Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-33915.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= 33917. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 12-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01011 SCF Done: E(RM06L) = -1795.28965898 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58362 -24.54586 -24.53833 -18.99395 -14.29177 Alpha occ. eigenvalues -- -14.23030 -14.20007 -14.19676 -14.19537 -10.16420 Alpha occ. eigenvalues -- -10.16128 -10.15237 -10.13818 -10.13723 -10.12227 Alpha occ. eigenvalues -- -10.12043 -10.11398 -10.11322 -10.11255 -10.10340 Alpha occ. eigenvalues -- -10.09903 -10.09638 -10.09211 -10.09134 -10.08563 Alpha occ. eigenvalues -- -10.08482 -10.08367 -10.08229 -10.08056 -10.07705 Alpha occ. eigenvalues -- -10.05907 -7.93758 -5.84896 -5.84492 -5.84104 Alpha occ. eigenvalues -- -1.21613 -1.21365 -1.05748 -1.01476 -0.94195 Alpha occ. eigenvalues -- -0.88651 -0.87272 -0.84545 -0.84343 -0.82144 Alpha occ. eigenvalues -- -0.79430 -0.77564 -0.76733 -0.74073 -0.73340 Alpha occ. eigenvalues -- -0.73235 -0.71183 -0.69655 -0.64138 -0.62738 Alpha occ. eigenvalues -- -0.60662 -0.60336 -0.60034 -0.59338 -0.57610 Alpha occ. eigenvalues -- -0.56636 -0.55519 -0.53044 -0.52596 -0.51167 Alpha occ. eigenvalues -- -0.50943 -0.50462 -0.48511 -0.48235 -0.46540 Alpha occ. eigenvalues -- -0.46260 -0.44846 -0.44320 -0.43860 -0.43206 Alpha occ. eigenvalues -- -0.42651 -0.42294 -0.41755 -0.41143 -0.40838 Alpha occ. eigenvalues -- -0.40352 -0.40121 -0.39959 -0.39545 -0.39046 Alpha occ. eigenvalues -- -0.38093 -0.37507 -0.37256 -0.36092 -0.35626 Alpha occ. eigenvalues -- -0.34642 -0.34253 -0.33936 -0.33408 -0.33319 Alpha occ. eigenvalues -- -0.33040 -0.32795 -0.32762 -0.32606 -0.31803 Alpha occ. eigenvalues -- -0.30755 -0.29977 -0.28214 -0.27905 -0.26366 Alpha occ. eigenvalues -- -0.26236 -0.26067 -0.25400 -0.25183 -0.24634 Alpha occ. eigenvalues -- -0.24254 -0.22889 -0.21188 Alpha virt. eigenvalues -- -0.08861 -0.05725 -0.04217 -0.04094 -0.03476 Alpha virt. eigenvalues -- -0.03028 -0.01063 0.00147 0.00610 0.01064 Alpha virt. eigenvalues -- 0.05912 0.06816 0.07645 0.08113 0.09025 Alpha virt. eigenvalues -- 0.10344 0.10878 0.10916 0.11560 0.11877 Alpha virt. eigenvalues -- 0.12672 0.12827 0.13519 0.13840 0.14622 Alpha virt. eigenvalues -- 0.14847 0.15120 0.15374 0.15678 0.16553 Alpha virt. eigenvalues -- 0.17067 0.17458 0.18120 0.18694 0.19319 Alpha virt. eigenvalues -- 0.19796 0.20033 0.20261 0.21120 0.22100 Alpha virt. eigenvalues -- 0.22928 0.23285 0.23976 0.24890 0.25295 Alpha virt. eigenvalues -- 0.27300 0.28486 0.28835 0.29458 0.30657 Alpha virt. eigenvalues -- 0.31593 0.31921 0.32465 0.33837 0.34918 Alpha virt. eigenvalues -- 0.36362 0.37266 0.37725 0.38437 0.39031 Alpha virt. eigenvalues -- 0.40622 0.41824 0.42951 0.44054 0.46719 Alpha virt. eigenvalues -- 0.47437 0.48679 0.49190 0.49799 0.50370 Alpha virt. eigenvalues -- 0.50555 0.50971 0.51198 0.52038 0.52760 Alpha virt. eigenvalues -- 0.52909 0.53547 0.54186 0.54446 0.55069 Alpha virt. eigenvalues -- 0.55355 0.55987 0.56577 0.57125 0.57254 Alpha virt. eigenvalues -- 0.57344 0.57701 0.57931 0.58454 0.58924 Alpha virt. eigenvalues -- 0.59468 0.59892 0.60654 0.60727 0.61723 Alpha virt. eigenvalues -- 0.62203 0.62999 0.63359 0.63878 0.64229 Alpha virt. eigenvalues -- 0.64341 0.64415 0.64921 0.65519 0.66335 Alpha virt. eigenvalues -- 0.67360 0.68654 0.69720 0.70312 0.71415 Alpha virt. eigenvalues -- 0.71633 0.71883 0.72924 0.73245 0.73572 Alpha virt. eigenvalues -- 0.74970 0.75676 0.76389 0.76751 0.76987 Alpha virt. eigenvalues -- 0.77121 0.77413 0.78700 0.79040 0.79490 Alpha virt. eigenvalues -- 0.80304 0.80465 0.80699 0.81091 0.81423 Alpha virt. eigenvalues -- 0.82160 0.82285 0.83004 0.83885 0.84543 Alpha virt. eigenvalues -- 0.84738 0.85316 0.85851 0.86121 0.86585 Alpha virt. eigenvalues -- 0.86638 0.87697 0.88019 0.88389 0.89170 Alpha virt. eigenvalues -- 0.90264 0.91804 0.91981 0.93136 0.93564 Alpha virt. eigenvalues -- 0.93969 0.95507 0.95756 0.95919 0.97620 Alpha virt. eigenvalues -- 0.98144 0.99309 0.99961 1.00780 1.01496 Alpha virt. eigenvalues -- 1.02661 1.03149 1.04776 1.06249 1.08297 Alpha virt. eigenvalues -- 1.08736 1.10511 1.10764 1.11957 1.12841 Alpha virt. eigenvalues -- 1.14088 1.14665 1.15724 1.16284 1.17019 Alpha virt. eigenvalues -- 1.17551 1.18436 1.19382 1.20009 1.20779 Alpha virt. eigenvalues -- 1.21357 1.22299 1.23029 1.23762 1.25271 Alpha virt. eigenvalues -- 1.26345 1.27010 1.28195 1.28829 1.30249 Alpha virt. eigenvalues -- 1.30566 1.30923 1.31494 1.32723 1.33235 Alpha virt. eigenvalues -- 1.33497 1.33897 1.34511 1.35436 1.35990 Alpha virt. eigenvalues -- 1.36415 1.36773 1.37396 1.38532 1.39729 Alpha virt. eigenvalues -- 1.40797 1.41303 1.41862 1.43019 1.44425 Alpha virt. eigenvalues -- 1.44886 1.45916 1.47531 1.48169 1.48555 Alpha virt. eigenvalues -- 1.49985 1.51234 1.51846 1.52968 1.54004 Alpha virt. eigenvalues -- 1.57203 1.58206 1.59234 1.60517 1.61730 Alpha virt. eigenvalues -- 1.63091 1.63931 1.65050 1.67801 1.69146 Alpha virt. eigenvalues -- 1.70788 1.72011 1.72894 1.73462 1.74368 Alpha virt. eigenvalues -- 1.74783 1.75232 1.75536 1.77046 1.78280 Alpha virt. eigenvalues -- 1.78635 1.78829 1.79115 1.79947 1.80932 Alpha virt. eigenvalues -- 1.81070 1.81345 1.83095 1.84116 1.84478 Alpha virt. eigenvalues -- 1.85584 1.86012 1.86415 1.87612 1.88532 Alpha virt. eigenvalues -- 1.89699 1.90179 1.90740 1.91393 1.91881 Alpha virt. eigenvalues -- 1.91934 1.92241 1.92832 1.93284 1.94925 Alpha virt. eigenvalues -- 1.95203 1.96266 1.96960 1.97073 1.97833 Alpha virt. eigenvalues -- 1.98972 1.99962 2.01337 2.02472 2.03494 Alpha virt. eigenvalues -- 2.04260 2.04395 2.05014 2.05224 2.06633 Alpha virt. eigenvalues -- 2.08140 2.08164 2.08917 2.09486 2.10440 Alpha virt. eigenvalues -- 2.11064 2.11471 2.13397 2.13891 2.14690 Alpha virt. eigenvalues -- 2.17882 2.18836 2.20662 2.21418 2.22578 Alpha virt. eigenvalues -- 2.23881 2.24187 2.24763 2.25816 2.26363 Alpha virt. eigenvalues -- 2.26903 2.27244 2.27999 2.29041 2.30385 Alpha virt. eigenvalues -- 2.30576 2.31164 2.31799 2.32941 2.33203 Alpha virt. eigenvalues -- 2.35226 2.35835 2.36605 2.37878 2.38529 Alpha virt. eigenvalues -- 2.39771 2.40343 2.41356 2.41755 2.42473 Alpha virt. eigenvalues -- 2.43156 2.45504 2.46692 2.47265 2.48273 Alpha virt. eigenvalues -- 2.49025 2.49381 2.49537 2.50508 2.51397 Alpha virt. eigenvalues -- 2.52297 2.53876 2.55240 2.55839 2.57362 Alpha virt. eigenvalues -- 2.57920 2.58222 2.59607 2.60122 2.60330 Alpha virt. eigenvalues -- 2.61162 2.61851 2.62134 2.62624 2.63147 Alpha virt. eigenvalues -- 2.63804 2.66109 2.66518 2.67684 2.68227 Alpha virt. eigenvalues -- 2.69983 2.71058 2.71257 2.72086 2.72788 Alpha virt. eigenvalues -- 2.74672 2.76004 2.77840 2.78575 2.79037 Alpha virt. eigenvalues -- 2.81053 2.81963 2.82241 2.83114 2.85171 Alpha virt. eigenvalues -- 2.85960 2.86217 2.87343 2.89941 2.92962 Alpha virt. eigenvalues -- 2.93310 2.95354 2.96174 2.97246 2.98271 Alpha virt. eigenvalues -- 3.00997 3.02082 3.05746 3.08717 3.09742 Alpha virt. eigenvalues -- 3.10931 3.11603 3.13390 3.15200 3.17128 Alpha virt. eigenvalues -- 3.17789 3.22923 3.23477 3.25135 3.25557 Alpha virt. eigenvalues -- 3.30808 3.31230 3.32410 3.35848 3.37089 Alpha virt. eigenvalues -- 3.40983 3.42298 3.44294 3.46854 3.47722 Alpha virt. eigenvalues -- 3.50785 3.51270 3.51823 3.52899 3.55001 Alpha virt. eigenvalues -- 3.57698 3.59158 3.62582 3.80811 3.86391 Alpha virt. eigenvalues -- 3.89755 4.03595 4.11522 4.14238 4.16300 Alpha virt. eigenvalues -- 4.17116 4.17704 4.22009 4.23074 4.23309 Alpha virt. eigenvalues -- 4.25124 4.27037 4.31383 4.36430 4.41122 Alpha virt. eigenvalues -- 4.43784 4.45023 4.49844 4.51347 4.52298 Alpha virt. eigenvalues -- 4.52831 4.57217 4.60833 4.68783 4.72984 Alpha virt. eigenvalues -- 4.73026 4.85197 4.95682 5.00410 5.36163 Alpha virt. eigenvalues -- 5.74677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.390250 -0.000057 -0.000000 0.000056 0.000078 -0.080549 2 F -0.000057 9.162797 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.135395 0.000000 -0.000000 -0.000000 4 O 0.000056 0.000015 0.000000 8.275604 -0.003617 0.002375 5 N 0.000078 -0.001310 -0.000000 -0.003617 6.765871 0.000006 6 N -0.080549 -0.000000 -0.000000 0.002375 0.000006 6.927585 7 N -0.000003 -0.000005 0.000000 -0.011788 0.253096 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082155 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002932 -0.000613 0.000000 0.208812 -0.040604 -0.002711 11 C -0.064416 -0.004481 -0.000000 -0.065454 0.003447 -0.062295 12 C 0.002624 -0.000003 -0.000000 -0.044929 0.230290 -0.002140 13 C -0.000266 -0.053062 0.000065 -0.052845 -0.011579 -0.000006 14 C 0.004046 0.000079 -0.000000 -0.002494 -0.000083 -0.004800 15 C 0.271495 -0.000036 0.000000 -0.000505 0.000419 0.436430 16 C -0.000034 0.241043 0.002946 0.002605 0.000703 -0.000001 17 C 0.000003 0.003022 0.003027 -0.006115 0.000486 0.000002 18 C -0.088346 -0.000000 -0.000000 0.000251 -0.000004 0.422182 19 C -0.000001 -0.034710 -0.032384 -0.000065 -0.000009 0.000000 20 C -0.000000 -0.000028 -0.036837 0.000834 0.000005 0.000000 21 C 0.000001 0.000542 0.000000 -0.000170 0.374755 -0.000000 22 C 0.310435 0.000000 0.000000 -0.000010 -0.000001 -0.115031 23 C -0.000000 0.002390 0.257632 -0.000011 0.000023 0.000000 24 C 0.002555 0.000000 -0.000000 0.000009 -0.000000 -0.062675 25 C 0.000000 -0.000001 0.000000 0.000230 -0.113880 -0.000000 26 C 0.000240 0.000000 0.000000 0.000000 0.000000 0.004402 27 C 0.000112 -0.000000 0.000000 -0.000033 0.000000 -0.008319 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000122 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000676 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003920 0.010110 0.000000 0.003107 -0.000025 0.003292 33 H -0.003696 0.000191 0.000000 -0.000470 -0.035641 0.000935 34 H -0.000190 0.008095 0.000000 0.003525 -0.032055 0.000137 35 H 0.000166 -0.000002 -0.000000 0.006160 -0.000002 0.005992 36 H -0.000143 0.000008 0.000000 -0.000324 -0.000001 0.000234 37 H 0.000494 0.000000 0.000000 0.000174 0.000001 0.000049 38 H 0.000007 0.000002 0.000000 0.284314 -0.006341 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018014 0.000034 -0.000000 40 H 0.000000 -0.000696 -0.001440 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000835 0.000004 -0.000001 0.000000 42 H 0.000000 0.001631 -0.000000 0.000001 -0.041537 0.000000 43 H -0.029710 0.000000 -0.000000 -0.000000 0.000000 0.003638 44 H -0.000000 -0.000000 0.000000 0.000003 0.004613 0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000012 46 H 0.000092 -0.000000 -0.000000 0.000137 -0.000000 0.015235 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 -0.002932 -0.064416 0.002624 2 F -0.000005 0.000018 0.000000 -0.000613 -0.004481 -0.000003 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011788 -0.000011 -0.000000 0.208812 -0.065454 -0.044929 5 N 0.253096 -0.082155 0.000000 -0.040604 0.003447 0.230290 6 N 0.000002 0.000000 -0.000000 -0.002711 -0.062295 -0.002140 7 N 6.873564 -0.065150 0.000000 -0.000814 0.000044 -0.053719 8 N -0.065150 6.779774 0.000000 -0.000116 0.000000 0.005448 9 N 0.000000 0.000000 6.741514 -0.000000 0.000000 0.000000 10 C -0.000814 -0.000116 -0.000000 4.896116 0.345538 0.328180 11 C 0.000044 0.000000 0.000000 0.345538 5.112807 -0.051719 12 C -0.053719 0.005448 0.000000 0.328180 -0.051719 5.044001 13 C -0.000701 -0.000620 0.000000 0.298207 -0.065195 -0.069468 14 C -0.000001 -0.000000 -0.000000 -0.047157 0.345123 0.004987 15 C -0.000016 -0.000000 0.000000 -0.042503 0.333765 -0.005693 16 C 0.000036 -0.000217 0.000000 -0.049229 0.000264 -0.004099 17 C 0.000446 -0.000113 -0.000000 -0.042906 -0.002953 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000174 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000093 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459544 -0.000000 0.000406 -0.000007 0.000001 0.000000 44 H -0.000000 0.486756 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000406 -0.000000 0.533513 -0.000147 -0.003769 0.000017 46 H -0.000007 -0.000000 -0.000147 0.514839 0.000016 -0.003639 47 H 0.000001 -0.000000 -0.003769 0.000016 0.503374 -0.000142 48 H 0.000000 0.000000 0.000017 -0.003639 -0.000142 0.505528 Mulliken charges: 1 1 S 0.291614 2 F -0.334918 3 F -0.327547 4 O -0.617387 5 N -0.264976 6 N -0.484477 7 N -0.338881 8 N -0.518730 9 N -0.533762 10 C 0.294144 11 C -0.121851 12 C -0.109892 13 C -0.021274 14 C -0.378157 15 C 0.060883 16 C 0.383203 17 C -0.154982 18 C 0.289943 19 C -0.285083 20 C -0.220304 21 C 0.252130 22 C -0.408007 23 C 0.424160 24 C 0.066709 25 C 0.205656 26 C -0.164868 27 C -0.154516 28 C -0.139376 29 C -0.133942 30 C 0.056809 31 C 0.271955 32 H 0.143237 33 H 0.181632 34 H 0.170398 35 H 0.154583 36 H 0.132454 37 H 0.143510 38 H 0.359809 39 H 0.163887 40 H 0.197516 41 H 0.178599 42 H 0.206604 43 H 0.208117 44 H 0.182570 45 H 0.158102 46 H 0.169251 47 H 0.183586 48 H 0.181868 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291614 2 F -0.334918 3 F -0.327547 4 O -0.257578 5 N -0.264976 6 N -0.484477 7 N -0.338881 8 N -0.518730 9 N -0.533762 10 C 0.294144 11 C 0.021386 12 C 0.242138 13 C -0.021274 14 C 0.052391 15 C 0.060883 16 C 0.383203 17 C 0.008905 18 C 0.289943 19 C -0.087567 20 C -0.041705 21 C 0.458734 22 C -0.199890 23 C 0.424160 24 C 0.066709 25 C 0.388226 26 C -0.006766 27 C 0.014735 28 C 0.044210 29 C 0.047926 30 C 0.056809 31 C 0.271955 Electronic spatial extent (au): = 17466.5436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4239 Y= -3.0198 Z= 5.2590 Tot= 8.1360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.6579 YY= -188.6156 ZZ= -166.5366 XY= -1.1795 XZ= 27.7868 YZ= -5.0205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3878 YY= 15.6544 ZZ= 37.7334 XY= -1.1795 XZ= 27.7868 YZ= -5.0205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -669.0578 YYY= 21.1594 ZZZ= -37.3081 XYY= 10.5883 XXY= -119.2815 XXZ= 231.8412 XZZ= -28.2210 YZZ= 13.9823 YYZ= -37.6569 XYZ= 29.3835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26670.6968 YYYY= -2592.4401 ZZZZ= -1990.0952 XXXY= -215.0184 XXXZ= 1910.6181 YYYX= 499.3054 YYYZ= -15.4021 ZZZX= 105.6624 ZZZY= 75.4753 XXYY= -3827.2481 XXZZ= -3495.5581 YYZZ= -786.0698 XXYZ= 37.0058 YYXZ= 72.8594 ZZXY= 38.0386 N-N= 3.104925864908D+03 E-N=-1.041215659654D+04 KE= 1.783702920839D+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 0.001258756 0.000426174 -0.001358490 2 9 -0.000323935 0.000095322 -0.001594785 3 9 -0.002354296 -0.000267126 -0.000663948 4 8 0.001255705 0.001424120 -0.001638554 5 7 -0.001954932 0.000620708 0.000739585 6 7 0.000752789 0.000443141 -0.002089806 7 7 -0.001106735 0.001226495 0.000479308 8 7 -0.000460450 0.001095996 -0.000965870 9 7 0.001339276 0.000348942 -0.000634952 10 6 -0.001312534 -0.000966091 0.002003445 11 6 -0.000495720 -0.000096729 0.000613643 12 6 0.000360420 -0.001224400 0.000921569 13 6 0.000273973 0.000178464 -0.000510054 14 6 -0.000254808 -0.000085788 0.000419490 15 6 -0.001687130 -0.000557322 0.002412869 16 6 0.000355185 -0.000389134 0.001882775 17 6 0.000547865 -0.000002576 0.000225890 18 6 0.000351865 0.000009818 0.000804082 19 6 -0.000807426 -0.000032842 -0.000045350 20 6 -0.000971703 0.000111289 -0.000858636 21 6 0.002017285 -0.004101692 0.002519566 22 6 -0.000092613 -0.000271513 0.000199900 23 6 0.003526739 0.000305985 0.001148362 24 6 -0.000699611 -0.000115796 0.000262072 25 6 0.001161473 0.001617301 -0.002870274 26 6 0.000526356 -0.000186008 0.001344676 27 6 0.000529750 0.000159878 -0.000215566 28 6 0.001149057 0.000039479 0.001000791 29 6 -0.000235708 0.000332113 -0.002235046 30 6 0.000033662 0.000000448 0.000047784 31 6 -0.002627763 -0.000655738 0.001062632 32 1 0.000418864 0.000005320 -0.000560947 33 1 -0.000400138 0.000313102 0.000375964 34 1 0.000272832 0.000332906 -0.000378790 35 1 -0.000031978 -0.000348646 -0.000390696 36 1 0.000129548 -0.000057428 -0.000032008 37 1 -0.000156901 0.000094896 0.000025510 38 1 -0.000564460 -0.000238082 -0.000462031 39 1 -0.000577614 0.000155218 -0.000325564 40 1 0.000143637 -0.000036823 0.000176514 41 1 0.000297038 0.000051308 -0.000174145 42 1 0.000329078 0.000104292 -0.000076752 43 1 -0.000138228 -0.000027408 0.000180634 44 1 0.000082159 0.000064784 -0.000225030 45 1 0.000285286 0.000178051 -0.000470208 46 1 0.000756631 0.000160310 -0.000484214 47 1 -0.000469250 -0.000150138 0.000374570 48 1 -0.000431299 -0.000084581 0.000040084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101692 RMS 0.000985879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454497 RMS 0.000607653 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-5.16097188D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06718973 RMS(Int)= 0.00102337 Iteration 2 RMS(Cart)= 0.00196561 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00095 0.00000 -0.00315 -0.00315 3.32177 R2 3.23696 -0.00108 0.00000 -0.00357 -0.00357 3.23339 R3 2.56933 -0.00162 0.00000 -0.00305 -0.00305 2.56629 R4 2.53326 0.00246 0.00000 0.00430 0.00430 2.53757 R5 2.66157 0.00243 0.00000 0.00548 0.00548 2.66705 R6 1.84062 -0.00007 0.00000 -0.00014 -0.00014 1.84047 R7 2.57044 0.00163 0.00000 0.00272 0.00273 2.57316 R8 2.73482 0.00054 0.00000 0.00140 0.00140 2.73622 R9 2.54752 -0.00206 0.00000 -0.00385 -0.00386 2.54366 R10 2.45366 0.00240 0.00000 0.00376 0.00376 2.45742 R11 2.60112 0.00156 0.00000 0.00331 0.00331 2.60443 R12 2.51063 -0.00091 0.00000 -0.00157 -0.00157 2.50906 R13 2.49812 0.00345 0.00000 0.00583 0.00583 2.50395 R14 2.55908 0.00144 0.00000 0.00295 0.00295 2.56203 R15 2.20861 0.00152 0.00000 0.00125 0.00125 2.20986 R16 2.94636 0.00056 0.00000 0.00206 0.00206 2.94842 R17 2.92101 0.00044 0.00000 0.00157 0.00157 2.92258 R18 2.89062 0.00004 0.00000 0.00013 0.00013 2.89076 R19 2.88133 0.00019 0.00000 0.00063 0.00063 2.88196 R20 2.83537 0.00065 0.00000 0.00200 0.00200 2.83737 R21 2.07301 -0.00063 0.00000 -0.00186 -0.00186 2.07115 R22 2.06789 -0.00027 0.00000 -0.00078 -0.00078 2.06711 R23 2.06222 -0.00054 0.00000 -0.00157 -0.00157 2.06065 R24 2.63472 0.00030 0.00000 0.00065 0.00065 2.63537 R25 2.63883 0.00055 0.00000 0.00122 0.00122 2.64004 R26 2.06107 0.00010 0.00000 0.00029 0.00029 2.06136 R27 2.06581 -0.00010 0.00000 -0.00028 -0.00028 2.06553 R28 2.06417 -0.00013 0.00000 -0.00039 -0.00039 2.06378 R29 2.61679 0.00006 0.00000 0.00011 0.00011 2.61691 R30 2.62763 0.00018 0.00000 0.00041 0.00041 2.62804 R31 2.05035 -0.00012 0.00000 -0.00034 -0.00034 2.05001 R32 2.60143 -0.00014 0.00000 -0.00043 -0.00043 2.60100 R33 2.76647 0.00011 0.00000 0.00030 0.00030 2.76677 R34 2.62262 -0.00003 0.00000 -0.00009 -0.00010 2.62252 R35 2.04614 0.00004 0.00000 0.00012 0.00012 2.04626 R36 2.62102 0.00008 0.00000 0.00017 0.00017 2.62118 R37 2.04798 0.00007 0.00000 0.00021 0.00021 2.04819 R38 2.04432 -0.00023 0.00000 -0.00064 -0.00064 2.04368 R39 2.04242 0.00006 0.00000 0.00016 0.00016 2.04257 R40 2.65166 0.00102 0.00000 0.00227 0.00227 2.65393 R41 2.65154 0.00136 0.00000 0.00300 0.00300 2.65454 R42 2.04258 0.00019 0.00000 0.00054 0.00054 2.04312 R43 2.61468 -0.00042 0.00000 -0.00086 -0.00086 2.61381 R44 2.05293 -0.00051 0.00000 -0.00144 -0.00144 2.05148 R45 2.61685 -0.00057 0.00000 -0.00119 -0.00119 2.61566 R46 2.05003 -0.00036 0.00000 -0.00101 -0.00101 2.04902 R47 2.65306 0.00102 0.00000 0.00229 0.00229 2.65535 R48 2.05059 -0.00018 0.00000 -0.00050 -0.00050 2.05009 R49 2.65105 0.00069 0.00000 0.00153 0.00153 2.65258 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00138 0.00000 -0.00331 -0.00331 2.68955 A1 1.55446 0.00101 0.00000 0.00295 0.00295 1.55742 A2 1.86644 0.00003 0.00000 0.00018 0.00018 1.86662 A3 2.08936 0.00008 0.00000 0.00097 0.00097 2.09033 A4 1.91009 0.00050 0.00000 0.00165 0.00164 1.91173 A5 2.27120 -0.00057 0.00000 -0.00161 -0.00162 2.26959 A6 1.95438 -0.00086 0.00000 -0.00207 -0.00207 1.95231 A7 1.77775 0.00153 0.00000 0.00519 0.00519 1.78295 A8 1.78303 0.00122 0.00000 0.00685 0.00684 1.78988 A9 1.86407 0.00055 0.00000 0.00549 0.00549 1.86957 A10 1.89874 0.00010 0.00000 0.00160 0.00159 1.90033 A11 1.93457 -0.00050 0.00000 -0.00440 -0.00440 1.93018 A12 1.92265 -0.00041 0.00000 -0.00148 -0.00149 1.92116 A13 1.91144 -0.00002 0.00000 -0.00097 -0.00097 1.91047 A14 1.93125 0.00028 0.00000 -0.00007 -0.00007 1.93117 A15 1.93435 0.00029 0.00000 0.00366 0.00364 1.93799 A16 1.95511 0.00012 0.00000 0.00414 0.00412 1.95923 A17 1.85004 -0.00009 0.00000 -0.00220 -0.00220 1.84784 A18 1.92763 0.00000 0.00000 0.00254 0.00252 1.93014 A19 1.91384 -0.00037 0.00000 -0.00729 -0.00728 1.90655 A20 1.88025 0.00002 0.00000 -0.00154 -0.00154 1.87871 A21 1.93493 -0.00021 0.00000 -0.00080 -0.00080 1.93413 A22 1.90249 -0.00038 0.00000 -0.00422 -0.00422 1.89827 A23 1.87705 0.00017 0.00000 0.00087 0.00087 1.87792 A24 1.89147 0.00056 0.00000 0.00455 0.00455 1.89602 A25 1.95675 0.00003 0.00000 0.00100 0.00100 1.95776 A26 1.90036 -0.00019 0.00000 -0.00167 -0.00168 1.89868 A27 2.14449 -0.00052 0.00000 -0.00214 -0.00214 2.14236 A28 2.10963 0.00045 0.00000 0.00175 0.00175 2.11138 A29 2.02905 0.00006 0.00000 0.00039 0.00039 2.02944 A30 1.91858 0.00078 0.00000 0.00561 0.00561 1.92419 A31 1.93313 0.00002 0.00000 -0.00022 -0.00023 1.93291 A32 1.92900 -0.00023 0.00000 -0.00181 -0.00181 1.92719 A33 1.89695 -0.00033 0.00000 -0.00132 -0.00133 1.89562 A34 1.89319 -0.00021 0.00000 -0.00059 -0.00059 1.89260 A35 1.89210 -0.00005 0.00000 -0.00176 -0.00177 1.89033 A36 1.98677 -0.00040 0.00000 -0.00095 -0.00095 1.98582 A37 2.11238 -0.00011 0.00000 -0.00073 -0.00075 2.11163 A38 2.18395 0.00052 0.00000 0.00179 0.00177 2.18573 A39 2.07782 -0.00013 0.00000 -0.00052 -0.00052 2.07730 A40 2.04442 0.00016 0.00000 0.00061 0.00061 2.04504 A41 2.16089 -0.00003 0.00000 -0.00006 -0.00006 2.16082 A42 2.13331 0.00001 0.00000 0.00025 0.00024 2.13355 A43 2.05037 0.00065 0.00000 0.00399 0.00399 2.05435 A44 2.09949 -0.00066 0.00000 -0.00420 -0.00421 2.09528 A45 1.99978 0.00024 0.00000 0.00105 0.00105 2.00084 A46 2.07754 0.00122 0.00000 0.00482 0.00482 2.08237 A47 2.20586 -0.00146 0.00000 -0.00587 -0.00588 2.19998 A48 2.04720 -0.00029 0.00000 -0.00138 -0.00138 2.04582 A49 2.11374 -0.00009 0.00000 -0.00076 -0.00076 2.11298 A50 2.12225 0.00038 0.00000 0.00214 0.00214 2.12438 A51 2.06881 -0.00046 0.00000 -0.00199 -0.00199 2.06682 A52 2.12407 -0.00011 0.00000 -0.00114 -0.00114 2.12293 A53 2.09030 0.00057 0.00000 0.00314 0.00314 2.09344 A54 1.93424 -0.00130 0.00000 -0.00537 -0.00538 1.92886 A55 2.13482 0.00046 0.00000 0.00150 0.00150 2.13633 A56 2.21410 0.00084 0.00000 0.00387 0.00387 2.21797 A57 1.92935 0.00000 0.00000 -0.00097 -0.00097 1.92837 A58 2.10619 -0.00023 0.00000 -0.00092 -0.00092 2.10528 A59 2.24762 0.00022 0.00000 0.00189 0.00189 2.24951 A60 2.06979 -0.00023 0.00000 -0.00089 -0.00089 2.06889 A61 2.08630 -0.00048 0.00000 -0.00191 -0.00191 2.08439 A62 2.12710 0.00070 0.00000 0.00280 0.00280 2.12990 A63 2.12517 -0.00121 0.00000 -0.00487 -0.00487 2.12030 A64 2.08778 0.00111 0.00000 0.00437 0.00437 2.09215 A65 2.07024 0.00010 0.00000 0.00050 0.00050 2.07073 A66 2.01936 -0.00195 0.00000 -0.00816 -0.00816 2.01120 A67 2.11424 0.00082 0.00000 0.00309 0.00309 2.11733 A68 2.14954 0.00114 0.00000 0.00507 0.00507 2.15462 A69 2.11170 -0.00015 0.00000 -0.00052 -0.00052 2.11118 A70 2.09509 0.00035 0.00000 0.00200 0.00200 2.09709 A71 2.07639 -0.00021 0.00000 -0.00147 -0.00147 2.07491 A72 2.10872 0.00038 0.00000 0.00178 0.00178 2.11050 A73 2.06811 0.00067 0.00000 0.00445 0.00445 2.07256 A74 2.10635 -0.00104 0.00000 -0.00622 -0.00622 2.10013 A75 2.09453 -0.00053 0.00000 -0.00223 -0.00223 2.09230 A76 2.10318 -0.00034 0.00000 -0.00266 -0.00266 2.10051 A77 2.08548 0.00087 0.00000 0.00489 0.00489 2.09037 A78 2.09701 -0.00099 0.00000 -0.00437 -0.00437 2.09264 A79 2.10167 0.00005 0.00000 -0.00059 -0.00059 2.10108 A80 2.08451 0.00094 0.00000 0.00496 0.00496 2.08947 A81 2.08418 0.00118 0.00000 0.00485 0.00485 2.08903 A82 2.09782 -0.00036 0.00000 -0.00151 -0.00151 2.09632 A83 2.10118 -0.00082 0.00000 -0.00335 -0.00335 2.09784 A84 3.14085 0.00005 0.00000 0.00269 0.00269 3.14354 A85 3.14167 0.00002 0.00000 0.00107 0.00107 3.14274 D1 0.00732 -0.00004 0.00000 -0.00096 -0.00096 0.00636 D2 -3.12159 -0.00015 0.00000 -0.00967 -0.00966 -3.13125 D3 -0.00706 0.00002 0.00000 0.00124 0.00124 -0.00582 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00040 0.00000 -0.02834 -0.02835 -2.87586 D6 -0.77262 -0.00052 0.00000 -0.02620 -0.02619 -0.79881 D7 1.35462 -0.00043 0.00000 -0.02804 -0.02803 1.32659 D8 3.00670 -0.00005 0.00000 0.00011 0.00010 3.00680 D9 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-0.00010 0.00000 -0.02727 -0.02727 -0.87079 D46 -2.93077 0.00014 0.00000 -0.02447 -0.02447 -2.95524 D47 1.25449 -0.00001 0.00000 -0.02603 -0.02603 1.22846 D48 -3.03950 -0.00010 0.00000 -0.05284 -0.05284 -3.09234 D49 0.09834 -0.00011 0.00000 -0.05375 -0.05375 0.04459 D50 1.19135 -0.00046 0.00000 -0.05635 -0.05635 1.13501 D51 -1.95399 -0.00048 0.00000 -0.05725 -0.05726 -2.01125 D52 -0.93140 -0.00012 0.00000 -0.05381 -0.05380 -0.98521 D53 2.20643 -0.00013 0.00000 -0.05471 -0.05471 2.15172 D54 1.11959 0.00020 0.00000 0.00884 0.00885 1.12844 D55 -0.97699 0.00009 0.00000 0.00700 0.00700 -0.96999 D56 -3.07430 0.00030 0.00000 0.01054 0.01054 -3.06376 D57 -1.05764 -0.00017 0.00000 -0.00096 -0.00096 -1.05859 D58 3.12897 -0.00028 0.00000 -0.00280 -0.00281 3.12616 D59 1.03165 -0.00007 0.00000 0.00074 0.00074 1.03239 D60 -3.12712 0.00004 0.00000 0.00390 0.00390 -3.12321 D61 1.05949 -0.00007 0.00000 0.00206 0.00205 1.06154 D62 -1.03782 0.00014 0.00000 0.00560 0.00560 -1.03223 D63 1.79260 -0.00012 0.00000 -0.00087 -0.00088 1.79173 D64 -1.33480 -0.00025 0.00000 -0.01059 -0.01060 -1.34540 D65 -2.32525 0.00035 0.00000 0.00876 0.00877 -2.31648 D66 0.83053 0.00023 0.00000 -0.00096 -0.00096 0.82958 D67 -0.23540 -0.00009 0.00000 0.00044 0.00044 -0.23496 D68 2.92038 -0.00022 0.00000 -0.00928 -0.00928 2.91110 D69 0.00340 -0.00011 0.00000 -0.00492 -0.00492 -0.00152 D70 3.13311 -0.00003 0.00000 -0.00139 -0.00139 3.13171 D71 -3.13460 -0.00010 0.00000 -0.00406 -0.00406 -3.13865 D72 -0.00489 -0.00001 0.00000 -0.00053 -0.00053 -0.00542 D73 -3.13650 0.00003 0.00000 0.00169 0.00170 -3.13480 D74 0.01285 -0.00007 0.00000 -0.00321 -0.00321 0.00964 D75 0.00158 0.00002 0.00000 0.00084 0.00084 0.00242 D76 -3.13226 -0.00009 0.00000 -0.00406 -0.00407 -3.13633 D77 3.13445 0.00009 0.00000 0.00392 0.00392 3.13837 D78 -0.00463 0.00006 0.00000 0.00249 0.00249 -0.00213 D79 0.00453 0.00001 0.00000 0.00046 0.00046 0.00499 D80 -3.13454 -0.00002 0.00000 -0.00097 -0.00097 -3.13551 D81 0.00182 -0.00003 0.00000 -0.00110 -0.00109 0.00072 D82 -3.14084 -0.00002 0.00000 -0.00090 -0.00090 3.14145 D83 3.13544 0.00009 0.00000 0.00397 0.00397 3.13940 D84 -0.00722 0.00009 0.00000 0.00417 0.00416 -0.00306 D85 0.00583 -0.00001 0.00000 -0.00134 -0.00134 0.00449 D86 3.13919 -0.00000 0.00000 -0.00069 -0.00069 3.13850 D87 -3.13707 0.00004 0.00000 0.00212 0.00211 -3.13496 D88 -0.00370 0.00005 0.00000 0.00276 0.00276 -0.00094 D89 -3.08497 -0.00003 0.00000 -0.00311 -0.00311 -3.08808 D90 0.05736 -0.00006 0.00000 -0.00482 -0.00482 0.05254 D91 0.05798 -0.00009 0.00000 -0.00671 -0.00671 0.05127 D92 -3.08288 -0.00012 0.00000 -0.00841 -0.00841 -3.09129 D93 3.14042 0.00003 0.00000 0.00124 0.00124 -3.14153 D94 -0.00078 -0.00002 0.00000 -0.00070 -0.00070 -0.00148 D95 -0.00370 0.00006 0.00000 0.00267 0.00267 -0.00103 D96 3.13828 0.00002 0.00000 0.00073 0.00073 3.13901 D97 3.13974 -0.00002 0.00000 -0.00094 -0.00094 3.13880 D98 -0.00224 0.00002 0.00000 0.00101 0.00101 -0.00123 D99 -0.00081 -0.00003 0.00000 -0.00113 -0.00113 -0.00194 D100 3.14039 0.00002 0.00000 0.00082 0.00082 3.14122 D101 -3.13976 -0.00002 0.00000 -0.00121 -0.00121 -3.14097 D102 0.00718 -0.00004 0.00000 -0.00210 -0.00210 0.00508 D103 0.00110 0.00001 0.00000 0.00048 0.00048 0.00158 D104 -3.13514 -0.00001 0.00000 -0.00041 -0.00041 -3.13555 D105 3.14024 0.00003 0.00000 0.00148 0.00148 -3.14146 D106 0.00098 -0.00001 0.00000 -0.00027 -0.00027 0.00071 D107 -0.00064 -0.00000 0.00000 -0.00017 -0.00017 -0.00081 D108 -3.13990 -0.00004 0.00000 -0.00192 -0.00192 3.14136 D109 -0.00087 -0.00001 0.00000 -0.00044 -0.00044 -0.00131 D110 -3.14016 -0.00001 0.00000 -0.00030 -0.00030 -3.14046 D111 3.13543 0.00001 0.00000 0.00045 0.00045 3.13588 D112 -0.00386 0.00001 0.00000 0.00059 0.00059 -0.00326 D113 -0.00005 -0.00000 0.00000 -0.00017 -0.00017 -0.00022 D114 -3.14095 -0.00001 0.00000 -0.00063 -0.00063 -3.14158 D115 3.13916 0.00004 0.00000 0.00163 0.00163 3.14079 D116 -0.00174 0.00003 0.00000 0.00117 0.00117 -0.00058 D117 0.00016 0.00000 0.00000 0.00009 0.00009 0.00025 D118 -3.14064 0.00001 0.00000 0.00063 0.00063 -3.14001 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00048 0.00048 -0.00085 D121 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D122 3.14110 -0.00001 0.00000 -0.00033 -0.00033 3.14077 D123 3.14121 0.00001 0.00000 0.00067 0.00067 -3.14131 D124 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00105 Item Value Threshold Converged? Maximum Force 0.003454 0.000002 NO RMS Force 0.000608 0.000001 NO Maximum Displacement 0.338654 0.000006 NO RMS Displacement 0.067234 0.000004 NO Predicted change in Energy=-2.717794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772356 -1.443682 2.617555 2 9 0 -3.563753 -1.133182 1.700831 3 9 0 -6.927459 -1.046052 -1.562957 4 8 0 -0.809016 0.398067 -1.171632 5 7 0 -2.253172 2.015213 0.860089 6 7 0 1.593478 -1.019080 0.215518 7 7 0 -1.984831 2.802751 -0.217824 8 7 0 -3.904537 3.459513 0.791710 9 7 0 8.769862 0.598997 -1.771856 10 6 0 -1.529268 -0.143881 -0.085622 11 6 0 -0.848713 -1.497507 0.287056 12 6 0 -1.448905 0.836872 1.107494 13 6 0 -2.985799 -0.396934 -0.478727 14 6 0 -0.777545 -2.425429 -0.921135 15 6 0 0.514999 -1.302884 0.884401 16 6 0 -3.937616 -0.876185 0.420832 17 6 0 -3.433182 -0.148643 -1.778708 18 6 0 2.689889 -0.889875 1.040526 19 6 0 -5.263627 -1.102285 0.091801 20 6 0 -4.752745 -0.361692 -2.162642 21 6 0 -3.402867 2.415147 1.434627 22 6 0 2.427796 -1.083596 2.377773 23 6 0 -5.647591 -0.836219 -1.214992 24 6 0 3.993876 -0.572580 0.455233 25 6 0 -3.007318 3.649676 -0.206760 26 6 0 5.152511 -0.493086 1.244906 27 6 0 4.103176 -0.341296 -0.925998 28 6 0 6.378907 -0.191790 0.680696 29 6 0 5.325051 -0.039875 -1.502218 30 6 0 6.475781 0.037943 -0.702157 31 6 0 7.735571 0.346432 -1.288159 32 1 0 -1.485709 -1.952018 1.054439 33 1 0 -0.407014 1.143178 1.238579 34 1 0 -1.801736 0.385796 2.035461 35 1 0 -0.131680 -1.996948 -1.688702 36 1 0 -1.771336 -2.581371 -1.348665 37 1 0 -0.372210 -3.397362 -0.631755 38 1 0 -1.068261 1.333955 -1.245517 39 1 0 -2.710621 0.220061 -2.498981 40 1 0 -5.967088 -1.470416 0.828114 41 1 0 -5.089254 -0.165571 -3.174097 42 1 0 -3.816926 1.924823 2.305097 43 1 0 3.108924 -1.040551 3.215939 44 1 0 -3.094934 4.434467 -0.945243 45 1 0 5.097144 -0.672866 2.314081 46 1 0 3.209737 -0.402453 -1.537322 47 1 0 7.267815 -0.133969 1.299905 48 1 0 5.399437 0.137204 -2.570219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442819 0.000000 3 F 8.770515 4.687689 0.000000 4 O 4.500079 4.264311 6.298727 0.000000 5 N 4.920006 3.512387 6.090276 2.971303 0.000000 6 N 2.573773 5.368074 8.704601 3.115200 4.941571 7 N 5.802899 4.654653 6.407202 2.841619 1.361660 8 N 7.017718 4.694197 5.914612 4.775921 2.194923 9 N 9.348773 12.929736 15.784667 9.599768 11.421037 10 C 3.780756 2.882579 5.668942 1.411343 2.465785 11 C 2.839364 3.082684 6.370048 2.392184 3.826235 12 C 3.523522 2.950549 6.378970 2.407576 1.447944 13 C 4.980599 2.372038 4.139275 2.418786 2.854405 14 C 3.986018 4.038262 6.335302 2.834760 5.006948 15 C 1.757805 4.163121 7.838731 2.978846 4.321242 16 C 5.227952 1.358020 3.592135 3.734675 3.374979 17 C 6.220193 3.618503 3.614120 2.748396 3.610810 18 C 2.543747 6.293110 9.964732 4.335294 5.736370 19 C 6.552029 2.340834 2.347280 4.867328 4.401352 20 C 7.385643 4.115255 2.357403 4.136705 4.586333 21 C 5.807096 3.561936 5.778249 4.193956 1.346046 22 C 1.711035 6.029874 10.151432 5.026983 5.815277 23 C 7.501543 3.596192 1.342822 4.993711 4.894764 24 C 3.976511 7.680075 11.116331 5.163005 6.773935 25 C 6.942981 5.179213 6.265512 4.041840 2.092456 26 C 4.687596 8.751620 12.414328 6.494122 7.828396 27 C 4.986620 8.143041 11.071463 4.973592 7.010449 28 C 6.062348 10.039092 13.521209 7.446159 8.911555 29 C 6.298431 9.511345 12.293904 6.158560 8.199594 30 C 6.763487 10.389327 13.474526 7.308786 9.085418 31 C 8.182021 11.781259 14.731564 8.545538 10.352525 32 H 2.792955 2.325206 6.106077 3.306993 4.045454 33 H 3.159799 3.919247 7.426812 2.554588 2.076535 34 H 3.211195 2.350314 6.424317 3.357245 2.059197 35 H 4.434775 4.900424 6.863135 2.542093 5.205237 36 H 4.847227 3.822230 5.384118 3.135993 5.122436 37 H 3.960419 4.555593 7.026171 3.858439 5.921114 38 H 5.101613 4.582053 6.332093 0.973937 2.510319 39 H 6.409220 4.494165 4.501211 2.325864 3.836037 40 H 6.973014 2.579027 2.611440 5.839171 5.093507 41 H 8.338781 5.198879 2.598079 4.758990 5.392016 42 H 5.701400 3.127400 5.784753 4.844188 2.131091 43 H 2.445430 6.843154 11.116063 6.055630 6.606042 44 H 7.886831 6.182250 6.716093 4.644266 3.133780 45 H 4.403413 8.694775 12.639691 6.941169 7.960340 46 H 4.928284 7.543194 10.157639 4.113993 6.437085 47 H 6.755926 10.884945 14.509778 8.463259 9.770446 48 H 7.128960 10.009722 12.424453 6.369379 8.593972 6 7 8 9 10 6 N 0.000000 7 N 5.253425 0.000000 8 N 7.114631 2.266223 0.000000 9 N 7.620257 11.087605 13.243671 0.000000 10 C 3.257023 2.984569 4.404097 10.462664 0.000000 11 C 2.489640 4.476369 5.845065 10.057407 1.560239 12 C 3.673728 2.430712 3.606674 10.619343 1.546563 13 C 4.673202 3.362735 4.162965 11.868430 1.529722 14 C 2.981870 5.411658 6.880731 10.051063 2.543350 15 C 1.300411 4.931560 6.497794 8.877817 2.542294 16 C 5.536748 4.213765 4.351658 12.979370 2.567665 17 C 5.477400 3.639341 4.455111 12.225927 2.547833 18 C 1.378205 6.088672 7.903514 6.862384 4.430124 19 C 6.858726 5.108392 4.811133 14.258556 3.859464 20 C 6.808990 4.632209 4.904005 13.562321 3.840867 21 C 6.184142 2.211709 1.325035 12.718305 3.517123 22 C 2.318533 6.427448 7.953231 7.763526 4.754969 23 C 7.383284 5.258541 5.051575 14.499410 4.326129 24 C 2.453311 6.898609 8.874454 5.398385 5.566096 25 C 6.568327 1.327736 1.355768 12.266138 4.073129 26 C 3.742061 7.996485 9.892348 4.835155 6.821907 27 C 2.839195 6.888422 9.028850 4.835038 5.698212 28 C 4.878639 8.928982 10.912999 3.515256 7.945361 29 C 4.223043 7.947614 10.133761 3.513913 6.999946 30 C 5.079006 8.914072 11.031309 2.592653 8.030814 31 C 6.469233 10.082923 12.227398 1.169406 9.355412 32 H 3.324990 4.947282 5.933332 10.939487 2.137989 33 H 3.118330 2.713816 4.218740 9.673361 2.160899 34 H 4.100409 3.309454 3.926376 11.238319 2.203132 35 H 2.749263 5.351145 7.082363 9.272718 2.820811 36 H 4.026090 5.505738 6.754557 11.018652 2.755945 37 H 3.199692 6.419758 7.843490 10.042321 3.496024 38 H 3.841387 2.013359 4.088123 9.879569 1.934394 39 H 5.237294 3.521468 4.769500 11.509727 2.711522 40 H 7.598759 5.933996 5.344122 15.106953 4.721108 41 H 7.541676 5.214204 5.502038 13.950840 4.713030 42 H 6.504259 3.239206 2.157149 13.296864 3.902365 43 H 3.361482 7.246243 8.678485 7.720909 5.763431 44 H 7.284899 2.103323 2.150115 12.496701 4.914421 45 H 4.098720 8.285218 10.021200 5.639271 7.067371 46 H 2.462716 6.244833 8.423305 5.654458 4.963110 47 H 5.844434 9.825440 11.747035 3.497013 8.905529 48 H 4.856196 8.195506 10.435720 3.494339 7.366083 11 12 13 14 15 11 C 0.000000 12 C 2.546109 0.000000 13 C 2.522859 2.529904 0.000000 14 C 1.525066 3.899828 3.030989 0.000000 15 C 1.501469 2.912944 3.864511 2.488119 0.000000 16 C 3.153610 3.098346 1.394576 3.766573 4.496970 17 C 3.572995 3.638510 1.397051 3.601610 4.900261 18 C 3.668601 4.485058 5.896147 4.269559 2.219256 19 C 4.436868 4.398189 2.451841 4.785570 5.836178 20 C 4.746847 4.800593 2.441088 4.647855 6.157876 21 C 4.811391 2.532970 3.426758 5.989415 5.429197 22 C 3.908700 4.508949 6.159392 4.791401 2.436605 23 C 5.071753 5.081548 2.796461 5.131207 6.527077 24 C 4.932995 5.660024 7.044075 5.300368 3.580519 25 C 5.603295 3.473871 4.055796 6.510692 6.174560 26 C 6.159629 6.735456 8.319389 6.602367 4.721468 27 C 5.227765 6.028994 7.103288 5.307077 4.132458 28 C 7.355157 7.906639 9.438435 7.666147 5.971720 29 C 6.591020 7.312028 8.381244 6.578009 5.516135 30 C 7.548798 8.167850 9.474203 7.663347 6.312361 31 C 8.920277 9.504435 10.777548 8.960529 7.718609 32 H 1.096003 2.789637 2.649368 2.151396 2.110242 33 H 2.841428 1.093867 3.459945 4.187674 2.637948 34 H 2.740804 1.090451 2.887181 4.206354 3.089311 35 H 2.160369 4.193367 3.488564 1.090824 2.742403 36 H 2.168312 4.221500 2.646408 1.093033 3.442156 37 H 2.163497 4.702446 3.982064 1.092105 2.733625 38 H 3.227097 2.434880 2.694604 3.784535 3.741147 39 H 3.765467 3.870277 2.130218 3.636619 4.916427 40 H 5.146964 5.080906 3.427577 5.559071 6.484496 41 H 5.633455 5.708682 3.426816 5.364105 7.012313 42 H 4.959347 2.867998 3.719006 6.210563 5.585879 43 H 4.944700 5.361349 7.156147 5.842765 3.497618 44 H 6.461608 4.457110 4.855099 7.240790 7.021141 45 H 6.335778 6.825388 8.556278 6.931816 4.841174 46 H 4.582413 5.498538 6.285326 4.513373 3.733247 47 H 8.292353 8.772728 10.410056 8.655150 6.865824 48 H 7.062271 7.804799 8.658627 6.887792 6.153535 16 17 18 19 20 16 C 0.000000 17 C 2.371023 0.000000 18 C 6.656427 6.781556 0.000000 19 C 1.384807 2.785457 8.012716 0.000000 20 C 2.757440 1.390698 8.119855 2.427342 0.000000 21 C 3.485197 4.110895 6.942633 4.199754 4.740606 22 C 6.662665 7.245795 1.376390 8.023965 8.526235 23 C 2.366756 2.386240 8.637349 1.387778 1.387070 24 C 7.937375 7.767329 1.464113 9.279765 9.132421 25 C 4.662911 4.132748 7.390629 5.268890 4.791979 26 C 9.135440 9.109062 2.502743 10.497462 10.475817 27 C 8.170335 7.586891 2.483050 9.452620 8.941870 28 C 10.342464 10.115711 3.771691 11.692921 11.490304 29 C 9.497080 8.763271 3.759272 10.760563 10.104538 30 C 10.513589 9.969017 4.269751 11.821345 11.330159 31 C 11.860807 11.190477 5.692991 13.152271 12.538907 32 H 2.751494 3.882207 4.308592 3.990161 4.853067 33 H 4.148697 4.464361 3.709897 5.472102 5.719993 34 H 2.960001 4.182718 4.774089 4.239917 5.185679 35 H 4.493483 3.784739 4.078670 5.505225 4.924725 36 H 3.275904 2.977387 5.335909 4.056937 3.805040 37 H 4.491814 4.608604 4.296565 5.451319 5.545087 38 H 3.986807 2.841696 4.929006 5.032373 4.158336 39 H 3.351504 1.084817 6.551761 3.870218 2.149844 40 H 2.153543 3.868241 8.679020 1.082836 3.412993 41 H 3.841192 2.165634 8.877089 3.402048 1.083856 42 H 3.377968 4.596084 7.201409 4.019329 5.105350 43 H 7.582437 8.278958 2.220521 8.936647 9.549650 44 H 5.547909 4.670543 8.109012 6.036084 5.218577 45 H 9.233235 9.475875 2.732017 10.605118 10.823964 46 H 7.425863 6.652147 2.674532 8.656888 7.987103 47 H 11.264339 11.135053 4.647158 12.626725 12.511393 48 H 9.856668 8.872618 4.629689 11.060001 10.172601 21 22 23 24 25 21 C 0.000000 22 C 6.864937 0.000000 23 C 4.757168 8.842004 0.000000 24 C 8.037259 2.531779 9.788618 0.000000 25 C 2.091572 7.656640 5.301964 8.202585 0.000000 26 C 9.038159 3.009345 11.082014 1.404399 9.265669 27 C 8.337338 3.777937 9.767595 1.404720 8.185614 28 C 10.151238 4.391658 12.192029 2.425738 10.180650 29 C 9.530411 4.953561 11.005250 2.426400 9.204312 30 C 10.382901 5.208646 12.165660 2.805734 10.159684 31 C 11.651522 6.607308 13.435514 4.228981 11.291169 32 H 4.784576 4.221481 4.869967 5.682232 5.940108 33 H 3.260595 3.780534 6.115691 4.788036 3.890131 34 H 2.653844 4.490572 5.181638 6.083151 4.139311 35 H 6.318420 4.890946 5.656586 4.862663 6.507672 36 H 5.947588 5.810541 4.253090 6.366079 6.454265 37 H 6.873142 4.717077 5.893154 5.312593 7.535593 38 H 3.715176 5.585266 5.067627 5.670332 3.193982 39 H 4.557508 7.203165 3.374928 7.369257 4.135766 40 H 4.694751 8.545476 2.163000 10.008294 6.003877 41 H 5.544758 9.389998 2.144668 9.789839 5.262666 42 H 1.081472 6.931985 4.833810 8.406405 3.152778 43 H 7.584085 1.080883 9.815878 2.936602 8.433357 44 H 3.136281 8.484810 5.862504 8.791080 1.081171 45 H 9.086224 2.701513 11.310631 2.163926 9.524774 46 H 7.778039 4.050106 8.873799 2.148044 7.539358 47 H 10.971764 5.048700 13.176706 3.409476 11.052799 48 H 9.935209 5.899460 11.172333 3.410682 9.412594 26 27 28 29 30 26 C 0.000000 27 C 2.415982 0.000000 28 C 1.383170 2.789761 0.000000 29 C 2.789598 1.384147 2.428745 0.000000 30 C 2.413315 2.413127 1.405149 1.403685 0.000000 31 C 3.713948 3.714624 2.450839 2.450645 1.423248 32 H 6.799318 6.144281 8.067854 7.521917 8.392312 33 H 5.795319 5.218320 6.938450 6.462828 7.236080 34 H 7.054003 6.645817 8.312154 7.967902 8.725413 35 H 6.228188 4.610521 7.159635 5.800071 6.983737 36 H 7.682916 6.301308 8.732403 7.539330 8.677195 37 H 6.517608 5.427264 7.587872 6.670023 7.661674 38 H 6.945379 5.445394 7.842098 6.544291 7.673816 39 H 8.738084 7.015499 9.638438 8.101428 9.362250 40 H 11.170245 10.284067 12.412904 11.618489 12.627029 41 H 11.159238 9.464966 12.098711 10.548399 11.828014 42 H 9.349924 8.848914 10.539152 10.096109 10.887777 43 H 2.891528 4.316611 4.223818 5.307878 5.277343 44 H 9.853826 8.638349 10.667689 9.551236 10.535041 45 H 1.085598 3.405294 2.131267 3.875146 3.391693 46 H 3.394610 1.084292 3.873966 2.146450 3.399777 47 H 2.146276 3.874606 1.084860 3.411023 2.159891 48 H 3.874715 2.147724 3.411165 1.085134 2.158245 31 32 33 34 35 31 C 0.000000 32 H 9.787883 0.000000 33 H 8.562763 3.282946 0.000000 34 H 10.099912 2.554928 1.775922 0.000000 35 H 8.218607 3.059450 4.301764 4.726092 0.000000 36 H 9.947712 2.500515 4.735766 4.500813 1.773598 37 H 8.954495 2.484381 4.910792 4.844572 1.770918 38 H 8.859147 4.032577 2.577669 3.493108 3.488339 39 H 10.516891 4.341097 4.486436 4.627603 3.496086 40 H 13.983648 4.512861 6.157417 4.717348 6.376801 41 H 12.972858 5.835875 6.565661 6.184762 5.489797 42 H 12.200942 4.693465 3.657312 2.549960 6.701623 43 H 6.604278 5.158829 4.586986 5.248102 5.955813 44 H 11.581428 6.882988 4.777717 5.191213 7.120162 45 H 4.580000 6.823261 5.894954 6.985195 6.716850 46 H 4.594136 5.582615 4.814093 6.204916 3.705455 47 H 2.673511 8.943699 7.780608 9.114162 8.194814 48 H 2.673009 8.056565 7.016680 8.551665 5.993741 36 37 38 39 40 36 H 0.000000 37 H 1.771258 0.000000 38 H 3.979288 4.821468 0.000000 39 H 3.170726 4.694726 2.347185 0.000000 40 H 4.855607 6.094834 6.013563 4.952963 0.000000 41 H 4.491867 6.257673 4.704931 2.502476 4.300106 42 H 6.151439 6.986904 4.528923 5.216253 4.281627 43 H 6.857600 5.698912 6.556809 8.253275 9.394705 44 H 7.150990 8.297533 3.716281 4.508106 6.801596 45 H 8.014620 6.783411 7.396641 9.215427 11.192025 46 H 5.440071 4.756036 4.626179 6.030171 9.536769 47 H 9.731955 8.529421 8.838786 10.682980 13.310572 48 H 7.765490 7.040079 6.709558 8.110795 11.972093 41 42 43 44 45 41 H 0.000000 42 H 6.000845 0.000000 43 H 10.431120 7.588838 0.000000 44 H 5.486844 4.169448 9.261701 0.000000 45 H 11.581889 9.284865 2.213947 10.189122 0.000000 46 H 8.462174 8.339927 4.796959 7.968390 4.297526 47 H 13.142102 11.319033 4.667917 11.545470 2.455763 48 H 10.510422 10.578546 6.333497 9.657193 4.960240 46 47 48 46 H 0.000000 47 H 4.958824 0.000000 48 H 2.480502 4.306069 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887568 0.0608328 0.0594729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.4674071234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.009312 -0.006889 -0.010455 Rot= 1.000000 0.000774 0.000146 -0.000482 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2832 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2381 1052. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28974564 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000137548 0.000058877 -0.000519778 2 9 -0.000371411 0.000788744 -0.000466821 3 9 -0.000862418 -0.000188387 -0.000231213 4 8 0.000877322 -0.001058823 0.000193604 5 7 -0.000383769 0.000721257 -0.000411587 6 7 0.000761120 0.000235408 -0.000615753 7 7 0.000341706 -0.000282908 -0.000553841 8 7 -0.001259978 0.001165619 0.000318390 9 7 0.000206026 0.000069927 -0.000023230 10 6 -0.000419335 -0.000836078 0.000274005 11 6 -0.000157396 0.000556696 -0.000004168 12 6 0.000768500 -0.000524971 -0.000593856 13 6 -0.000068788 0.000387097 -0.000190487 14 6 0.000162236 0.000302829 0.000165125 15 6 -0.000525272 0.000127460 0.000942420 16 6 0.000266701 -0.000194810 0.001119411 17 6 0.000294544 0.000489332 0.000576311 18 6 -0.000109241 -0.000107218 -0.000313774 19 6 -0.000421426 -0.000079310 -0.000294077 20 6 -0.000572265 -0.000017639 -0.000141017 21 6 0.000634876 -0.000124652 -0.001321456 22 6 -0.000206436 -0.000132331 0.000221076 23 6 0.001363920 0.000301477 0.000451534 24 6 -0.000345352 -0.000041162 -0.000298252 25 6 -0.000096538 -0.001281387 0.001630528 26 6 -0.000113262 0.000008287 0.000058957 27 6 -0.000186240 -0.000214778 0.000870777 28 6 0.000218194 0.000069910 -0.000255252 29 6 0.000270361 0.000098512 -0.000306658 30 6 0.000083689 -0.000004675 0.000306815 31 6 -0.000199589 -0.000062466 -0.000109183 32 1 0.000463305 -0.000005892 -0.000423479 33 1 -0.000009091 0.000020546 0.000113883 34 1 -0.000517899 -0.000383202 0.000157029 35 1 0.000051282 -0.000059350 -0.000363641 36 1 0.000132826 -0.000053402 0.000030674 37 1 0.000099077 -0.000007026 -0.000061271 38 1 0.000242932 0.000400465 0.000291524 39 1 -0.000392726 -0.000338586 -0.000331130 40 1 0.000062056 -0.000021969 -0.000021780 41 1 0.000117635 0.000006786 0.000056675 42 1 -0.000071554 0.000309895 -0.000013054 43 1 -0.000155967 0.000027944 0.000021573 44 1 -0.000029339 -0.000154033 0.000177741 45 1 0.000059048 0.000042847 -0.000080577 46 1 -0.000043096 0.000011016 -0.000132718 47 1 -0.000067425 -0.000009626 -0.000032535 48 1 -0.000029088 -0.000016249 0.000132539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630528 RMS 0.000444734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765273 RMS 0.000377150 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.67D-05 DEPred=-2.72D-04 R= 3.19D-01 Trust test= 3.19D-01 RLast= 2.30D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00584 0.00760 Eigenvalues --- 0.01075 0.01228 0.01254 0.01395 0.01623 Eigenvalues --- 0.01673 0.01696 0.01758 0.01763 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02344 Eigenvalues --- 0.02448 0.02492 0.02524 0.03805 0.04465 Eigenvalues --- 0.04878 0.04952 0.05389 0.05627 0.05689 Eigenvalues --- 0.05769 0.06420 0.06985 0.09264 0.12577 Eigenvalues --- 0.14584 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16805 Eigenvalues --- 0.16900 0.17740 0.18307 0.21883 0.21981 Eigenvalues --- 0.22333 0.22523 0.23309 0.23628 0.23859 Eigenvalues --- 0.23883 0.24070 0.24567 0.24671 0.24766 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26310 0.27350 0.28539 0.29067 Eigenvalues --- 0.29483 0.29910 0.32352 0.33218 0.33986 Eigenvalues --- 0.34321 0.34446 0.34547 0.34710 0.34788 Eigenvalues --- 0.35207 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35913 Eigenvalues --- 0.36487 0.38523 0.41380 0.41529 0.42243 Eigenvalues --- 0.42747 0.43028 0.43823 0.44984 0.45144 Eigenvalues --- 0.46655 0.46700 0.46853 0.47048 0.47178 Eigenvalues --- 0.47586 0.48001 0.48399 0.48537 0.50585 Eigenvalues --- 0.52432 0.52587 0.54372 0.55669 0.57585 Eigenvalues --- 0.60201 0.64253 1.21990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.29915576D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42673 0.57327 Iteration 1 RMS(Cart)= 0.04861459 RMS(Int)= 0.00061658 Iteration 2 RMS(Cart)= 0.00110361 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32177 -0.00054 0.00181 -0.00405 -0.00224 3.31953 R2 3.23339 -0.00035 0.00205 -0.00406 -0.00201 3.23138 R3 2.56629 -0.00069 0.00175 -0.00367 -0.00192 2.56436 R4 2.53757 0.00091 -0.00247 0.00504 0.00257 2.54014 R5 2.66705 -0.00005 -0.00314 0.00516 0.00202 2.66907 R6 1.84047 0.00030 0.00008 0.00019 0.00028 1.84075 R7 2.57316 -0.00072 -0.00156 0.00183 0.00027 2.57343 R8 2.73622 0.00081 -0.00080 0.00256 0.00176 2.73798 R9 2.54366 0.00013 0.00221 -0.00353 -0.00132 2.54234 R10 2.45742 0.00069 -0.00216 0.00422 0.00206 2.45948 R11 2.60443 -0.00019 -0.00190 0.00296 0.00106 2.60549 R12 2.50906 0.00031 0.00090 -0.00119 -0.00029 2.50876 R13 2.50395 -0.00025 -0.00334 0.00532 0.00198 2.50593 R14 2.56203 -0.00043 -0.00169 0.00234 0.00065 2.56268 R15 2.20986 0.00021 -0.00071 0.00129 0.00057 2.21043 R16 2.94842 -0.00074 -0.00118 0.00036 -0.00082 2.94760 R17 2.92258 -0.00078 -0.00090 -0.00012 -0.00102 2.92156 R18 2.89076 0.00023 -0.00008 0.00059 0.00051 2.89127 R19 2.88196 0.00008 -0.00036 0.00077 0.00041 2.88236 R20 2.83737 -0.00024 -0.00115 0.00147 0.00032 2.83769 R21 2.07115 -0.00056 0.00107 -0.00274 -0.00167 2.06947 R22 2.06711 0.00001 0.00045 -0.00072 -0.00028 2.06683 R23 2.06065 0.00046 0.00090 -0.00073 0.00017 2.06083 R24 2.63537 0.00039 -0.00037 0.00114 0.00077 2.63614 R25 2.64004 0.00006 -0.00070 0.00126 0.00057 2.64061 R26 2.06136 0.00026 -0.00017 0.00071 0.00055 2.06191 R27 2.06553 -0.00013 0.00016 -0.00048 -0.00032 2.06521 R28 2.06378 0.00003 0.00022 -0.00032 -0.00010 2.06368 R29 2.61691 0.00013 -0.00006 0.00027 0.00021 2.61711 R30 2.62804 0.00022 -0.00023 0.00065 0.00042 2.62846 R31 2.05001 -0.00016 0.00019 -0.00058 -0.00039 2.04962 R32 2.60100 0.00024 0.00025 -0.00015 0.00010 2.60110 R33 2.76677 -0.00020 -0.00017 -0.00003 -0.00020 2.76657 R34 2.62252 -0.00034 0.00005 -0.00054 -0.00049 2.62203 R35 2.04626 -0.00005 -0.00007 0.00004 -0.00003 2.04623 R36 2.62118 -0.00025 -0.00010 -0.00018 -0.00028 2.62090 R37 2.04819 -0.00009 -0.00012 0.00005 -0.00007 2.04812 R38 2.04368 -0.00013 0.00036 -0.00082 -0.00045 2.04323 R39 2.04257 -0.00008 -0.00009 0.00002 -0.00007 2.04250 R40 2.65393 0.00012 -0.00130 0.00231 0.00101 2.65494 R41 2.65454 -0.00053 -0.00172 0.00217 0.00045 2.65498 R42 2.04312 -0.00023 -0.00031 0.00015 -0.00016 2.04295 R43 2.61381 0.00025 0.00050 -0.00052 -0.00002 2.61379 R44 2.05148 -0.00009 0.00083 -0.00153 -0.00070 2.05078 R45 2.61566 0.00033 0.00068 -0.00075 -0.00007 2.61559 R46 2.04902 0.00011 0.00058 -0.00079 -0.00021 2.04881 R47 2.65535 -0.00022 -0.00131 0.00191 0.00060 2.65595 R48 2.05009 -0.00007 0.00029 -0.00060 -0.00031 2.04977 R49 2.65258 -0.00003 -0.00088 0.00143 0.00055 2.65313 R50 2.05061 -0.00014 0.00014 -0.00045 -0.00032 2.05029 R51 2.68955 0.00006 0.00190 -0.00308 -0.00118 2.68837 A1 1.55742 0.00005 -0.00169 0.00283 0.00114 1.55856 A2 1.86662 -0.00006 -0.00010 -0.00005 -0.00016 1.86646 A3 2.09033 0.00067 -0.00055 0.00248 0.00193 2.09225 A4 1.91173 -0.00014 -0.00094 0.00111 0.00018 1.91191 A5 2.26959 -0.00054 0.00093 -0.00284 -0.00191 2.26768 A6 1.95231 -0.00039 0.00119 -0.00275 -0.00156 1.95074 A7 1.78295 -0.00080 -0.00298 0.00296 -0.00002 1.78293 A8 1.78988 -0.00149 -0.00392 0.00276 -0.00116 1.78872 A9 1.86957 -0.00146 -0.00315 -0.00028 -0.00344 1.86613 A10 1.90033 0.00065 -0.00091 0.00244 0.00153 1.90186 A11 1.93018 0.00087 0.00252 0.00109 0.00361 1.93379 A12 1.92116 0.00041 0.00085 -0.00163 -0.00076 1.92039 A13 1.91047 0.00132 0.00055 0.00470 0.00525 1.91573 A14 1.93117 -0.00177 0.00004 -0.00616 -0.00611 1.92507 A15 1.93799 0.00013 -0.00209 0.00365 0.00157 1.93956 A16 1.95923 -0.00031 -0.00236 0.00206 -0.00029 1.95894 A17 1.84784 0.00021 0.00126 0.00019 0.00145 1.84929 A18 1.93014 0.00003 -0.00144 0.00156 0.00013 1.93027 A19 1.90655 -0.00001 0.00418 -0.00585 -0.00167 1.90488 A20 1.87871 -0.00004 0.00088 -0.00218 -0.00130 1.87742 A21 1.93413 0.00003 0.00046 -0.00097 -0.00052 1.93361 A22 1.89827 0.00026 0.00242 -0.00079 0.00163 1.89990 A23 1.87792 -0.00025 -0.00050 -0.00251 -0.00301 1.87491 A24 1.89602 0.00012 -0.00261 0.00661 0.00400 1.90002 A25 1.95776 -0.00026 -0.00057 -0.00196 -0.00254 1.95522 A26 1.89868 0.00012 0.00096 -0.00047 0.00050 1.89918 A27 2.14236 -0.00089 0.00122 -0.00420 -0.00300 2.13936 A28 2.11138 0.00103 -0.00100 0.00399 0.00297 2.11435 A29 2.02944 -0.00014 -0.00022 0.00016 -0.00007 2.02937 A30 1.92419 0.00034 -0.00321 0.00668 0.00347 1.92765 A31 1.93291 0.00002 0.00013 -0.00018 -0.00005 1.93286 A32 1.92719 -0.00000 0.00104 -0.00179 -0.00075 1.92644 A33 1.89562 -0.00017 0.00076 -0.00182 -0.00106 1.89456 A34 1.89260 -0.00016 0.00034 -0.00110 -0.00076 1.89184 A35 1.89033 -0.00004 0.00101 -0.00197 -0.00095 1.88938 A36 1.98582 0.00020 0.00055 -0.00036 0.00019 1.98600 A37 2.11163 -0.00031 0.00043 -0.00148 -0.00104 2.11059 A38 2.18573 0.00010 -0.00102 0.00188 0.00087 2.18659 A39 2.07730 0.00002 0.00030 -0.00051 -0.00022 2.07708 A40 2.04504 -0.00003 -0.00035 0.00044 0.00008 2.04512 A41 2.16082 0.00001 0.00004 0.00002 0.00005 2.16088 A42 2.13355 -0.00004 -0.00014 0.00020 0.00006 2.13361 A43 2.05435 0.00054 -0.00229 0.00570 0.00341 2.05777 A44 2.09528 -0.00050 0.00241 -0.00590 -0.00349 2.09179 A45 2.00084 0.00009 -0.00060 0.00121 0.00061 2.00144 A46 2.08237 -0.00017 -0.00276 0.00422 0.00145 2.08382 A47 2.19998 0.00007 0.00337 -0.00543 -0.00206 2.19792 A48 2.04582 -0.00005 0.00079 -0.00148 -0.00069 2.04513 A49 2.11298 -0.00001 0.00043 -0.00076 -0.00032 2.11266 A50 2.12438 0.00006 -0.00122 0.00224 0.00101 2.12540 A51 2.06682 0.00002 0.00114 -0.00193 -0.00079 2.06603 A52 2.12293 -0.00011 0.00066 -0.00143 -0.00078 2.12215 A53 2.09344 0.00009 -0.00180 0.00336 0.00157 2.09501 A54 1.92886 0.00100 0.00308 -0.00264 0.00044 1.92930 A55 2.13633 -0.00024 -0.00086 0.00112 0.00025 2.13658 A56 2.21797 -0.00076 -0.00222 0.00147 -0.00076 2.21721 A57 1.92837 0.00004 0.00056 -0.00093 -0.00038 1.92800 A58 2.10528 -0.00015 0.00053 -0.00134 -0.00081 2.10447 A59 2.24951 0.00011 -0.00109 0.00228 0.00119 2.25070 A60 2.06889 -0.00013 0.00051 -0.00110 -0.00058 2.06831 A61 2.08439 -0.00008 0.00109 -0.00196 -0.00086 2.08353 A62 2.12990 0.00020 -0.00161 0.00305 0.00144 2.13134 A63 2.12030 0.00030 0.00279 -0.00394 -0.00114 2.11916 A64 2.09215 -0.00015 -0.00251 0.00385 0.00134 2.09349 A65 2.07073 -0.00015 -0.00028 0.00009 -0.00020 2.07054 A66 2.01120 0.00143 0.00468 -0.00418 0.00050 2.01170 A67 2.11733 -0.00066 -0.00177 0.00133 -0.00044 2.11689 A68 2.15462 -0.00077 -0.00291 0.00286 -0.00005 2.15456 A69 2.11118 0.00007 0.00030 -0.00031 -0.00001 2.11117 A70 2.09709 0.00002 -0.00114 0.00203 0.00089 2.09798 A71 2.07491 -0.00010 0.00084 -0.00172 -0.00088 2.07404 A72 2.11050 0.00015 -0.00102 0.00203 0.00102 2.11151 A73 2.07256 0.00001 -0.00255 0.00440 0.00185 2.07441 A74 2.10013 -0.00016 0.00357 -0.00643 -0.00286 2.09726 A75 2.09230 0.00003 0.00128 -0.00204 -0.00076 2.09153 A76 2.10051 -0.00003 0.00153 -0.00263 -0.00111 2.09940 A77 2.09037 0.00000 -0.00280 0.00468 0.00187 2.09225 A78 2.09264 0.00002 0.00251 -0.00414 -0.00163 2.09101 A79 2.10108 -0.00003 0.00034 -0.00065 -0.00031 2.10077 A80 2.08947 0.00001 -0.00284 0.00479 0.00194 2.09141 A81 2.08903 -0.00012 -0.00278 0.00437 0.00158 2.09061 A82 2.09632 0.00014 0.00086 -0.00111 -0.00025 2.09607 A83 2.09784 -0.00002 0.00192 -0.00325 -0.00134 2.09650 A84 3.14354 -0.00014 -0.00154 -0.00214 -0.00369 3.13986 A85 3.14274 -0.00005 -0.00061 -0.00062 -0.00123 3.14150 D1 0.00636 0.00003 0.00055 0.00032 0.00087 0.00723 D2 -3.13125 0.00000 0.00554 -0.00925 -0.00371 -3.13496 D3 -0.00582 -0.00004 -0.00071 -0.00021 -0.00092 -0.00674 D4 -3.14056 -0.00005 -0.00037 -0.00101 -0.00138 3.14125 D5 -2.87586 0.00067 0.01625 -0.01403 0.00223 -2.87363 D6 -0.79881 0.00068 0.01502 -0.01479 0.00022 -0.79859 D7 1.32659 -0.00054 0.01607 -0.02015 -0.00408 1.32251 D8 3.00680 0.00004 -0.00006 0.00282 0.00277 3.00957 D9 0.01194 0.00015 0.00335 -0.00164 0.00173 0.01367 D10 -1.04086 -0.00014 0.00497 -0.00618 -0.00121 -1.04207 D11 1.04223 0.00018 0.00356 0.00086 0.00442 1.04666 D12 3.09616 0.00033 0.00572 -0.00150 0.00422 3.10039 D13 1.91977 -0.00020 0.00054 -0.00016 0.00038 1.92015 D14 -2.28032 0.00013 -0.00088 0.00689 0.00601 -2.27431 D15 -0.22639 0.00027 0.00129 0.00453 0.00581 -0.22058 D16 -0.01813 -0.00020 -0.00386 0.00136 -0.00248 -0.02062 D17 3.13124 0.00006 -0.00439 0.00816 0.00378 3.13502 D18 -2.99319 -0.00022 0.00022 -0.00434 -0.00412 -2.99730 D19 0.15619 0.00004 -0.00032 0.00246 0.00215 0.15833 D20 -0.00495 -0.00001 -0.00023 -0.00032 -0.00055 -0.00550 D21 3.13246 0.00002 -0.00545 0.00971 0.00426 3.13672 D22 0.00031 -0.00002 -0.00035 0.00017 -0.00019 0.00013 D23 3.13991 0.00003 0.00148 -0.00136 0.00012 3.14004 D24 -0.00230 -0.00007 -0.00202 0.00154 -0.00048 -0.00278 D25 3.12972 -0.00004 -0.00184 0.00196 0.00012 3.12984 D26 0.01543 0.00014 0.00238 -0.00036 0.00201 0.01745 D27 -3.13439 -0.00014 0.00295 -0.00756 -0.00460 -3.13900 D28 -0.00808 -0.00004 -0.00015 -0.00077 -0.00093 -0.00901 D29 -3.13987 -0.00006 -0.00034 -0.00120 -0.00154 -3.14141 D30 -0.96836 -0.00001 0.03116 -0.01837 0.01279 -0.95557 D31 1.20228 -0.00012 0.02596 -0.01202 0.01394 1.21622 D32 -3.03570 -0.00020 0.02653 -0.01343 0.01310 -3.02260 D33 -3.03191 -0.00017 0.03361 -0.02024 0.01337 -3.01854 D34 -0.86127 -0.00027 0.02841 -0.01389 0.01451 -0.84676 D35 1.18394 -0.00035 0.02898 -0.01530 0.01367 1.19761 D36 1.12503 0.00091 0.03264 -0.01460 0.01805 1.14308 D37 -2.98752 0.00081 0.02745 -0.00825 0.01920 -2.96832 D38 -0.94231 0.00073 0.02802 -0.00966 0.01836 -0.92395 D39 1.25400 0.00098 0.01819 0.01578 0.03398 1.28798 D40 -0.83045 0.00057 0.01659 0.01319 0.02977 -0.80068 D41 -2.92993 0.00050 0.01749 0.01059 0.02808 -2.90186 D42 -2.98468 -0.00018 0.01434 0.01595 0.03029 -2.95440 D43 1.21405 -0.00058 0.01274 0.01335 0.02608 1.24013 D44 -0.88543 -0.00065 0.01364 0.01075 0.02438 -0.86105 D45 -0.87079 0.00059 0.01563 0.01674 0.03237 -0.83842 D46 -2.95524 0.00019 0.01403 0.01414 0.02817 -2.92707 D47 1.22846 0.00012 0.01492 0.01154 0.02647 1.25493 D48 -3.09234 0.00039 0.03029 0.02593 0.05624 -3.03611 D49 0.04459 0.00011 0.03081 0.01379 0.04461 0.08920 D50 1.13501 0.00086 0.03230 0.02275 0.05504 1.19005 D51 -2.01125 0.00058 0.03282 0.01061 0.04342 -1.96783 D52 -0.98521 0.00062 0.03084 0.02565 0.05650 -0.92871 D53 2.15172 0.00034 0.03136 0.01351 0.04487 2.19660 D54 1.12844 -0.00025 -0.00507 0.00032 -0.00476 1.12368 D55 -0.96999 -0.00027 -0.00401 -0.00166 -0.00567 -0.97566 D56 -3.06376 -0.00024 -0.00604 0.00208 -0.00396 -3.06772 D57 -1.05859 0.00004 0.00055 -0.00617 -0.00563 -1.06422 D58 3.12616 0.00002 0.00161 -0.00815 -0.00654 3.11962 D59 1.03239 0.00006 -0.00042 -0.00441 -0.00483 1.02756 D60 -3.12321 0.00007 -0.00224 -0.00085 -0.00309 -3.12630 D61 1.06154 0.00005 -0.00118 -0.00283 -0.00400 1.05754 D62 -1.03223 0.00009 -0.00321 0.00092 -0.00229 -1.03452 D63 1.79173 0.00001 0.00050 -0.00208 -0.00157 1.79015 D64 -1.34540 -0.00002 0.00608 -0.01279 -0.00671 -1.35211 D65 -2.31648 -0.00003 -0.00503 0.00540 0.00037 -2.31611 D66 0.82958 -0.00007 0.00055 -0.00531 -0.00477 0.82481 D67 -0.23496 -0.00005 -0.00025 -0.00212 -0.00238 -0.23734 D68 2.91110 -0.00008 0.00532 -0.01283 -0.00751 2.90359 D69 -0.00152 0.00028 0.00282 0.00032 0.00316 0.00164 D70 3.13171 -0.00009 0.00080 -0.00574 -0.00492 3.12679 D71 -3.13865 0.00055 0.00232 0.01192 0.01424 -3.12441 D72 -0.00542 0.00018 0.00030 0.00586 0.00616 0.00074 D73 -3.13480 0.00009 -0.00097 0.00577 0.00481 -3.12999 D74 0.00964 0.00030 0.00184 0.00691 0.00878 0.01842 D75 0.00242 -0.00018 -0.00048 -0.00564 -0.00612 -0.00370 D76 -3.13633 0.00003 0.00233 -0.00449 -0.00215 -3.13847 D77 3.13837 -0.00043 -0.00225 -0.00790 -0.01014 3.12823 D78 -0.00213 -0.00034 -0.00143 -0.00671 -0.00814 -0.01027 D79 0.00499 -0.00006 -0.00026 -0.00194 -0.00220 0.00280 D80 -3.13551 0.00002 0.00055 -0.00075 -0.00020 -3.13570 D81 0.00072 0.00007 0.00063 0.00161 0.00224 0.00297 D82 3.14145 0.00011 0.00051 0.00255 0.00306 -3.13868 D83 3.13940 -0.00014 -0.00227 0.00046 -0.00180 3.13761 D84 -0.00306 -0.00010 -0.00239 0.00140 -0.00098 -0.00404 D85 0.00449 0.00004 0.00077 0.00007 0.00083 0.00532 D86 3.13850 0.00005 0.00040 0.00094 0.00133 3.13983 D87 -3.13496 -0.00001 -0.00121 0.00170 0.00050 -3.13446 D88 -0.00094 0.00000 -0.00158 0.00257 0.00099 0.00005 D89 -3.08808 -0.00010 0.00178 -0.00709 -0.00531 -3.09339 D90 0.05254 -0.00008 0.00276 -0.00819 -0.00542 0.04712 D91 0.05127 -0.00005 0.00384 -0.00880 -0.00496 0.04632 D92 -3.09129 -0.00003 0.00482 -0.00989 -0.00507 -3.09636 D93 -3.14153 -0.00002 -0.00071 0.00089 0.00018 -3.14134 D94 -0.00148 -0.00006 0.00040 -0.00253 -0.00213 -0.00362 D95 -0.00103 -0.00010 -0.00153 -0.00031 -0.00183 -0.00287 D96 3.13901 -0.00014 -0.00042 -0.00373 -0.00415 3.13486 D97 3.13880 0.00001 0.00054 -0.00077 -0.00024 3.13856 D98 -0.00123 0.00005 -0.00058 0.00268 0.00210 0.00087 D99 -0.00194 -0.00003 0.00065 -0.00169 -0.00104 -0.00298 D100 3.14122 0.00001 -0.00047 0.00176 0.00129 -3.14068 D101 -3.14097 0.00002 0.00069 -0.00067 0.00002 -3.14095 D102 0.00508 0.00000 0.00120 -0.00190 -0.00070 0.00438 D103 0.00158 -0.00000 -0.00027 0.00041 0.00014 0.00172 D104 -3.13555 -0.00001 0.00024 -0.00082 -0.00058 -3.13614 D105 -3.14146 -0.00002 -0.00085 0.00086 0.00001 -3.14145 D106 0.00071 -0.00001 0.00015 -0.00066 -0.00050 0.00021 D107 -0.00081 -0.00000 0.00010 -0.00020 -0.00010 -0.00091 D108 3.14136 0.00000 0.00110 -0.00172 -0.00062 3.14075 D109 -0.00131 0.00000 0.00025 -0.00031 -0.00006 -0.00137 D110 -3.14046 -0.00000 0.00017 -0.00040 -0.00023 -3.14069 D111 3.13588 0.00002 -0.00026 0.00091 0.00066 3.13654 D112 -0.00326 0.00001 -0.00034 0.00082 0.00048 -0.00278 D113 -0.00022 0.00000 0.00009 -0.00010 -0.00001 -0.00023 D114 -3.14158 0.00001 0.00036 -0.00043 -0.00007 3.14153 D115 3.14079 -0.00000 -0.00093 0.00145 0.00051 3.14130 D116 -0.00058 0.00000 -0.00067 0.00112 0.00045 -0.00012 D117 0.00025 -0.00000 -0.00005 -0.00000 -0.00005 0.00020 D118 -3.14001 -0.00001 -0.00036 0.00037 0.00001 -3.14000 D119 3.13941 0.00000 0.00003 0.00008 0.00012 3.13953 D120 -0.00085 0.00000 -0.00028 0.00046 0.00018 -0.00067 D121 0.00051 0.00000 -0.00012 0.00020 0.00009 0.00059 D122 3.14077 0.00001 0.00019 -0.00017 0.00002 3.14079 D123 -3.14131 -0.00000 -0.00038 0.00053 0.00015 -3.14117 D124 -0.00105 0.00000 -0.00007 0.00015 0.00008 -0.00097 Item Value Threshold Converged? Maximum Force 0.001765 0.000002 NO RMS Force 0.000377 0.000001 NO Maximum Displacement 0.275440 0.000006 NO RMS Displacement 0.048795 0.000004 NO Predicted change in Energy=-1.691691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769368 -1.447937 2.592009 2 9 0 -3.565115 -0.988816 1.731060 3 9 0 -6.950781 -0.999163 -1.510783 4 8 0 -0.807325 0.392646 -1.206384 5 7 0 -2.269290 1.996974 0.853967 6 7 0 1.604227 -1.017496 0.195807 7 7 0 -2.050054 2.793253 -0.228798 8 7 0 -3.953937 3.404856 0.838577 9 7 0 8.803415 0.593694 -1.722740 10 6 0 -1.522580 -0.144555 -0.113344 11 6 0 -0.839649 -1.497613 0.255201 12 6 0 -1.431193 0.836527 1.078005 13 6 0 -2.985555 -0.388829 -0.488735 14 6 0 -0.761033 -2.421606 -0.955806 15 6 0 0.521093 -1.301448 0.859206 16 6 0 -3.941140 -0.799040 0.441082 17 6 0 -3.439212 -0.190295 -1.795398 18 6 0 2.695972 -0.892611 1.028567 19 6 0 -5.274625 -1.011185 0.133173 20 6 0 -4.766503 -0.392285 -2.158928 21 6 0 -3.410575 2.368191 1.461936 22 6 0 2.425663 -1.089313 2.363797 23 6 0 -5.662418 -0.801342 -1.182424 24 6 0 4.005019 -0.575946 0.454604 25 6 0 -3.089957 3.617354 -0.184857 26 6 0 5.156043 -0.495352 1.256159 27 6 0 4.128596 -0.346510 -0.925973 28 6 0 6.388055 -0.194722 0.703990 29 6 0 5.355715 -0.045748 -1.491205 30 6 0 6.497873 0.033053 -0.678542 31 6 0 7.762646 0.340748 -1.252592 32 1 0 -1.476461 -1.958394 1.017717 33 1 0 -0.393743 1.165393 1.186482 34 1 0 -1.753789 0.376238 2.012536 35 1 0 -0.117935 -1.989314 -1.723971 36 1 0 -1.753344 -2.583838 -1.383997 37 1 0 -0.349943 -3.391528 -0.667995 38 1 0 -1.063311 1.329590 -1.280165 39 1 0 -2.717499 0.126070 -2.540667 40 1 0 -5.980069 -1.324659 0.892503 41 1 0 -5.106328 -0.237632 -3.176410 42 1 0 -3.786416 1.868566 2.344083 43 1 0 3.100727 -1.048909 3.206937 44 1 0 -3.216078 4.401786 -0.918004 45 1 0 5.090723 -0.672890 2.324772 46 1 0 3.242797 -0.408576 -1.548034 47 1 0 7.269816 -0.136122 1.332977 48 1 0 5.439708 0.129557 -2.558616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442945 0.000000 3 F 8.754142 4.687472 0.000000 4 O 4.505718 4.259392 6.306493 0.000000 5 N 4.911379 3.370964 6.040302 2.992701 0.000000 6 N 2.573724 5.392580 8.723586 3.125735 4.952205 7 N 5.821837 4.521117 6.327956 2.874537 1.361802 8 N 6.995265 4.500229 5.822023 4.812114 2.195541 9 N 9.345118 12.938841 15.835934 9.626700 11.454842 10 C 3.777667 2.878637 5.669970 1.412413 2.465647 11 C 2.837618 3.140891 6.380681 2.389635 3.822896 12 C 3.514748 2.883050 6.366901 2.409289 1.448875 13 C 4.971131 2.371364 4.140062 2.422893 2.829831 14 C 3.984614 4.139446 6.375291 2.825765 5.007392 15 C 1.756618 4.189864 7.844560 2.983506 4.320400 16 C 5.218854 1.357002 3.592738 3.735647 3.283787 17 C 6.208312 3.617927 3.614747 2.759273 3.629325 18 C 2.542547 6.301108 9.975947 4.349711 5.747523 19 C 6.539608 2.340122 2.347816 4.870516 4.312842 20 C 7.371002 4.114753 2.357852 4.147113 4.584995 21 C 5.771640 3.371322 5.719195 4.218960 1.345348 22 C 1.709972 6.024937 10.145847 5.039306 5.817847 23 C 7.485472 3.594749 1.344185 4.999811 4.846729 24 C 3.974709 7.688090 11.138735 5.182249 6.793112 25 C 6.947125 5.011319 6.162489 4.080768 2.092434 26 C 4.683463 8.748007 12.429199 6.512634 7.842768 27 C 4.987359 8.164899 11.113980 4.998829 7.042233 28 C 6.058449 10.037482 13.545364 7.467799 8.931721 29 C 6.298679 9.531714 12.343389 6.185174 8.234880 30 C 6.760593 10.397794 13.513860 7.333065 9.114204 31 C 8.178404 11.789321 14.776569 8.570253 10.383661 32 H 2.789751 2.410687 6.105868 3.304809 4.037367 33 H 3.187135 3.872309 7.413183 2.548332 2.078405 34 H 3.166974 2.285498 6.427614 3.355221 2.057865 35 H 4.439379 4.982097 6.907506 2.533158 5.211967 36 H 4.843860 3.940837 5.435129 3.128252 5.124308 37 H 3.957022 4.676090 7.071405 3.849550 5.919140 38 H 5.105595 4.549892 6.335502 0.974083 2.540533 39 H 6.401571 4.495451 4.499721 2.345238 3.901887 40 H 6.961208 2.578367 2.612281 5.840526 4.980423 41 H 8.322457 5.198353 2.599279 4.770710 5.411671 42 H 5.640553 2.930769 5.753005 4.864066 2.130400 43 H 2.443890 6.827538 11.103701 6.068637 6.606887 44 H 7.900837 6.016474 6.593151 4.685985 3.133594 45 H 4.398434 8.681925 12.641826 6.956392 7.966256 46 H 4.933364 7.578707 10.210741 4.142725 6.476063 47 H 6.749952 10.875720 14.527808 8.483405 9.786424 48 H 7.129481 10.036878 12.485840 6.397122 8.634907 6 7 8 9 10 6 N 0.000000 7 N 5.296779 0.000000 8 N 7.131867 2.266741 0.000000 9 N 7.622668 11.174422 13.312137 0.000000 10 C 3.261061 2.987018 4.406356 10.476704 0.000000 11 C 2.491299 4.484514 5.837235 10.063523 1.559803 12 C 3.664621 2.433003 3.608029 10.613687 1.546023 13 C 4.682939 3.326917 4.134195 11.894029 1.529995 14 C 2.981977 5.420782 6.882013 10.057777 2.544535 15 C 1.301501 4.955918 6.494275 8.880026 2.541821 16 C 5.555086 4.114549 4.222666 13.001751 2.566159 17 C 5.485018 3.644935 4.486410 12.267918 2.550465 18 C 1.378766 6.139326 7.919950 6.861461 4.433930 19 C 6.879139 5.000263 4.662963 14.290250 3.858712 20 C 6.820693 4.610005 4.905465 13.612681 3.843022 21 C 6.181763 2.211397 1.326081 12.746472 3.515669 22 C 2.319503 6.467450 7.951298 7.759382 4.755777 23 C 7.399349 5.184563 4.969452 14.542984 4.325802 24 C 2.454740 6.962934 8.907255 5.397544 5.573420 25 C 6.607730 1.327581 1.356110 12.367696 4.075996 26 C 3.743311 8.059023 9.918554 4.833548 6.826609 27 C 2.842719 6.965622 9.083706 4.834537 5.712875 28 C 4.880596 8.999987 10.951340 3.513486 7.952905 29 C 4.226579 8.031128 10.198244 3.514132 7.015640 30 C 5.080937 8.993778 11.086525 2.592333 8.042305 31 C 6.470612 10.166220 12.289836 1.169709 9.367435 32 H 3.324374 4.945802 5.910535 10.940709 2.138092 33 H 3.120629 2.719616 4.220333 9.663236 2.163281 34 H 4.064390 3.309579 3.923181 11.200631 2.200920 35 H 2.756051 5.370436 7.097791 9.287756 2.823169 36 H 4.027715 5.507780 6.756249 11.029806 2.760057 37 H 3.193894 6.429213 7.838964 10.038846 3.496504 38 H 3.847475 2.054591 4.141439 9.904024 1.935331 39 H 5.241503 3.592226 4.868111 11.559374 2.719001 40 H 7.622419 5.801684 5.145525 15.135091 4.719490 41 H 7.550601 5.216846 5.542187 14.010182 4.715324 42 H 6.481009 3.238783 2.157497 13.291659 3.900841 43 H 3.362648 7.286771 8.672568 7.714953 5.763427 44 H 7.337883 2.102854 2.150322 12.633976 4.917787 45 H 4.099622 8.338199 10.032081 5.636548 7.068191 46 H 2.469145 6.325059 8.487117 5.652923 4.983659 47 H 5.845415 9.893451 11.779456 3.495993 8.910564 48 H 4.859372 8.283711 10.512329 3.496946 7.384304 11 12 13 14 15 11 C 0.000000 12 C 2.544630 0.000000 13 C 2.527401 2.524324 0.000000 14 C 1.525281 3.898837 3.049400 0.000000 15 C 1.501640 2.903486 3.866057 2.488547 0.000000 16 C 3.184620 3.062774 1.394983 3.833680 4.509852 17 C 3.559742 3.652799 1.397350 3.585569 4.895467 18 C 3.669434 4.475026 5.902182 4.269245 2.219444 19 C 4.463240 4.367919 2.452333 4.852595 5.848224 20 C 4.740248 4.807495 2.441584 4.648595 6.155841 21 C 4.796907 2.532065 3.403957 5.983954 5.411797 22 C 3.908343 4.498606 6.157020 4.790594 2.436428 23 C 5.080419 5.069065 2.795884 5.167223 6.531016 24 C 4.935589 5.651205 7.056417 5.301978 3.581592 25 C 5.605392 3.475531 4.019047 6.518228 6.190667 26 C 6.160744 6.722895 8.327161 6.604167 4.721242 27 C 5.234851 6.027169 7.127700 5.311815 4.136768 28 C 7.357897 7.895822 9.451181 7.669641 5.972452 29 C 6.598514 7.310361 8.408296 6.583765 5.520397 30 C 7.553413 8.160951 9.494705 7.667721 6.314069 31 C 8.924825 9.497587 10.799981 8.965031 7.719883 32 H 1.095117 2.795938 2.647697 2.149697 2.108774 33 H 2.856172 1.093720 3.455350 4.194147 2.651290 34 H 2.726756 1.090542 2.891181 4.198160 3.052849 35 H 2.163276 4.190596 3.508647 1.091114 2.748513 36 H 2.168339 4.226599 2.671686 1.092863 3.442318 37 H 2.163103 4.700432 3.999348 1.092052 2.731204 38 H 3.224973 2.437092 2.697100 3.777308 3.742941 39 H 3.738923 3.905653 2.132464 3.581927 4.907690 40 H 5.182662 5.039584 3.427931 5.644278 6.501289 41 H 5.618545 5.723677 3.426971 5.346252 7.006123 42 H 4.937411 2.866206 3.709727 6.200629 5.550539 43 H 4.943748 5.350282 7.150981 5.841739 3.497160 44 H 6.467359 4.458805 4.815330 7.251714 7.046403 45 H 6.335030 6.809417 8.557031 6.932766 4.839885 46 H 4.593912 5.503867 6.317822 4.520363 3.741617 47 H 8.293292 8.758917 10.418979 8.657742 6.864962 48 H 7.070755 7.806030 8.691271 6.893955 6.158089 16 17 18 19 20 16 C 0.000000 17 C 2.371571 0.000000 18 C 6.663720 6.790325 0.000000 19 C 1.384917 2.786035 8.021609 0.000000 20 C 2.758030 1.390919 8.130128 2.427953 0.000000 21 C 3.369718 4.142088 6.936178 4.081725 4.750729 22 C 6.657122 7.245956 1.376443 8.017245 8.524561 23 C 2.366131 2.385742 8.646358 1.387521 1.386922 24 C 7.949302 7.786386 1.464006 9.295404 9.154446 25 C 4.541018 4.148977 7.435668 5.128088 4.773360 26 C 9.138671 9.125977 2.502310 10.503619 10.494301 27 C 8.197211 7.619187 2.484122 9.485997 8.980259 28 C 10.350198 10.140124 3.771455 11.705150 11.517790 29 C 9.525372 8.801373 3.760407 10.796981 10.150135 30 C 10.531806 10.002145 4.269136 11.846562 11.369196 31 C 11.880500 11.227567 5.691752 13.180232 12.583257 32 H 2.784107 3.859039 4.306416 4.013187 4.834061 33 H 4.122941 4.472625 3.715732 5.447013 5.721814 34 H 2.938579 4.202614 4.730597 4.225308 5.202709 35 H 4.552045 3.777890 4.086233 5.567511 4.934458 36 H 3.361975 2.956425 5.336397 4.144208 3.805594 37 H 4.565933 4.589391 4.289581 5.528146 5.542954 38 H 3.971859 2.867127 4.939700 5.021148 4.177405 39 H 3.353201 1.084612 6.563751 3.870616 2.147750 40 H 2.153436 3.868792 8.687858 1.082820 3.413693 41 H 3.841756 2.165343 8.887447 3.402947 1.083820 42 H 3.280469 4.636244 7.167709 3.923755 5.133140 43 H 7.569695 8.278368 2.221160 8.921657 9.545521 44 H 5.424152 4.680471 8.171420 5.885817 5.189107 45 H 9.227067 9.485172 2.731896 10.599905 10.832692 46 H 7.464449 6.690148 2.678093 8.702648 8.032580 47 H 11.265899 11.156744 4.645964 12.632033 12.535230 48 H 9.892462 8.917400 4.630420 11.106032 10.227356 21 22 23 24 25 21 C 0.000000 22 C 6.843199 0.000000 23 C 4.702061 8.836043 0.000000 24 C 8.041996 2.530401 9.807650 0.000000 25 C 2.091681 7.685728 5.209373 8.266279 0.000000 26 C 9.034886 3.005765 11.094116 1.404935 9.326703 27 C 8.361269 3.778138 9.804927 1.404957 8.268554 28 C 10.156582 4.388143 12.212307 2.426187 10.254496 29 C 9.560125 4.953309 11.048327 2.427274 9.298078 30 C 10.402493 5.205615 12.199295 2.805213 10.247801 31 C 11.675619 6.603539 13.473739 4.227837 11.386624 32 H 4.759986 4.218270 4.868432 5.681099 5.927775 33 H 3.259428 3.797213 6.102352 4.787173 3.893874 34 H 2.648769 4.442865 5.183805 6.041331 4.137476 35 H 6.322922 4.897932 5.696125 4.872632 6.529664 36 H 5.947129 5.808930 4.301021 6.369524 6.455947 37 H 6.861373 4.711256 5.932629 5.305979 7.540923 38 H 3.755990 5.594863 5.069735 5.685812 3.246669 39 H 4.639860 7.209927 3.373050 7.393019 4.228195 40 H 4.534721 8.536769 2.163350 10.022690 5.825542 41 H 5.583918 9.388830 2.145457 9.814039 5.279777 42 H 1.081233 6.880361 4.804586 8.381661 3.152594 43 H 7.557689 1.080847 9.804106 2.935434 8.461847 44 H 3.136471 8.529456 5.755609 8.877280 1.081085 45 H 9.069990 2.697680 11.311364 2.164644 9.572249 46 H 7.812664 4.053829 8.921367 2.149314 7.626935 47 H 10.970824 5.043509 13.191377 3.409382 11.122828 48 H 9.975161 5.899174 11.225760 3.411093 9.516021 26 27 28 29 30 26 C 0.000000 27 C 2.416506 0.000000 28 C 1.383157 2.790157 0.000000 29 C 2.791061 1.384112 2.430391 0.000000 30 C 2.413046 2.412212 1.405467 1.403978 0.000000 31 C 3.713122 3.712860 2.450397 2.449415 1.422624 32 H 6.796135 6.147582 8.065952 7.525393 8.392447 33 H 5.793363 5.215350 6.933650 6.457023 7.228755 34 H 7.005537 6.615108 8.266070 7.937212 8.686174 35 H 6.239226 4.622622 7.172410 5.813130 6.996557 36 H 7.685820 6.309726 8.737846 7.549313 8.684951 37 H 6.511995 5.421807 7.583042 6.665317 7.656399 38 H 6.960152 5.467235 7.860232 6.568104 7.695093 39 H 8.763260 7.049794 9.671702 8.142953 9.402088 40 H 11.172868 10.317400 12.421062 11.654085 12.649530 41 H 11.181696 9.505795 12.131783 10.598636 11.873083 42 H 9.313391 8.845748 10.510325 10.097158 10.875292 43 H 2.887262 4.316344 4.219111 5.306961 5.273347 44 H 9.939886 8.745891 10.770242 9.673921 10.653826 45 H 1.085228 3.405813 2.130410 3.876236 3.390918 46 H 3.395812 1.084182 3.874273 2.144597 3.398025 47 H 2.145457 3.874840 1.084694 3.412909 2.161186 48 H 3.876014 2.147365 3.413080 1.084967 2.159561 31 32 33 34 35 31 C 0.000000 32 H 9.787822 0.000000 33 H 8.553117 3.310409 0.000000 34 H 10.061057 2.552858 1.776191 0.000000 35 H 8.231339 3.059969 4.301045 4.715225 0.000000 36 H 9.956131 2.497214 4.744746 4.505384 1.773021 37 H 8.949063 2.482849 4.920013 4.832399 1.770626 38 H 8.881221 4.032593 2.561178 3.496788 3.479343 39 H 10.561187 4.306654 4.513500 4.660792 3.449577 40 H 14.008470 4.549701 6.123220 4.691371 6.453861 41 H 13.024826 5.807552 6.573565 6.208180 5.482885 42 H 12.192258 4.662699 3.653043 2.543332 6.700005 43 H 6.599396 5.154658 4.603987 5.198459 5.963053 44 H 11.710524 6.872058 4.782120 5.189546 7.148023 45 H 4.578665 6.818271 5.895283 6.931487 6.727215 46 H 4.591058 5.590744 4.814498 6.185424 3.718092 47 H 2.674968 8.939655 7.774673 9.063651 8.207199 48 H 2.673264 8.061209 7.009128 8.526587 6.006134 36 37 38 39 40 36 H 0.000000 37 H 1.770468 0.000000 38 H 3.975154 4.813793 0.000000 39 H 3.100175 4.635269 2.402845 0.000000 40 H 4.963183 6.197211 5.995001 4.953346 0.000000 41 H 4.467653 6.233972 4.732643 2.498589 4.301291 42 H 6.152713 6.967822 4.565192 5.295249 4.137135 43 H 6.855268 5.692985 6.567386 8.262402 9.375154 44 H 7.152320 8.307404 3.768813 4.600365 6.611336 45 H 8.015482 6.778531 7.407944 9.234672 11.182068 46 H 5.451615 4.751868 4.651402 6.065996 9.584190 47 H 9.736051 8.524217 8.855384 10.715425 13.310375 48 H 7.777033 7.035094 6.735263 8.157228 12.018164 41 42 43 44 45 41 H 0.000000 42 H 6.054261 0.000000 43 H 10.428856 7.529205 0.000000 44 H 5.495237 4.169376 9.307375 0.000000 45 H 11.594494 9.233795 2.209001 10.260159 0.000000 46 H 8.508156 8.351275 4.799996 8.077969 4.299223 47 H 13.172464 11.281905 4.661138 11.645321 2.453614 48 H 10.570495 10.591599 6.332552 9.791127 4.961168 46 47 48 46 H 0.000000 47 H 4.958965 0.000000 48 H 2.477354 4.308640 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2944880 0.0604459 0.0592827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1358809665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.004023 0.008552 0.005407 Rot= 1.000000 -0.000369 -0.000088 0.000539 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1356 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1287 573. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28980371 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000361981 -0.000001661 -0.000130876 2 9 -0.000153453 -0.000681548 0.000079331 3 9 0.000011333 -0.000058368 0.000030340 4 8 -0.000056606 0.000113675 0.000215809 5 7 0.000439511 0.000990153 -0.000586384 6 7 0.000372261 0.000096397 0.000144145 7 7 0.001135031 -0.001151947 -0.000579936 8 7 -0.000805845 0.000191645 0.000482142 9 7 -0.000417276 -0.000102764 0.000083931 10 6 -0.000272047 -0.000174510 0.000388993 11 6 0.000014115 0.000680023 -0.000840455 12 6 0.000410402 0.000256210 -0.000062012 13 6 0.000007396 0.000239137 -0.000599848 14 6 0.000110839 0.000250807 0.000077738 15 6 0.000366911 0.000044742 0.000346594 16 6 0.000054111 -0.000033270 -0.000177238 17 6 0.000437211 -0.000360450 0.000497008 18 6 -0.000256114 0.000044101 -0.000544536 19 6 -0.000188799 0.000002127 -0.000238651 20 6 -0.000228717 -0.000087891 0.000174347 21 6 -0.000041213 0.001301510 -0.001071644 22 6 -0.000107380 -0.000097735 0.000118780 23 6 0.000055956 0.000128274 -0.000041824 24 6 -0.000009110 0.000018045 -0.000391450 25 6 -0.000087736 -0.001448286 0.001754567 26 6 -0.000289722 0.000089136 -0.000481207 27 6 -0.000364813 -0.000253922 0.000823618 28 6 -0.000240890 0.000030758 -0.000587528 29 6 0.000323842 -0.000031790 0.000592926 30 6 -0.000028061 -0.000037483 0.000081250 31 6 0.000991400 0.000248338 -0.000184191 32 1 -0.000507702 -0.000128720 0.000387735 33 1 0.000093019 -0.000042460 -0.000152119 34 1 0.000200976 0.000191660 -0.000068257 35 1 -0.000019425 0.000057044 0.000052606 36 1 -0.000092220 0.000029013 0.000010877 37 1 0.000095261 -0.000055734 -0.000017742 38 1 -0.000309426 -0.000361109 0.000201426 39 1 0.000213872 0.000074807 0.000004145 40 1 0.000007896 0.000024772 -0.000058696 41 1 0.000013480 0.000010716 0.000115386 42 1 -0.000258594 0.000063516 -0.000054514 43 1 -0.000081838 0.000006853 -0.000055476 44 1 -0.000042558 -0.000069226 0.000147454 45 1 -0.000051940 -0.000019235 0.000132091 46 1 -0.000319563 -0.000042129 0.000050344 47 1 0.000117428 0.000043694 -0.000157917 48 1 0.000120781 0.000013088 0.000088919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754567 RMS 0.000396326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528946 RMS 0.000370900 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= -5.81D-05 DEPred=-1.69D-04 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.63D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00243 0.00262 0.00437 0.00708 0.00756 Eigenvalues --- 0.01056 0.01194 0.01261 0.01439 0.01594 Eigenvalues --- 0.01672 0.01708 0.01758 0.01770 0.01801 Eigenvalues --- 0.01952 0.02044 0.02046 0.02121 0.02128 Eigenvalues --- 0.02148 0.02165 0.02171 0.02172 0.02185 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02332 0.02420 Eigenvalues --- 0.02467 0.02521 0.02552 0.03816 0.04606 Eigenvalues --- 0.04874 0.05279 0.05371 0.05641 0.05677 Eigenvalues --- 0.05835 0.06449 0.07030 0.09222 0.12552 Eigenvalues --- 0.13890 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 0.16148 0.16878 Eigenvalues --- 0.16949 0.18275 0.19551 0.21506 0.22034 Eigenvalues --- 0.22269 0.22554 0.23307 0.23629 0.23852 Eigenvalues --- 0.23897 0.24446 0.24648 0.24762 0.24848 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.26807 0.28408 0.28679 0.29473 Eigenvalues --- 0.29799 0.30698 0.32465 0.33100 0.34233 Eigenvalues --- 0.34321 0.34448 0.34553 0.34716 0.34872 Eigenvalues --- 0.35201 0.35357 0.35378 0.35416 0.35472 Eigenvalues --- 0.35567 0.35665 0.35760 0.35896 0.35932 Eigenvalues --- 0.36501 0.38485 0.41404 0.41557 0.42224 Eigenvalues --- 0.42567 0.43002 0.43799 0.45017 0.45449 Eigenvalues --- 0.46675 0.46718 0.46879 0.47075 0.47278 Eigenvalues --- 0.47586 0.47987 0.48399 0.49191 0.50970 Eigenvalues --- 0.51901 0.52640 0.54585 0.55318 0.58688 Eigenvalues --- 0.60762 0.63972 1.21959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.59731969D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45870 0.38202 0.15928 Iteration 1 RMS(Cart)= 0.02370180 RMS(Int)= 0.00012649 Iteration 2 RMS(Cart)= 0.00022828 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31953 -0.00031 0.00172 -0.00258 -0.00086 3.31867 R2 3.23138 0.00015 0.00166 -0.00172 -0.00006 3.23132 R3 2.56436 0.00013 0.00153 -0.00174 -0.00021 2.56415 R4 2.54014 -0.00001 -0.00208 0.00248 0.00040 2.54054 R5 2.66907 -0.00060 -0.00197 0.00151 -0.00046 2.66862 R6 1.84075 -0.00028 -0.00013 -0.00002 -0.00015 1.84060 R7 2.57343 -0.00131 -0.00058 -0.00062 -0.00121 2.57223 R8 2.73798 -0.00030 -0.00117 0.00123 0.00006 2.73803 R9 2.54234 0.00059 0.00133 -0.00091 0.00042 2.54276 R10 2.45948 -0.00023 -0.00171 0.00184 0.00012 2.45961 R11 2.60549 -0.00078 -0.00110 0.00043 -0.00067 2.60482 R12 2.50876 0.00035 0.00041 -0.00011 0.00030 2.50907 R13 2.50593 -0.00120 -0.00200 0.00122 -0.00078 2.50515 R14 2.56268 -0.00035 -0.00082 0.00045 -0.00036 2.56231 R15 2.21043 -0.00043 -0.00051 0.00042 -0.00009 2.21034 R16 2.94760 -0.00114 0.00012 -0.00240 -0.00228 2.94532 R17 2.92156 0.00008 0.00030 -0.00060 -0.00030 2.92126 R18 2.89127 -0.00005 -0.00030 0.00037 0.00007 2.89134 R19 2.88236 -0.00027 -0.00032 -0.00001 -0.00033 2.88203 R20 2.83769 -0.00024 -0.00049 0.00010 -0.00039 2.83729 R21 2.06947 0.00062 0.00120 -0.00074 0.00047 2.06994 R22 2.06683 0.00006 0.00027 -0.00021 0.00006 2.06689 R23 2.06083 -0.00020 0.00016 -0.00023 -0.00008 2.06075 R24 2.63614 0.00036 -0.00052 0.00104 0.00052 2.63666 R25 2.64061 -0.00067 -0.00050 -0.00009 -0.00059 2.64002 R26 2.06191 -0.00003 -0.00034 0.00044 0.00010 2.06201 R27 2.06521 0.00007 0.00022 -0.00019 0.00002 2.06524 R28 2.06368 0.00008 0.00012 -0.00001 0.00011 2.06379 R29 2.61711 0.00020 -0.00013 0.00038 0.00025 2.61737 R30 2.62846 0.00012 -0.00029 0.00047 0.00018 2.62864 R31 2.04962 0.00016 0.00026 -0.00015 0.00011 2.04973 R32 2.60110 0.00028 0.00001 0.00031 0.00033 2.60143 R33 2.76657 -0.00018 0.00006 -0.00036 -0.00030 2.76627 R34 2.62203 -0.00027 0.00028 -0.00066 -0.00038 2.62165 R35 2.04623 -0.00005 -0.00000 -0.00008 -0.00008 2.04615 R36 2.62090 -0.00030 0.00013 -0.00051 -0.00038 2.62052 R37 2.04812 -0.00011 0.00000 -0.00018 -0.00018 2.04795 R38 2.04323 0.00001 0.00035 -0.00041 -0.00006 2.04317 R39 2.04250 -0.00009 0.00001 -0.00016 -0.00015 2.04236 R40 2.65494 -0.00030 -0.00091 0.00073 -0.00018 2.65476 R41 2.65498 -0.00094 -0.00072 -0.00032 -0.00104 2.65395 R42 2.04295 -0.00014 0.00000 -0.00027 -0.00027 2.04269 R43 2.61379 0.00034 0.00015 0.00022 0.00037 2.61416 R44 2.05078 0.00014 0.00061 -0.00052 0.00008 2.05087 R45 2.61559 0.00050 0.00023 0.00031 0.00054 2.61613 R46 2.04881 0.00024 0.00027 0.00004 0.00032 2.04912 R47 2.65595 -0.00057 -0.00069 0.00012 -0.00057 2.65538 R48 2.04977 0.00001 0.00025 -0.00029 -0.00004 2.04973 R49 2.65313 -0.00027 -0.00054 0.00032 -0.00022 2.65291 R50 2.05029 -0.00008 0.00021 -0.00038 -0.00017 2.05012 R51 2.68837 0.00058 0.00117 -0.00062 0.00054 2.68891 A1 1.55856 -0.00033 -0.00109 0.00071 -0.00038 1.55818 A2 1.86646 -0.00071 0.00006 -0.00207 -0.00201 1.86445 A3 2.09225 -0.00103 -0.00120 -0.00029 -0.00149 2.09077 A4 1.91191 0.00039 -0.00036 0.00087 0.00051 1.91242 A5 2.26768 0.00062 0.00129 -0.00074 0.00055 2.26823 A6 1.95074 -0.00001 0.00118 -0.00162 -0.00045 1.95029 A7 1.78293 -0.00126 -0.00082 -0.00184 -0.00266 1.78027 A8 1.78872 -0.00125 -0.00046 -0.00289 -0.00336 1.78537 A9 1.86613 0.00047 0.00098 -0.00304 -0.00205 1.86408 A10 1.90186 -0.00079 -0.00108 -0.00185 -0.00293 1.89893 A11 1.93379 -0.00036 -0.00126 0.00048 -0.00077 1.93302 A12 1.92039 -0.00006 0.00065 0.00018 0.00082 1.92122 A13 1.91573 -0.00062 -0.00269 0.00387 0.00118 1.91690 A14 1.92507 0.00133 0.00332 0.00023 0.00354 1.92861 A15 1.93956 0.00001 -0.00143 0.00120 -0.00023 1.93933 A16 1.95894 -0.00018 -0.00050 -0.00089 -0.00139 1.95755 A17 1.84929 -0.00003 -0.00043 0.00090 0.00046 1.84975 A18 1.93027 0.00003 -0.00047 0.00010 -0.00036 1.92991 A19 1.90488 0.00007 0.00207 -0.00104 0.00103 1.90591 A20 1.87742 0.00010 0.00095 -0.00031 0.00063 1.87805 A21 1.93361 -0.00045 0.00041 -0.00141 -0.00100 1.93262 A22 1.89990 0.00000 -0.00021 -0.00077 -0.00098 1.89892 A23 1.87491 0.00030 0.00149 -0.00011 0.00138 1.87629 A24 1.90002 -0.00020 -0.00289 0.00152 -0.00137 1.89865 A25 1.95522 0.00042 0.00121 0.00047 0.00169 1.95691 A26 1.89918 -0.00007 -0.00000 0.00026 0.00026 1.89944 A27 2.13936 0.00131 0.00196 -0.00034 0.00163 2.14099 A28 2.11435 -0.00122 -0.00189 0.00048 -0.00140 2.11295 A29 2.02937 -0.00009 -0.00002 -0.00017 -0.00019 2.02918 A30 1.92765 -0.00011 -0.00277 0.00295 0.00019 1.92784 A31 1.93286 -0.00008 0.00006 -0.00025 -0.00019 1.93267 A32 1.92644 0.00007 0.00070 -0.00051 0.00018 1.92662 A33 1.89456 0.00007 0.00078 -0.00091 -0.00013 1.89444 A34 1.89184 0.00001 0.00051 -0.00069 -0.00018 1.89166 A35 1.88938 0.00004 0.00080 -0.00068 0.00012 1.88949 A36 1.98600 0.00036 0.00005 0.00066 0.00071 1.98671 A37 2.11059 0.00006 0.00068 -0.00080 -0.00011 2.11048 A38 2.18659 -0.00042 -0.00075 0.00014 -0.00061 2.18599 A39 2.07708 0.00051 0.00020 0.00067 0.00087 2.07795 A40 2.04512 -0.00035 -0.00014 -0.00051 -0.00065 2.04447 A41 2.16088 -0.00015 -0.00002 -0.00017 -0.00018 2.16069 A42 2.13361 0.00015 -0.00007 0.00031 0.00023 2.13384 A43 2.05777 -0.00023 -0.00248 0.00260 0.00012 2.05789 A44 2.09179 0.00009 0.00256 -0.00291 -0.00035 2.09144 A45 2.00144 -0.00005 -0.00050 0.00049 -0.00001 2.00144 A46 2.08382 -0.00060 -0.00156 0.00053 -0.00102 2.08280 A47 2.19792 0.00065 0.00205 -0.00102 0.00103 2.19895 A48 2.04513 0.00010 0.00059 -0.00046 0.00013 2.04526 A49 2.11266 -0.00002 0.00030 -0.00035 -0.00005 2.11260 A50 2.12540 -0.00008 -0.00089 0.00081 -0.00008 2.12532 A51 2.06603 0.00009 0.00074 -0.00073 0.00002 2.06604 A52 2.12215 -0.00002 0.00060 -0.00073 -0.00013 2.12202 A53 2.09501 -0.00006 -0.00135 0.00146 0.00011 2.09512 A54 1.92930 0.00059 0.00062 0.00107 0.00169 1.93099 A55 2.13658 -0.00005 -0.00037 0.00045 0.00008 2.13665 A56 2.21721 -0.00054 -0.00020 -0.00158 -0.00178 2.21543 A57 1.92800 0.00003 0.00036 -0.00024 0.00012 1.92812 A58 2.10447 -0.00004 0.00059 -0.00090 -0.00031 2.10415 A59 2.25070 0.00001 -0.00095 0.00114 0.00019 2.25089 A60 2.06831 -0.00001 0.00046 -0.00055 -0.00009 2.06822 A61 2.08353 0.00010 0.00077 -0.00066 0.00010 2.08363 A62 2.13134 -0.00009 -0.00122 0.00122 -0.00001 2.13134 A63 2.11916 0.00067 0.00140 -0.00014 0.00126 2.12041 A64 2.09349 -0.00050 -0.00142 0.00060 -0.00083 2.09267 A65 2.07054 -0.00017 0.00003 -0.00046 -0.00043 2.07011 A66 2.01170 0.00153 0.00103 0.00273 0.00376 2.01546 A67 2.11689 -0.00068 -0.00025 -0.00137 -0.00162 2.11526 A68 2.15456 -0.00085 -0.00078 -0.00134 -0.00212 2.15244 A69 2.11117 0.00013 0.00009 0.00017 0.00026 2.11142 A70 2.09798 -0.00011 -0.00080 0.00067 -0.00013 2.09785 A71 2.07404 -0.00002 0.00071 -0.00084 -0.00013 2.07391 A72 2.11151 -0.00002 -0.00083 0.00090 0.00007 2.11158 A73 2.07441 -0.00022 -0.00171 0.00129 -0.00042 2.07399 A74 2.09726 0.00024 0.00254 -0.00219 0.00035 2.09761 A75 2.09153 0.00023 0.00077 -0.00038 0.00039 2.09192 A76 2.09940 0.00009 0.00102 -0.00078 0.00025 2.09965 A77 2.09225 -0.00032 -0.00179 0.00115 -0.00064 2.09161 A78 2.09101 0.00038 0.00158 -0.00096 0.00062 2.09163 A79 2.10077 -0.00006 0.00026 -0.00031 -0.00005 2.10071 A80 2.09141 -0.00032 -0.00184 0.00127 -0.00057 2.09084 A81 2.09061 -0.00054 -0.00163 0.00072 -0.00091 2.08970 A82 2.09607 0.00019 0.00037 0.00002 0.00039 2.09646 A83 2.09650 0.00035 0.00126 -0.00074 0.00051 2.09702 A84 3.13986 0.00021 0.00157 0.00247 0.00403 3.14389 A85 3.14150 0.00003 0.00050 -0.00008 0.00041 3.14192 D1 0.00723 0.00000 -0.00032 0.00051 0.00019 0.00742 D2 -3.13496 0.00006 0.00355 -0.00196 0.00158 -3.13338 D3 -0.00674 -0.00000 0.00030 -0.00065 -0.00035 -0.00709 D4 3.14125 -0.00001 0.00064 -0.00136 -0.00072 3.14053 D5 -2.87363 -0.00026 0.00331 -0.00413 -0.00082 -2.87445 D6 -0.79859 -0.00050 0.00405 -0.00661 -0.00256 -0.80114 D7 1.32251 0.00041 0.00667 -0.00723 -0.00056 1.32195 D8 3.00957 0.00006 -0.00152 0.00182 0.00030 3.00987 D9 0.01367 0.00008 -0.00001 0.00291 0.00291 0.01658 D10 -1.04207 0.00046 0.00204 0.00656 0.00860 -1.03348 D11 1.04666 -0.00006 -0.00141 0.00709 0.00568 1.05234 D12 3.10039 0.00002 -0.00070 0.00692 0.00623 3.10661 D13 1.92015 0.00037 -0.00006 0.00538 0.00532 1.92547 D14 -2.27431 -0.00015 -0.00350 0.00591 0.00241 -2.27190 D15 -0.22058 -0.00007 -0.00279 0.00574 0.00295 -0.21763 D16 -0.02062 -0.00009 0.00027 -0.00322 -0.00295 -0.02357 D17 3.13502 -0.00016 -0.00327 0.00117 -0.00210 3.13292 D18 -2.99730 0.00012 0.00229 -0.00206 0.00023 -2.99708 D19 0.15833 0.00005 -0.00125 0.00233 0.00108 0.15941 D20 -0.00550 -0.00001 0.00023 -0.00020 0.00004 -0.00546 D21 3.13672 -0.00007 -0.00382 0.00240 -0.00143 3.13530 D22 0.00013 0.00000 0.00000 -0.00032 -0.00032 -0.00020 D23 3.14004 0.00001 0.00034 0.00003 0.00038 3.14041 D24 -0.00278 -0.00007 -0.00030 -0.00179 -0.00210 -0.00487 D25 3.12984 -0.00003 -0.00058 -0.00030 -0.00088 3.12896 D26 0.01745 0.00002 -0.00043 0.00192 0.00149 0.01894 D27 -3.13900 0.00010 0.00331 -0.00270 0.00061 -3.13839 D28 -0.00901 0.00003 0.00046 -0.00001 0.00045 -0.00856 D29 -3.14141 -0.00001 0.00074 -0.00154 -0.00080 3.14097 D30 -0.95557 0.00000 0.00173 0.00865 0.01038 -0.94518 D31 1.21622 -0.00008 -0.00033 0.00903 0.00870 1.22491 D32 -3.02260 -0.00007 0.00028 0.00872 0.00900 -3.01359 D33 -3.01854 0.00071 0.00210 0.01251 0.01462 -3.00393 D34 -0.84676 0.00063 0.00004 0.01289 0.01293 -0.83383 D35 1.19761 0.00064 0.00065 0.01258 0.01323 1.21085 D36 1.14308 -0.00051 -0.00070 0.00960 0.00890 1.15198 D37 -2.96832 -0.00059 -0.00276 0.00998 0.00721 -2.96111 D38 -0.92395 -0.00058 -0.00215 0.00967 0.00752 -0.91643 D39 1.28798 -0.00044 -0.01334 -0.00068 -0.01401 1.27397 D40 -0.80068 -0.00005 -0.01151 0.00017 -0.01134 -0.81201 D41 -2.90186 -0.00009 -0.01034 -0.00147 -0.01181 -2.91367 D42 -2.95440 -0.00038 -0.01241 -0.00532 -0.01773 -2.97213 D43 1.24013 0.00002 -0.01058 -0.00448 -0.01506 1.22508 D44 -0.86105 -0.00002 -0.00941 -0.00612 -0.01553 -0.87657 D45 -0.83842 -0.00033 -0.01318 -0.00022 -0.01340 -0.85182 D46 -2.92707 0.00007 -0.01135 0.00062 -0.01072 -2.93780 D47 1.25493 0.00003 -0.01018 -0.00101 -0.01120 1.24374 D48 -3.03611 -0.00040 -0.02202 -0.00487 -0.02689 -3.06300 D49 0.08920 -0.00016 -0.01559 -0.00726 -0.02285 0.06636 D50 1.19005 -0.00037 -0.02082 -0.00382 -0.02463 1.16542 D51 -1.96783 -0.00013 -0.01438 -0.00620 -0.02058 -1.98841 D52 -0.92871 -0.00075 -0.02201 -0.00672 -0.02873 -0.95744 D53 2.19660 -0.00051 -0.01558 -0.00911 -0.02469 2.17191 D54 1.12368 -0.00010 0.00116 -0.00582 -0.00466 1.11903 D55 -0.97566 -0.00006 0.00196 -0.00645 -0.00450 -0.98016 D56 -3.06772 -0.00011 0.00046 -0.00511 -0.00464 -3.07236 D57 -1.06422 0.00010 0.00320 -0.00561 -0.00242 -1.06664 D58 3.11962 0.00014 0.00399 -0.00625 -0.00226 3.11736 D59 1.02756 0.00009 0.00250 -0.00490 -0.00240 1.02516 D60 -3.12630 -0.00008 0.00105 -0.00465 -0.00360 -3.12990 D61 1.05754 -0.00005 0.00184 -0.00529 -0.00344 1.05410 D62 -1.03452 -0.00010 0.00035 -0.00394 -0.00359 -1.03811 D63 1.79015 -0.00006 0.00099 -0.00386 -0.00287 1.78728 D64 -1.35211 0.00001 0.00532 -0.00663 -0.00131 -1.35342 D65 -2.31611 -0.00015 -0.00159 -0.00288 -0.00447 -2.32059 D66 0.82481 -0.00008 0.00273 -0.00565 -0.00291 0.82190 D67 -0.23734 0.00001 0.00122 -0.00427 -0.00305 -0.24039 D68 2.90359 0.00008 0.00554 -0.00704 -0.00149 2.90209 D69 0.00164 -0.00027 -0.00093 -0.00142 -0.00236 -0.00072 D70 3.12679 0.00004 0.00288 -0.00180 0.00108 3.12787 D71 -3.12441 -0.00048 -0.00706 0.00085 -0.00621 -3.13062 D72 0.00074 -0.00017 -0.00325 0.00048 -0.00277 -0.00203 D73 -3.12999 -0.00002 -0.00287 0.00260 -0.00028 -3.13027 D74 0.01842 -0.00013 -0.00424 0.00316 -0.00109 0.01733 D75 -0.00370 0.00021 0.00318 0.00036 0.00354 -0.00017 D76 -3.13847 0.00011 0.00181 0.00091 0.00272 -3.13575 D77 3.12823 0.00034 0.00486 -0.00114 0.00372 3.13195 D78 -0.01027 0.00027 0.00401 -0.00114 0.00286 -0.00741 D79 0.00280 0.00002 0.00112 -0.00078 0.00033 0.00313 D80 -3.13570 -0.00004 0.00026 -0.00079 -0.00053 -3.13623 D81 0.00297 -0.00011 -0.00104 -0.00083 -0.00187 0.00109 D82 -3.13868 -0.00009 -0.00151 0.00037 -0.00115 -3.13983 D83 3.13761 0.00000 0.00034 -0.00138 -0.00104 3.13657 D84 -0.00404 0.00002 -0.00013 -0.00018 -0.00032 -0.00436 D85 0.00532 -0.00000 -0.00024 0.00069 0.00046 0.00578 D86 3.13983 0.00001 -0.00061 0.00147 0.00086 3.14069 D87 -3.13446 -0.00001 -0.00060 0.00031 -0.00029 -3.13475 D88 0.00005 0.00000 -0.00098 0.00109 0.00011 0.00016 D89 -3.09339 -0.00007 0.00337 -0.00711 -0.00374 -3.09713 D90 0.04712 -0.00006 0.00370 -0.00719 -0.00349 0.04364 D91 0.04632 -0.00006 0.00375 -0.00671 -0.00296 0.04336 D92 -3.09636 -0.00005 0.00409 -0.00679 -0.00270 -3.09906 D93 -3.14134 -0.00003 -0.00030 -0.00043 -0.00072 3.14112 D94 -0.00362 0.00009 0.00127 0.00027 0.00153 -0.00208 D95 -0.00287 0.00004 0.00057 -0.00042 0.00014 -0.00273 D96 3.13486 0.00016 0.00213 0.00027 0.00240 3.13726 D97 3.13856 0.00007 0.00028 0.00121 0.00148 3.14004 D98 0.00087 -0.00006 -0.00130 0.00050 -0.00079 0.00007 D99 -0.00298 0.00005 0.00074 0.00003 0.00077 -0.00221 D100 -3.14068 -0.00007 -0.00083 -0.00067 -0.00150 3.14101 D101 -3.14095 -0.00000 0.00018 -0.00009 0.00009 -3.14086 D102 0.00438 -0.00000 0.00071 -0.00080 -0.00009 0.00429 D103 0.00172 -0.00001 -0.00015 -0.00002 -0.00017 0.00155 D104 -3.13614 -0.00001 0.00038 -0.00073 -0.00035 -3.13649 D105 -3.14145 -0.00000 -0.00024 0.00007 -0.00018 3.14156 D106 0.00021 0.00001 0.00032 -0.00032 0.00000 0.00021 D107 -0.00091 0.00000 0.00008 -0.00001 0.00008 -0.00084 D108 3.14075 0.00001 0.00064 -0.00039 0.00025 3.14100 D109 -0.00137 0.00001 0.00010 0.00005 0.00016 -0.00121 D110 -3.14069 -0.00000 0.00017 -0.00022 -0.00005 -3.14074 D111 3.13654 0.00001 -0.00043 0.00076 0.00033 3.13687 D112 -0.00278 0.00000 -0.00035 0.00048 0.00013 -0.00265 D113 -0.00023 0.00000 0.00003 -0.00001 0.00002 -0.00020 D114 3.14153 0.00000 0.00014 -0.00001 0.00012 -3.14153 D115 3.14130 -0.00001 -0.00054 0.00038 -0.00016 3.14114 D116 -0.00012 -0.00001 -0.00043 0.00037 -0.00006 -0.00018 D117 0.00020 -0.00000 0.00001 -0.00007 -0.00005 0.00014 D118 -3.14000 -0.00001 -0.00011 -0.00014 -0.00025 -3.14024 D119 3.13953 0.00001 -0.00005 0.00020 0.00015 3.13968 D120 -0.00067 -0.00000 -0.00017 0.00013 -0.00004 -0.00071 D121 0.00059 -0.00000 -0.00008 0.00005 -0.00003 0.00056 D122 3.14079 0.00001 0.00004 0.00012 0.00016 3.14095 D123 -3.14117 -0.00001 -0.00018 0.00005 -0.00013 -3.14130 D124 -0.00097 0.00000 -0.00006 0.00012 0.00006 -0.00091 Item Value Threshold Converged? Maximum Force 0.001529 0.000002 NO RMS Force 0.000371 0.000001 NO Maximum Displacement 0.127800 0.000006 NO RMS Displacement 0.023705 0.000004 NO Predicted change in Energy=-8.013313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759267 -1.456377 2.591078 2 9 0 -3.555629 -1.056445 1.724990 3 9 0 -6.961281 -1.002505 -1.494734 4 8 0 -0.816457 0.379727 -1.210184 5 7 0 -2.244395 2.001124 0.842919 6 7 0 1.598364 -1.021801 0.196861 7 7 0 -2.015727 2.781966 -0.248303 8 7 0 -3.908371 3.435010 0.820176 9 7 0 8.790064 0.614323 -1.720483 10 6 0 -1.527562 -0.154461 -0.113279 11 6 0 -0.844104 -1.506959 0.251218 12 6 0 -1.423981 0.829529 1.074463 13 6 0 -2.992518 -0.396171 -0.482699 14 6 0 -0.760046 -2.425041 -0.963691 15 6 0 0.514843 -1.309262 0.858242 16 6 0 -3.940436 -0.833386 0.443068 17 6 0 -3.454787 -0.171928 -1.781830 18 6 0 2.687683 -0.894559 1.031853 19 6 0 -5.274901 -1.044555 0.138148 20 6 0 -4.783634 -0.370800 -2.141748 21 6 0 -3.378986 2.395242 1.449488 22 6 0 2.414920 -1.092657 2.366555 23 6 0 -5.671787 -0.805453 -1.169507 24 6 0 3.996242 -0.573375 0.459694 25 6 0 -3.042597 3.622606 -0.206351 26 6 0 5.146212 -0.485147 1.261788 27 6 0 4.120211 -0.346777 -0.920756 28 6 0 6.377486 -0.180032 0.709938 29 6 0 5.346723 -0.041470 -1.485567 30 6 0 6.488035 0.044912 -0.672692 31 6 0 7.752081 0.357507 -1.246407 32 1 0 -1.481745 -1.972051 1.010774 33 1 0 -0.381972 1.144375 1.181149 34 1 0 -1.753083 0.378594 2.011235 35 1 0 -0.118934 -1.986065 -1.729800 36 1 0 -1.751365 -2.590420 -1.393007 37 1 0 -0.343916 -3.394139 -0.680163 38 1 0 -1.072608 1.316627 -1.282934 39 1 0 -2.738965 0.163258 -2.524636 40 1 0 -5.974010 -1.380099 0.893833 41 1 0 -5.130072 -0.194944 -3.153439 42 1 0 -3.761012 1.909285 2.336557 43 1 0 3.087682 -1.050284 3.211336 44 1 0 -3.158526 4.402224 -0.946076 45 1 0 5.080811 -0.660047 2.330876 46 1 0 3.234995 -0.414509 -1.543346 47 1 0 7.258474 -0.115499 1.339388 48 1 0 5.430911 0.131729 -2.553216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419092 0.000000 3 F 8.746812 4.687003 0.000000 4 O 4.505971 4.263907 6.304792 0.000000 5 N 4.902281 3.441819 6.060975 2.980464 0.000000 6 N 2.573949 5.375874 8.725216 3.126566 4.931761 7 N 5.807429 4.582421 6.350930 2.852054 1.361164 8 N 6.989178 4.595246 5.862645 4.797608 2.196671 9 N 9.347249 12.925900 15.835718 9.622925 11.412867 10 C 3.773343 2.881990 5.670352 1.412172 2.464693 11 C 2.836953 3.118868 6.381432 2.386639 3.823293 12 C 3.506003 2.919590 6.373289 2.406454 1.448905 13 C 4.964678 2.372118 4.140402 2.422086 2.839714 14 C 3.985348 4.113070 6.384429 2.816144 5.005803 15 C 1.756163 4.169402 7.843661 2.983861 4.309557 16 C 5.204735 1.356892 3.592935 3.736862 3.327294 17 C 6.207285 3.618056 3.614938 2.755339 3.616146 18 C 2.542756 6.283756 9.974858 4.350808 5.722417 19 C 6.526687 2.339680 2.347754 4.870760 4.353944 20 C 7.368980 4.114580 2.357928 4.143621 4.580610 21 C 5.767438 3.467167 5.748562 4.207459 1.345568 22 C 1.709939 6.005029 10.140553 5.040116 5.796737 23 C 7.478245 3.594334 1.344395 4.998053 4.865568 24 C 3.974983 7.672358 11.138727 5.182563 6.761690 25 C 6.933674 5.087907 6.197391 4.059513 2.089808 26 C 4.685679 8.732868 12.428092 6.512455 7.808845 27 C 4.985994 8.149977 11.115705 4.998226 7.009379 28 C 6.060704 10.023233 13.544732 7.466794 8.894490 29 C 6.298075 9.517863 12.345470 6.183690 8.198725 30 C 6.762015 10.384462 13.515064 7.331889 9.076297 31 C 8.180215 11.776789 14.778171 8.568643 10.343901 32 H 2.790235 2.376853 6.102696 3.302442 4.049188 33 H 3.170842 3.900188 7.420023 2.547928 2.077748 34 H 3.164686 2.321733 6.428419 3.354819 2.058872 35 H 4.440922 4.960911 6.916673 2.520618 5.199437 36 H 4.843785 3.915399 5.447480 3.119175 5.130761 37 H 3.958907 4.643777 7.083287 3.840089 5.919498 38 H 5.104242 4.565575 6.332433 0.974006 2.522076 39 H 6.405573 4.495992 4.499740 2.338949 3.868175 40 H 6.944313 2.577623 2.611998 5.841595 5.034411 41 H 8.323160 5.198089 2.599382 4.765896 5.396362 42 H 5.641399 3.035087 5.779189 4.856884 2.130615 43 H 2.443594 6.807558 11.096443 6.069355 6.584188 44 H 7.885668 6.090104 6.631219 4.662137 3.130722 45 H 4.401999 8.666737 12.639801 6.956868 7.934387 46 H 4.930333 7.563510 10.213332 4.141988 6.446181 47 H 6.753101 10.861809 14.526543 8.482339 9.748389 48 H 7.128120 10.023607 12.488927 6.394907 8.598760 6 7 8 9 10 6 N 0.000000 7 N 5.265783 0.000000 8 N 7.111668 2.269408 0.000000 9 N 7.620608 11.118953 13.253734 0.000000 10 C 3.258816 2.979789 4.407254 10.470318 0.000000 11 C 2.490779 4.474047 5.842645 10.060051 1.558597 12 C 3.651326 2.431437 3.609070 10.591731 1.545865 13 C 4.682886 3.333109 4.149002 11.890436 1.530030 14 C 2.979607 5.403835 6.887258 10.050625 2.543190 15 C 1.301567 4.936231 6.486477 8.878586 2.539456 16 C 5.547470 4.153706 4.285142 12.993939 2.567571 17 C 5.492890 3.626030 4.470590 12.270222 2.549228 18 C 1.378411 6.105546 7.892902 6.862298 4.430278 19 C 6.873554 5.041212 4.732765 14.283894 3.859797 20 C 6.828088 4.602866 4.901353 13.615917 3.842328 21 C 6.165977 2.211453 1.325669 12.700637 3.517243 22 C 2.319344 6.440560 7.929380 7.762739 4.751100 23 C 7.400599 5.204321 5.004997 14.541818 4.325968 24 C 2.453565 6.921224 8.870174 5.398568 5.569219 25 C 6.578117 1.327742 1.355917 12.302611 4.070654 26 C 3.742899 8.015471 9.876646 4.835332 6.821982 27 C 2.839795 6.920330 9.043831 4.834336 5.708446 28 C 4.879737 8.951966 10.903189 3.515463 7.947838 29 C 4.223956 7.981747 10.151804 3.513097 7.010830 30 C 5.079654 8.943464 11.036606 2.592573 8.037568 31 C 6.469447 10.113570 12.235519 1.169663 9.362578 32 H 3.324530 4.946826 5.929683 10.938883 2.137575 33 H 3.095622 2.719226 4.220521 9.634660 2.162151 34 H 4.060204 3.309183 3.924993 11.186566 2.201947 35 H 2.755166 5.341046 7.088742 9.280752 2.819955 36 H 4.026032 5.499342 6.771754 11.022674 2.760740 37 H 3.188983 6.412934 7.848160 10.028940 3.495409 38 H 3.846054 2.026611 4.117301 9.897322 1.933695 39 H 5.255790 3.544347 4.822824 11.565839 2.717183 40 H 7.612818 5.856216 5.239996 15.125814 4.720949 41 H 7.561749 5.196244 5.518943 14.017077 4.714052 42 H 6.472440 3.238687 2.156146 13.253906 3.905002 43 H 3.362431 7.259479 8.647558 7.720811 5.758129 44 H 7.304407 2.101931 2.148817 12.558531 4.910904 45 H 4.100284 8.298222 9.992853 5.638802 7.064002 46 H 2.464890 6.282091 8.451787 5.652315 4.979425 47 H 5.844963 9.845145 11.729199 3.498746 8.905403 48 H 4.856127 8.233395 10.464875 3.494317 7.379400 11 12 13 14 15 11 C 0.000000 12 C 2.544242 0.000000 13 C 2.527482 2.527331 0.000000 14 C 1.525105 3.897064 3.054767 0.000000 15 C 1.501432 2.894861 3.864381 2.487919 0.000000 16 C 3.174552 3.081638 1.395260 3.824555 4.499815 17 C 3.568089 3.644929 1.397040 3.606591 4.901171 18 C 3.668506 4.458708 5.899741 4.267482 2.218863 19 C 4.456295 4.383886 2.452575 4.848063 5.840354 20 C 4.747319 4.803339 2.441553 4.668724 6.160722 21 C 4.805065 2.532616 3.416825 5.993114 5.406924 22 C 3.907369 4.483465 6.151725 4.790218 2.435615 23 C 5.081052 5.074684 2.796014 5.175966 6.529929 24 C 4.933962 5.632486 7.054238 5.298770 3.580573 25 C 5.599569 3.472993 4.028578 6.508274 6.173496 26 C 6.160295 6.703052 8.324067 6.603017 4.721398 27 C 5.231058 6.008549 7.126378 5.304520 4.133992 28 C 7.356801 7.874960 9.448073 7.667168 5.972248 29 C 6.594726 7.290736 8.406813 6.576198 5.517952 30 C 7.551303 8.140527 9.492710 7.662899 6.313206 31 C 8.922640 9.476780 10.798042 8.959844 7.719150 32 H 1.095364 2.802899 2.645050 2.150479 2.109246 33 H 2.847439 1.093751 3.457835 4.181388 2.632277 34 H 2.734815 1.090501 2.890703 4.206742 3.053153 35 H 2.163295 4.182656 3.512907 1.091167 2.749126 36 H 2.168060 4.229851 2.680270 1.092876 3.441683 37 H 2.163124 4.699428 4.005233 1.092109 2.729627 38 H 3.221564 2.432704 2.694459 3.768248 3.741648 39 H 3.753064 3.889295 2.132313 3.612750 4.919293 40 H 5.171556 5.061408 3.428155 5.632737 6.489337 41 H 5.628729 5.714876 3.426731 5.372658 7.014296 42 H 4.952546 2.867136 3.722084 6.219632 5.552243 43 H 4.942650 5.334326 7.144410 5.841731 3.496230 44 H 6.458212 4.455937 4.823575 7.236336 7.026399 45 H 6.336155 6.790415 8.553624 6.934334 4.841302 46 H 4.588350 5.486950 6.317217 4.509832 3.737303 47 H 8.292891 8.737751 10.415451 8.656490 6.865357 48 H 7.065830 7.786946 8.690217 6.884156 6.154854 16 17 18 19 20 16 C 0.000000 17 C 2.371404 0.000000 18 C 6.654500 6.794774 0.000000 19 C 1.385051 2.785787 8.013984 0.000000 20 C 2.757942 1.391015 8.134287 2.427595 0.000000 21 C 3.428140 4.127654 6.913876 4.140810 4.745629 22 C 6.645116 7.246399 1.376616 8.006338 8.524379 23 C 2.366169 2.385661 8.644921 1.387318 1.386719 24 C 7.940953 7.791240 1.463848 9.288675 9.159408 25 C 4.591701 4.129228 7.400948 5.185002 4.766997 26 C 9.130101 9.129015 2.502969 10.496433 10.497570 27 C 8.189679 7.625787 2.482919 9.480312 8.987205 28 C 10.342031 10.143105 3.772112 11.698396 11.521246 29 C 9.518303 8.807461 3.759741 10.791734 10.156926 30 C 10.524702 10.006844 4.269749 11.841076 11.374597 31 C 11.873816 11.232136 5.692651 13.175167 12.588734 32 H 2.768394 3.864191 4.306456 4.001219 4.837857 33 H 4.137507 4.467001 3.688133 5.460771 5.719442 34 H 2.951704 4.193593 4.722342 4.235210 5.195488 35 H 4.544657 3.797594 4.085977 5.564142 4.953606 36 H 3.354157 2.983610 5.334889 4.141188 3.831707 37 H 4.555662 4.612356 4.285964 5.523114 5.566677 38 H 3.978201 2.852976 4.938357 5.025328 4.166135 39 H 3.353223 1.084672 6.573895 3.870427 2.147672 40 H 2.153487 3.868505 8.676389 1.082776 3.413273 41 H 3.841577 2.165275 8.895134 3.402553 1.083727 42 H 3.337624 4.624537 7.151885 3.981209 5.128329 43 H 7.556771 8.276903 2.221351 8.909395 9.543313 44 H 5.472908 4.659306 8.133036 5.943230 5.181927 45 H 9.218284 9.487311 2.733043 10.592293 10.834911 46 H 7.457085 6.698426 2.676126 8.697282 8.041045 47 H 11.257635 11.158815 4.646896 12.625039 12.537777 48 H 9.885915 8.924286 4.629394 11.101418 10.235173 21 22 23 24 25 21 C 0.000000 22 C 6.824647 0.000000 23 C 4.728691 8.830688 0.000000 24 C 8.011639 2.531076 9.807086 0.000000 25 C 2.088392 7.657548 5.239085 8.221625 0.000000 26 C 9.000605 3.008244 11.092470 1.404839 9.278236 27 C 8.329147 3.777667 9.805890 1.404407 8.220231 28 C 10.117694 4.390808 12.210997 2.426452 10.199883 29 C 9.523136 4.953716 11.049485 2.427089 9.243513 30 C 10.362713 5.207816 12.199640 2.805996 10.190698 31 C 11.632750 6.606191 13.474369 4.228907 11.325532 32 H 4.781761 4.218468 4.865288 5.680521 5.934461 33 H 3.258645 3.772546 6.108154 4.758142 3.891749 34 H 2.650659 4.434307 5.184142 6.030610 4.135716 35 H 6.319151 4.898848 5.704555 4.870754 6.505836 36 H 5.965379 5.808229 4.313440 6.366785 6.455782 37 H 6.874881 4.710678 5.943648 5.300279 7.532734 38 H 3.734825 5.593413 5.066412 5.683493 3.218296 39 H 4.602721 7.215511 3.372865 7.403503 4.175371 40 H 4.614770 8.522070 2.163084 10.012253 5.901749 41 H 5.564378 9.391652 2.145265 9.822807 5.255147 42 H 1.081199 6.866927 4.828390 8.358301 3.149281 43 H 7.536150 1.080769 9.796940 2.936743 8.431892 44 H 3.132939 8.498855 5.786735 8.827428 1.080944 45 H 9.037689 2.701000 11.308943 2.164515 9.527245 46 H 7.784376 4.052127 8.923192 2.148699 7.582481 47 H 10.930302 5.046774 13.189474 3.409644 11.066833 48 H 9.937777 5.899107 11.227771 3.410730 9.460144 26 27 28 29 30 26 C 0.000000 27 C 2.415642 0.000000 28 C 1.383355 2.789670 0.000000 29 C 2.790164 1.384396 2.429386 0.000000 30 C 2.413227 2.412788 1.405164 1.403859 0.000000 31 C 3.713713 3.713831 2.450662 2.449924 1.422911 32 H 6.797331 6.144448 8.066558 7.522422 8.391638 33 H 5.763911 5.187600 6.904084 6.429273 7.200177 34 H 6.993425 6.604417 8.252975 7.925360 8.673572 35 H 6.238919 4.616510 7.170603 5.806419 6.992452 36 H 7.684835 6.303361 8.735593 7.542451 8.680527 37 H 6.509602 5.410429 7.578926 6.653754 7.648705 38 H 6.956704 5.464746 7.855917 6.564548 7.691097 39 H 8.771172 7.062638 9.679359 8.154748 9.411760 40 H 11.162244 10.307948 12.411021 11.645277 12.640698 41 H 11.188408 9.517125 12.138773 10.609834 11.882426 42 H 9.285854 8.821201 10.478563 10.068014 10.843175 43 H 2.890963 4.316854 4.223404 5.308660 5.277076 44 H 9.885835 8.691010 10.708641 9.611281 10.588534 45 H 1.085273 3.404997 2.130545 3.875382 3.390969 46 H 3.395073 1.084349 3.873954 2.145202 3.398732 47 H 2.145766 3.874330 1.084671 3.411839 2.160503 48 H 3.875029 2.147516 3.411946 1.084878 2.159032 31 32 33 34 35 31 C 0.000000 32 H 9.786994 0.000000 33 H 8.524964 3.309175 0.000000 34 H 10.047927 2.569061 1.776347 0.000000 35 H 8.226717 3.060750 4.282811 4.717775 0.000000 36 H 9.951244 2.496645 4.738165 4.517068 1.772994 37 H 8.940954 2.485207 4.905511 4.843850 1.770600 38 H 8.876733 4.030371 2.564830 3.492063 3.466549 39 H 10.570414 4.317322 4.500094 4.646769 3.480793 40 H 14.000196 4.532607 6.142183 4.707208 6.444576 41 H 13.034256 5.814556 6.567106 6.197327 5.508754 42 H 12.157178 4.692283 3.652118 2.545708 6.706247 43 H 6.603785 5.154784 4.580032 5.187961 5.964302 44 H 11.640072 6.875481 4.779950 5.187539 7.117836 45 H 4.579089 6.821376 5.866840 6.919759 6.729395 46 H 4.592194 5.585436 4.789096 6.176163 3.708557 47 H 2.674644 8.941264 7.745240 9.050065 8.206405 48 H 2.673305 8.056843 6.982875 8.514982 5.996986 36 37 38 39 40 36 H 0.000000 37 H 1.770600 0.000000 38 H 3.967095 4.804752 0.000000 39 H 3.136667 4.668341 2.376727 0.000000 40 H 4.952297 6.183185 6.002865 4.953120 0.000000 41 H 4.500343 6.265718 4.716635 2.498218 4.300842 42 H 6.180264 6.993099 4.547469 5.265395 4.218869 43 H 6.854807 5.693267 6.565725 8.265826 9.359160 44 H 7.146812 8.293130 3.739711 4.542765 6.689356 45 H 8.017000 6.780065 7.404825 9.241360 11.171063 46 H 5.442516 4.736231 4.649741 6.081524 9.574862 47 H 9.734907 8.521995 8.850677 10.721808 13.300240 48 H 7.767964 7.020591 6.731519 8.169986 12.009996 41 42 43 44 45 41 H 0.000000 42 H 6.036734 0.000000 43 H 10.429451 7.511917 0.000000 44 H 5.467486 4.165744 9.275184 0.000000 45 H 11.599835 9.207570 2.213608 10.210372 0.000000 46 H 8.521441 8.330533 4.799262 8.027126 4.298480 47 H 13.178311 11.248252 4.666210 11.582187 2.453935 48 H 10.583068 10.562245 6.333873 9.726173 4.960226 46 47 48 46 H 0.000000 47 H 4.958624 0.000000 48 H 2.477955 4.307375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932143 0.0606765 0.0593517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2414334450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000270 -0.004082 0.000208 Rot= 1.000000 0.000001 -0.000010 -0.000149 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 4.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2028 1640. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1469 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28986498 A.U. after 10 cycles NFock= 10 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 -0.000252781 -0.000029432 -0.000106571 2 9 0.000192759 -0.000008579 0.000033355 3 9 0.000130066 0.000015096 0.000057806 4 8 0.000030288 -0.000157112 0.000036596 5 7 -0.000097768 -0.000180420 -0.000013479 6 7 0.000068881 -0.000020748 0.000231803 7 7 -0.000014650 0.000122131 0.000220532 8 7 0.000175425 -0.000196259 -0.000136001 9 7 -0.000284151 -0.000082723 0.000207990 10 6 0.000103133 -0.000187002 -0.000055560 11 6 0.000043448 0.000216820 -0.000321339 12 6 -0.000087583 0.000135423 -0.000193744 13 6 0.000069721 0.000036511 -0.000212392 14 6 0.000035412 0.000143789 -0.000030138 15 6 0.000293022 -0.000174396 0.000114582 16 6 0.000068573 0.000058422 0.000077354 17 6 0.000171322 -0.000055979 0.000252974 18 6 -0.000137503 0.000106974 -0.000209087 19 6 -0.000016354 0.000030847 -0.000150600 20 6 -0.000090991 -0.000071125 0.000094377 21 6 0.000218222 0.000448010 -0.000142217 22 6 0.000082444 -0.000043946 0.000033179 23 6 -0.000171625 0.000013712 -0.000126161 24 6 0.000101717 0.000008948 -0.000132077 25 6 -0.000314961 -0.000021800 0.000136106 26 6 -0.000127608 0.000072476 -0.000317280 27 6 -0.000144926 -0.000121515 0.000261566 28 6 -0.000289410 -0.000018632 -0.000293197 29 6 0.000145337 -0.000030950 0.000420998 30 6 0.000035759 -0.000019068 0.000134998 31 6 0.000564713 0.000172886 -0.000403530 32 1 -0.000133419 -0.000134444 0.000167668 33 1 0.000014993 -0.000056733 -0.000023067 34 1 -0.000133244 -0.000080319 0.000117883 35 1 -0.000066825 0.000033331 0.000155337 36 1 -0.000140139 0.000029490 -0.000028618 37 1 0.000018456 -0.000041830 0.000009578 38 1 0.000013843 0.000094613 -0.000033415 39 1 0.000099945 -0.000011923 0.000009032 40 1 0.000004776 0.000004264 -0.000030661 41 1 -0.000009851 0.000008338 0.000051919 42 1 -0.000101102 -0.000050454 0.000050922 43 1 0.000007850 -0.000013523 -0.000033661 44 1 -0.000030815 0.000050431 -0.000000483 45 1 -0.000054255 -0.000016315 0.000128204 46 1 -0.000158383 -0.000018086 0.000052158 47 1 0.000090035 0.000025917 -0.000070114 48 1 0.000078203 0.000014884 0.000006475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564713 RMS 0.000147035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446365 RMS 0.000120148 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.13D-05 DEPred=-8.01D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 5.0454D-01 2.5250D-01 Trust test= 7.65D-01 RLast= 8.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00284 0.00441 0.00727 0.00755 Eigenvalues --- 0.01033 0.01178 0.01264 0.01448 0.01607 Eigenvalues --- 0.01674 0.01710 0.01758 0.01801 0.01808 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02251 Eigenvalues --- 0.02258 0.02267 0.02274 0.02346 0.02429 Eigenvalues --- 0.02466 0.02522 0.02547 0.03852 0.04587 Eigenvalues --- 0.04887 0.05368 0.05531 0.05637 0.05678 Eigenvalues --- 0.05921 0.06584 0.07133 0.09253 0.12644 Eigenvalues --- 0.14874 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.16088 0.16914 Eigenvalues --- 0.17046 0.18453 0.19605 0.21933 0.22147 Eigenvalues --- 0.22343 0.22691 0.23283 0.23633 0.23888 Eigenvalues --- 0.24071 0.24216 0.24740 0.24806 0.24870 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25174 Eigenvalues --- 0.25870 0.26445 0.28191 0.28746 0.29320 Eigenvalues --- 0.29946 0.31821 0.32607 0.33397 0.34163 Eigenvalues --- 0.34325 0.34486 0.34548 0.34803 0.35039 Eigenvalues --- 0.35244 0.35355 0.35379 0.35418 0.35430 Eigenvalues --- 0.35542 0.35661 0.35790 0.35896 0.35960 Eigenvalues --- 0.36464 0.38657 0.41396 0.41766 0.42228 Eigenvalues --- 0.42871 0.42968 0.44001 0.45131 0.45273 Eigenvalues --- 0.46502 0.46678 0.46926 0.47057 0.47240 Eigenvalues --- 0.47596 0.47980 0.48342 0.48806 0.50913 Eigenvalues --- 0.52142 0.52695 0.54328 0.55651 0.58261 Eigenvalues --- 0.60736 0.64054 1.22204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.24297147D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57474 0.31166 0.16481 -0.05121 Iteration 1 RMS(Cart)= 0.01657541 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00008260 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31867 -0.00015 0.00046 -0.00106 -0.00060 3.31806 R2 3.23132 0.00021 0.00007 0.00038 0.00045 3.23177 R3 2.56415 0.00009 0.00015 -0.00010 0.00005 2.56420 R4 2.54054 -0.00014 -0.00024 0.00019 -0.00005 2.54049 R5 2.66862 -0.00000 0.00024 -0.00033 -0.00008 2.66854 R6 1.84060 0.00009 0.00002 0.00006 0.00009 1.84069 R7 2.57223 -0.00001 0.00062 -0.00089 -0.00027 2.57196 R8 2.73803 0.00022 -0.00015 0.00060 0.00045 2.73848 R9 2.54276 -0.00001 -0.00022 0.00029 0.00007 2.54282 R10 2.45961 -0.00022 -0.00009 -0.00011 -0.00020 2.45941 R11 2.60482 -0.00034 0.00033 -0.00099 -0.00066 2.60416 R12 2.50907 0.00012 -0.00018 0.00040 0.00023 2.50930 R13 2.50515 -0.00020 0.00040 -0.00081 -0.00041 2.50474 R14 2.56231 -0.00032 0.00023 -0.00075 -0.00052 2.56180 R15 2.21034 -0.00035 0.00004 -0.00026 -0.00022 2.21012 R16 2.94532 -0.00016 0.00117 -0.00214 -0.00097 2.94435 R17 2.92126 0.00008 0.00032 -0.00019 0.00013 2.92139 R18 2.89134 -0.00045 -0.00008 -0.00100 -0.00108 2.89026 R19 2.88203 -0.00020 0.00013 -0.00069 -0.00056 2.88147 R20 2.83729 0.00001 0.00023 -0.00030 -0.00007 2.83722 R21 2.06994 0.00025 -0.00010 0.00074 0.00063 2.07057 R22 2.06689 -0.00000 -0.00003 0.00004 0.00000 2.06689 R23 2.06075 0.00017 -0.00007 0.00040 0.00034 2.06108 R24 2.63666 -0.00019 -0.00028 0.00010 -0.00018 2.63648 R25 2.64002 -0.00036 0.00025 -0.00095 -0.00071 2.63932 R26 2.06201 -0.00014 -0.00009 -0.00017 -0.00026 2.06175 R27 2.06524 0.00013 0.00001 0.00027 0.00028 2.06552 R28 2.06379 0.00005 -0.00005 0.00018 0.00013 2.06391 R29 2.61737 0.00007 -0.00013 0.00029 0.00016 2.61753 R30 2.62864 0.00010 -0.00010 0.00031 0.00020 2.62884 R31 2.04973 0.00005 -0.00002 0.00016 0.00014 2.04987 R32 2.60143 0.00007 -0.00017 0.00037 0.00020 2.60163 R33 2.76627 -0.00004 0.00017 -0.00031 -0.00015 2.76612 R34 2.62165 -0.00003 0.00021 -0.00034 -0.00013 2.62153 R35 2.04615 -0.00002 0.00005 -0.00011 -0.00007 2.04608 R36 2.62052 -0.00007 0.00020 -0.00040 -0.00019 2.62033 R37 2.04795 -0.00005 0.00009 -0.00023 -0.00013 2.04781 R38 2.04317 0.00010 0.00005 0.00013 0.00017 2.04334 R39 2.04236 -0.00002 0.00008 -0.00016 -0.00008 2.04228 R40 2.65476 -0.00023 0.00008 -0.00047 -0.00039 2.65437 R41 2.65395 -0.00039 0.00054 -0.00141 -0.00087 2.65308 R42 2.04269 0.00004 0.00016 -0.00014 0.00002 2.04271 R43 2.61416 0.00010 -0.00020 0.00044 0.00024 2.61440 R44 2.05087 0.00013 -0.00003 0.00031 0.00028 2.05115 R45 2.61613 0.00021 -0.00028 0.00073 0.00044 2.61657 R46 2.04912 0.00010 -0.00016 0.00044 0.00028 2.04940 R47 2.65538 -0.00027 0.00029 -0.00085 -0.00056 2.65482 R48 2.04973 0.00003 0.00003 0.00003 0.00005 2.04979 R49 2.65291 -0.00018 0.00011 -0.00043 -0.00032 2.65259 R50 2.05012 0.00000 0.00009 -0.00013 -0.00004 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Maximum Force 0.000446 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.063430 0.000006 NO RMS Displacement 0.016576 0.000004 NO Predicted change in Energy=-1.118471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764976 -1.447408 2.600919 2 9 0 -3.561822 -1.059290 1.716570 3 9 0 -6.943982 -0.999075 -1.528299 4 8 0 -0.802745 0.386120 -1.193873 5 7 0 -2.258382 2.000916 0.854337 6 7 0 1.600057 -1.023308 0.203501 7 7 0 -2.033791 2.785039 -0.235200 8 7 0 -3.934722 3.421051 0.829667 9 7 0 8.787782 0.598548 -1.740704 10 6 0 -1.522774 -0.148704 -0.103173 11 6 0 -0.843011 -1.501649 0.264368 12 6 0 -1.429966 0.834702 1.086033 13 6 0 -2.983980 -0.390895 -0.484575 14 6 0 -0.764036 -2.421816 -0.948932 15 6 0 0.517693 -1.306803 0.868272 16 6 0 -3.938128 -0.831756 0.432886 17 6 0 -3.435969 -0.164872 -1.786610 18 6 0 2.690989 -0.893563 1.035420 19 6 0 -5.270059 -1.043541 0.117114 20 6 0 -4.761979 -0.363975 -2.157119 21 6 0 -3.396654 2.386419 1.459626 22 6 0 2.420783 -1.086307 2.371534 23 6 0 -5.657250 -0.801351 -1.192808 24 6 0 3.997968 -0.575829 0.457949 25 6 0 -3.068610 3.616145 -0.194813 26 6 0 5.150199 -0.479868 1.255534 27 6 0 4.117727 -0.360205 -0.924163 28 6 0 6.379649 -0.178122 0.697483 29 6 0 5.342616 -0.058297 -1.494866 30 6 0 6.486579 0.035784 -0.686883 31 6 0 7.748893 0.345138 -1.267071 32 1 0 -1.481243 -1.963458 1.025912 33 1 0 -0.390375 1.156142 1.196585 34 1 0 -1.759430 0.380045 2.021085 35 1 0 -0.123266 -1.985379 -1.716581 36 1 0 -1.756910 -2.584622 -1.376014 37 1 0 -0.350048 -3.391769 -0.664937 38 1 0 -1.058499 1.323054 -1.268183 39 1 0 -2.714315 0.171983 -2.523097 40 1 0 -5.974528 -1.382116 0.866389 41 1 0 -5.100805 -0.186170 -3.170970 42 1 0 -3.777034 1.896384 2.345271 43 1 0 3.095337 -1.041335 3.214698 44 1 0 -3.189956 4.395329 -0.934146 45 1 0 5.087993 -0.645885 2.326379 46 1 0 3.230269 -0.433648 -1.543158 47 1 0 7.262655 -0.107463 1.323488 48 1 0 5.423703 0.106498 -2.564064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.756681 4.687409 0.000000 4 O 4.496668 4.262910 6.304395 0.000000 5 N 4.907360 3.436170 6.052417 2.986906 0.000000 6 N 2.573876 5.379188 8.717816 3.116504 4.945409 7 N 5.812940 4.574183 6.332582 2.861703 1.361022 8 N 6.994739 4.582478 5.844071 4.807785 2.197159 9 N 9.348853 12.931121 15.814104 9.608452 11.433224 10 C 3.772605 2.880686 5.669533 1.412128 2.465524 11 C 2.836906 3.113921 6.378720 2.385741 3.823519 12 C 3.510081 2.920546 6.371957 2.406783 1.449142 13 C 4.969020 2.371854 4.140151 2.421703 2.835478 14 C 3.986075 4.097436 6.368012 2.818865 5.004539 15 C 1.755843 4.174125 7.843140 2.976909 4.318309 16 C 5.215226 1.356917 3.592965 3.736335 3.320121 17 C 6.208321 3.617747 3.615075 2.754778 3.612749 18 C 2.543041 6.291985 9.970779 4.337454 5.736468 19 C 6.538657 2.340210 2.347632 4.870269 4.345390 20 C 7.372923 4.114524 2.357944 4.143190 4.574886 21 C 5.772342 3.459221 5.742195 4.215521 1.345604 22 C 1.710178 6.018411 10.144709 5.027057 5.807531 23 C 7.486971 3.594695 1.344368 4.997631 4.857552 24 C 3.975451 7.679081 11.128817 5.167272 6.777805 25 C 6.939169 5.075070 6.172272 4.070052 2.089533 26 C 4.687897 8.743431 12.421292 6.495157 7.823191 27 C 4.984892 8.150930 11.096600 4.984053 7.027995 28 C 6.062897 10.032340 13.533189 7.448649 8.910016 29 C 6.297609 9.518630 12.322607 6.168756 8.217924 30 C 6.763597 10.389713 13.496624 7.315327 9.094583 31 C 8.182278 11.781630 14.756548 8.552048 10.362794 32 H 2.791496 2.371358 6.107008 3.302775 4.043469 33 H 3.175761 3.903408 7.417527 2.545049 2.078515 34 H 3.169923 2.326593 6.432704 3.354287 2.058514 35 H 4.440630 4.946497 6.894230 2.521691 5.201816 36 H 4.844498 3.892097 5.426128 3.125527 5.123778 37 H 3.961015 4.628987 7.067555 3.841504 5.918698 38 H 5.096123 4.566283 6.332365 0.974052 2.530673 39 H 6.401830 4.495451 4.500120 2.338117 3.867807 40 H 6.959437 2.578405 2.611722 5.841120 5.025415 41 H 8.325432 5.197966 2.599323 4.765475 5.391272 42 H 5.645897 3.029454 5.780812 4.863418 2.130755 43 H 2.443809 6.823670 11.103411 6.055425 6.594611 44 H 7.891498 6.075973 6.598888 4.673328 3.130449 45 H 4.405257 8.681133 12.639292 6.939596 7.946174 46 H 4.927348 7.559745 10.189960 4.130280 6.465320 47 H 6.756265 10.873352 14.517444 8.463533 9.762966 48 H 7.127090 10.021105 12.460125 6.381556 8.619090 6 7 8 9 10 6 N 0.000000 7 N 5.282122 0.000000 8 N 7.125881 2.269800 0.000000 9 N 7.620613 11.142429 13.282900 0.000000 10 C 3.257461 2.980842 4.408042 10.466492 0.000000 11 C 2.490201 4.476965 5.840480 10.058992 1.558084 12 C 3.662253 2.431888 3.609533 10.604178 1.545934 13 C 4.678332 3.324395 4.142713 11.879867 1.529460 14 C 2.978735 5.406758 6.881551 10.049215 2.541265 15 C 1.301461 4.946806 6.494466 8.878710 2.539371 16 C 5.546243 4.141745 4.271278 12.989190 2.566682 17 C 5.482610 3.615931 4.466823 12.247653 2.548438 18 C 1.378062 6.121285 7.909378 6.863246 4.427980 19 C 6.870689 5.025493 4.714174 14.274832 3.858938 20 C 6.817826 4.588363 4.892001 13.590286 3.841548 21 C 6.178285 2.211047 1.325454 12.723956 3.518610 22 C 2.319035 6.451791 7.942673 7.764529 4.749201 23 C 7.393744 5.187356 4.988605 14.523046 4.325176 24 C 2.452540 6.939597 8.890488 5.399589 5.565598 25 C 6.593908 1.327862 1.355644 12.331654 4.070883 26 C 3.742406 8.030667 9.896177 4.834505 6.817941 27 C 2.837251 6.943227 9.067290 4.836875 5.703859 28 C 4.878817 8.968623 10.925098 3.513841 7.942934 29 C 4.221664 8.005167 10.177343 3.515829 7.005609 30 C 5.078637 8.964325 11.061802 2.592832 8.032713 31 C 6.468648 10.135027 12.262316 1.169545 9.357475 32 H 3.324853 4.944081 5.920389 10.939420 2.137730 33 H 3.114167 2.721053 4.222183 9.652831 2.162018 34 H 4.069295 3.309092 3.924167 11.200110 2.201830 35 H 2.753569 5.348036 7.088022 9.278149 2.816928 36 H 4.025146 5.496488 6.758402 11.020712 2.758377 37 H 3.188527 6.416590 7.842081 10.028950 3.494043 38 H 3.839165 2.038541 4.132218 9.884201 1.933616 39 H 5.241838 3.539160 4.825647 11.536565 2.716365 40 H 7.611997 5.840213 5.218484 15.121037 4.720113 41 H 7.549133 5.182027 5.511523 13.984073 4.713289 42 H 6.482660 3.238430 2.155580 13.276075 3.906271 43 H 3.362067 7.269861 8.661581 7.723287 5.756041 44 H 7.321208 2.101970 2.148239 12.590960 4.911033 45 H 4.100580 8.309797 10.009470 5.637217 7.060605 46 H 2.460916 6.307220 8.475027 5.656006 4.974551 47 H 5.844498 9.860019 11.750553 3.494816 8.900608 48 H 4.853467 8.259080 10.492082 3.498151 7.373917 11 12 13 14 15 11 C 0.000000 12 C 2.545228 0.000000 13 C 2.525557 2.526629 0.000000 14 C 1.524808 3.897365 3.044408 0.000000 15 C 1.501394 2.902901 3.864039 2.487633 0.000000 16 C 3.171262 3.081325 1.395167 3.809537 4.502175 17 C 3.566078 3.643525 1.396667 3.596488 4.897331 18 C 3.667894 4.468974 5.896468 4.267365 2.218540 19 C 4.453122 4.383254 2.452372 4.831184 5.842227 20 C 4.745125 4.801789 2.441191 4.655961 6.157667 21 C 4.802791 2.532836 3.415214 5.987566 5.414028 22 C 3.907046 4.491219 6.152432 4.790840 2.435192 23 C 5.078452 5.073433 2.795790 5.160322 6.529430 24 C 4.932514 5.643275 7.047705 5.297515 3.579804 25 C 5.599638 3.473060 4.018394 6.506668 6.182810 26 C 6.159953 6.712331 8.318700 6.603712 4.721642 27 C 5.227277 6.020431 7.115365 5.299289 4.131478 28 C 7.355687 7.884597 9.440344 7.666622 5.972070 29 C 6.590914 7.302489 8.394255 6.570804 5.515711 30 C 7.549270 8.151882 9.482325 7.660280 6.312578 31 C 8.920580 9.488320 10.786501 8.956964 7.718733 32 H 1.095699 2.799275 2.648159 2.150462 2.109927 33 H 2.852676 1.093752 3.456358 4.188633 2.645463 34 H 2.732517 1.090679 2.893476 4.202646 3.059366 35 H 2.162449 4.185088 3.499129 1.091030 2.748229 36 H 2.167693 4.226150 2.666984 1.093025 3.441433 37 H 2.163140 4.700550 3.996921 1.092176 2.729614 38 H 3.220884 2.432861 2.694279 3.769971 3.736973 39 H 3.751370 3.887746 2.131930 3.606851 4.912644 40 H 5.168092 5.061183 3.427973 5.614765 6.492658 41 H 5.626797 5.713083 3.426307 5.361262 7.009909 42 H 4.948260 2.867329 3.724057 6.211021 5.557572 43 H 4.942360 5.341263 7.146033 5.842628 3.495774 44 H 6.459020 4.456092 4.811703 7.235936 7.036312 45 H 6.337273 6.798116 8.551212 6.937423 4.842574 46 H 4.582509 5.499013 6.303913 4.501154 3.733023 47 H 8.292606 8.746754 10.408792 8.657245 6.865868 48 H 7.061011 7.799120 8.675299 6.876710 6.152015 16 17 18 19 20 16 C 0.000000 17 C 2.371299 0.000000 18 C 6.656730 6.784870 0.000000 19 C 1.385137 2.785697 8.015239 0.000000 20 C 2.757839 1.391123 8.125239 2.427363 0.000000 21 C 3.421118 4.129005 6.928031 4.132386 4.744432 22 C 6.652736 7.241598 1.376721 8.014567 8.521885 23 C 2.366259 2.385749 8.640984 1.387252 1.386616 24 C 7.940261 7.776268 1.463770 9.286078 9.144404 25 C 4.575357 4.118842 7.417810 5.162978 4.749684 26 C 9.132265 9.114612 2.503459 10.497404 10.483841 27 C 8.182954 7.605281 2.481938 9.470043 8.964897 28 C 10.341846 10.125081 3.772568 11.696216 11.503008 29 C 9.510346 8.784078 3.759141 10.779520 10.130886 30 C 10.520505 9.985320 4.270424 11.833422 11.351276 31 C 11.868504 11.208531 5.693702 13.165770 12.562521 32 H 2.769245 3.868611 4.307236 4.003410 4.842857 33 H 4.137817 4.463202 3.704331 5.460327 5.715681 34 H 2.955938 4.195982 4.732846 4.239838 5.198679 35 H 4.528159 3.780628 4.084801 5.544273 4.933628 36 H 3.332022 2.973722 5.334650 4.116622 3.817308 37 H 4.542378 4.603686 4.287208 5.507475 5.555113 38 H 3.978581 2.852202 4.927336 5.025640 4.165578 39 H 3.353065 1.084744 6.558638 3.870405 2.148050 40 H 2.153542 3.868381 8.680924 1.082739 3.412988 41 H 3.841403 2.165314 8.882915 3.402238 1.083656 42 H 3.335554 4.630069 7.164833 3.979569 5.133309 43 H 7.566508 8.272801 2.221393 8.920475 9.542152 44 H 5.454444 4.645714 8.150894 5.917202 5.159254 45 H 9.224464 9.476602 2.733779 10.598501 10.826042 46 H 7.446419 6.676094 2.674212 8.682398 8.016098 47 H 11.259454 11.141659 4.647695 12.625391 12.520873 48 H 9.874508 8.897857 4.628621 11.084577 10.204659 21 22 23 24 25 21 C 0.000000 22 C 6.836225 0.000000 23 C 4.723090 8.834045 0.000000 24 C 8.028617 2.531780 9.797913 0.000000 25 C 2.087345 7.670243 5.216447 8.242285 0.000000 26 C 9.016981 3.010471 11.085968 1.404631 9.296755 27 C 8.348192 3.777361 9.788614 1.403947 8.245408 28 C 10.135770 4.393162 12.200351 2.426511 10.220678 29 C 9.543610 4.954086 11.029072 2.426810 9.270403 30 C 10.383221 5.209962 12.183158 2.806759 10.215809 31 C 11.654394 6.608876 13.455282 4.230049 11.351986 32 H 4.772665 4.219703 4.869523 5.680655 5.928058 33 H 3.258908 3.783079 6.105813 4.775234 3.893654 34 H 2.649769 4.443780 5.188238 6.041913 4.134791 35 H 6.317909 4.898285 5.683418 4.868262 6.509063 36 H 5.953223 5.808802 4.292584 6.365319 6.447116 37 H 6.868990 4.713047 5.929191 5.300531 7.531431 38 H 3.746820 5.581932 5.066290 5.670374 3.232791 39 H 4.607755 7.204855 3.373117 7.382452 4.172372 40 H 4.604262 8.534296 2.162925 10.013370 5.878190 41 H 5.564600 9.386367 2.145042 9.803497 5.238790 42 H 1.081291 6.878231 4.830216 8.374035 3.148248 43 H 7.548226 1.080728 9.802626 2.937874 8.444591 44 H 3.131867 8.512123 5.758466 8.849666 1.080956 45 H 9.051815 2.703705 11.307922 2.164277 9.542090 46 H 7.802922 4.050437 8.902019 2.148024 7.608858 47 H 10.948006 5.049778 13.180940 3.409796 11.086276 48 H 9.959258 5.899190 11.202324 3.410404 9.489486 26 27 28 29 30 26 C 0.000000 27 C 2.414829 0.000000 28 C 1.383481 2.789119 0.000000 29 C 2.789167 1.384631 2.428208 0.000000 30 C 2.413461 2.413415 1.404870 1.403688 0.000000 31 C 3.714483 3.714897 2.451143 2.450473 1.423290 32 H 6.799248 6.141797 8.067770 7.519907 8.391473 33 H 5.777367 5.207673 6.918279 6.448717 7.217697 34 H 7.004890 6.615393 8.264870 7.936819 8.686096 35 H 6.237745 4.610330 7.168110 5.799885 6.988235 36 H 7.685258 6.297901 8.734657 7.536558 8.677358 37 H 6.513071 5.405422 7.581065 6.648853 7.647749 38 H 6.940289 5.453900 7.838585 6.552388 7.676143 39 H 8.749488 7.036804 9.653750 8.125541 9.383319 40 H 11.168036 10.300679 12.413856 11.636398 12.637337 41 H 11.169749 9.489982 12.114695 10.577841 11.852739 42 H 9.302128 8.837909 10.496523 10.086398 10.862667 43 H 2.894136 4.317335 4.227081 5.310049 5.280440 44 H 9.905576 8.718798 10.731076 9.641264 10.616124 45 H 1.085421 3.404269 2.130840 3.874533 3.391233 46 H 3.394252 1.084496 3.873547 2.145980 3.399578 47 H 2.146107 3.873807 1.084700 3.410585 2.159724 48 H 3.874011 2.147711 3.410650 1.084858 2.158359 31 32 33 34 35 31 C 0.000000 32 H 9.786868 0.000000 33 H 8.542541 3.309233 0.000000 34 H 10.060884 2.561203 1.776636 0.000000 35 H 8.222181 3.060367 4.292672 4.716186 0.000000 36 H 9.947645 2.496214 4.741202 4.508829 1.773096 37 H 8.939792 2.485688 4.914304 4.840212 1.770683 38 H 8.861516 4.030229 2.559166 3.492829 3.467196 39 H 10.539748 4.321578 4.495031 4.648084 3.466729 40 H 13.995261 4.533544 6.142845 4.712281 6.424400 41 H 13.000841 5.820121 6.562430 6.200228 5.488925 42 H 12.177945 4.680785 3.651971 2.544623 6.701995 43 H 6.607885 5.156179 4.588232 5.197479 5.963903 44 H 11.669331 6.869913 4.782259 5.186743 7.122516 45 H 4.579891 6.825106 5.876755 6.930579 6.730304 46 H 4.593549 5.580213 4.810684 6.185710 3.699208 47 H 2.674374 8.943657 7.757684 9.062136 8.204902 48 H 2.673134 8.053007 7.003409 8.526184 5.988576 36 37 38 39 40 36 H 0.000000 37 H 1.770982 0.000000 38 H 3.971062 4.805763 0.000000 39 H 3.135489 4.662922 2.375184 0.000000 40 H 4.925717 6.165909 6.003473 4.953062 0.000000 41 H 4.489552 6.255059 4.715781 2.498669 4.300458 42 H 6.165085 6.983562 4.558090 5.272944 4.214812 43 H 6.855704 5.696208 6.552932 8.255089 9.375134 44 H 7.139229 8.293157 3.754140 4.537363 6.661430 45 H 8.019920 6.786762 7.387622 9.222924 11.182709 46 H 5.433836 4.726566 4.642751 6.055175 9.562101 47 H 9.735305 8.526063 8.832029 10.696459 13.306265 48 H 7.759819 7.012899 6.721477 8.138384 11.995984 41 42 43 44 45 41 H 0.000000 42 H 6.043038 0.000000 43 H 10.425201 7.524332 0.000000 44 H 5.444710 4.164608 9.288440 0.000000 45 H 11.586362 9.222374 2.217244 10.225913 0.000000 46 H 8.492221 8.345730 4.798404 8.056624 4.297616 47 H 13.155284 11.266506 4.670688 11.602979 2.454555 48 H 10.546054 10.581059 6.335053 9.759397 4.959356 46 47 48 46 H 0.000000 47 H 4.958245 0.000000 48 H 2.478944 4.305878 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2928352 0.0606406 0.0594085 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6249345411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000656 -0.000111 -0.001780 Rot= 1.000000 -0.000192 0.000070 0.000014 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1355 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3466 3261. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28986842 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071331 0.000036442 -0.000076413 2 9 0.000085504 0.000153268 0.000056011 3 9 0.000100702 0.000032778 0.000043793 4 8 -0.000045765 0.000368822 -0.000034517 5 7 0.000103920 0.000051613 0.000142904 6 7 -0.000064176 -0.000030644 0.000157915 7 7 -0.000115852 -0.000108863 -0.000030617 8 7 0.000355897 -0.000197185 -0.000045251 9 7 -0.000171792 -0.000006749 -0.000080189 10 6 0.000065142 -0.000069474 0.000030950 11 6 0.000028040 -0.000053686 -0.000054006 12 6 -0.000149157 0.000033506 0.000025236 13 6 -0.000074788 -0.000033555 -0.000068024 14 6 0.000003963 -0.000086050 -0.000087408 15 6 -0.000028607 0.000084688 0.000046546 16 6 -0.000023745 -0.000030966 0.000007952 17 6 -0.000028176 0.000051705 0.000003046 18 6 -0.000080661 0.000005998 0.000012944 19 6 0.000088273 0.000025162 0.000034091 20 6 0.000004911 -0.000027953 0.000044663 21 6 -0.000129474 -0.000154984 0.000157667 22 6 0.000120546 -0.000008384 -0.000001940 23 6 -0.000137392 -0.000022628 -0.000121180 24 6 0.000095114 -0.000014107 0.000046771 25 6 -0.000007111 0.000293373 -0.000245124 26 6 0.000030153 0.000045450 -0.000077767 27 6 0.000020349 -0.000013772 -0.000170794 28 6 -0.000097446 -0.000027716 0.000025254 29 6 -0.000053243 -0.000024896 0.000164012 30 6 -0.000091830 0.000027006 -0.000219977 31 6 0.000285030 0.000002271 0.000226374 32 1 0.000002338 -0.000020115 0.000000742 33 1 0.000041969 -0.000050900 0.000029163 34 1 -0.000088706 -0.000089834 0.000065236 35 1 -0.000004891 0.000019319 0.000022692 36 1 0.000024062 -0.000017242 0.000004325 37 1 0.000014999 0.000001081 -0.000024668 38 1 -0.000053361 -0.000108575 -0.000057631 39 1 0.000018179 -0.000007063 0.000021445 40 1 -0.000013261 -0.000006748 -0.000008193 41 1 -0.000012615 0.000003788 -0.000005594 42 1 -0.000026159 -0.000064350 0.000022390 43 1 0.000041138 -0.000028975 -0.000000397 44 1 0.000005033 0.000045657 -0.000033382 45 1 -0.000015403 0.000006203 0.000049446 46 1 0.000009288 0.000008638 0.000023540 47 1 0.000031283 0.000000901 0.000015147 48 1 0.000009109 0.000007744 -0.000037184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368822 RMS 0.000091314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333688 RMS 0.000075451 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.44D-06 DEPred=-1.12D-05 R= 3.07D-01 Trust test= 3.07D-01 RLast= 4.39D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00251 0.00432 0.00445 0.00684 0.00783 Eigenvalues --- 0.00917 0.01131 0.01257 0.01463 0.01603 Eigenvalues --- 0.01674 0.01708 0.01759 0.01801 0.01944 Eigenvalues --- 0.01989 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02175 0.02191 Eigenvalues --- 0.02208 0.02215 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02314 0.02370 0.02444 Eigenvalues --- 0.02479 0.02521 0.02885 0.03841 0.04748 Eigenvalues --- 0.04940 0.05383 0.05530 0.05634 0.05678 Eigenvalues --- 0.05919 0.06605 0.07447 0.09276 0.12682 Eigenvalues --- 0.14926 0.15751 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16011 0.16040 0.16781 Eigenvalues --- 0.17285 0.18693 0.19586 0.21789 0.21949 Eigenvalues --- 0.22347 0.22586 0.22767 0.23419 0.23658 Eigenvalues --- 0.24061 0.24167 0.24615 0.24803 0.24865 Eigenvalues --- 0.24981 0.24999 0.25000 0.25000 0.25388 Eigenvalues --- 0.26236 0.27694 0.28090 0.28777 0.29391 Eigenvalues --- 0.30213 0.32067 0.32736 0.33583 0.34051 Eigenvalues --- 0.34327 0.34488 0.34543 0.34812 0.35081 Eigenvalues --- 0.35218 0.35372 0.35378 0.35414 0.35496 Eigenvalues --- 0.35547 0.35660 0.35794 0.35896 0.36124 Eigenvalues --- 0.36608 0.38876 0.41361 0.41495 0.42234 Eigenvalues --- 0.42823 0.42928 0.43726 0.44927 0.45374 Eigenvalues --- 0.46394 0.46678 0.46916 0.47032 0.47157 Eigenvalues --- 0.47558 0.48010 0.48428 0.48539 0.51175 Eigenvalues --- 0.52106 0.52735 0.54229 0.55586 0.58686 Eigenvalues --- 0.60744 0.64155 1.22008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.83735320D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94422 0.10284 -0.25346 0.05304 0.15336 Iteration 1 RMS(Cart)= 0.00656722 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31806 -0.00004 0.00094 -0.00125 -0.00031 3.31775 R2 3.23177 0.00010 0.00093 -0.00084 0.00009 3.23186 R3 2.56420 0.00005 0.00085 -0.00091 -0.00006 2.56414 R4 2.54049 -0.00011 -0.00117 0.00124 0.00007 2.54056 R5 2.66854 0.00012 -0.00127 0.00143 0.00016 2.66869 R6 1.84069 -0.00009 -0.00005 0.00002 -0.00003 1.84067 R7 2.57196 0.00015 -0.00052 0.00052 0.00000 2.57196 R8 2.73848 -0.00020 -0.00060 0.00063 0.00003 2.73851 R9 2.54282 -0.00010 0.00088 -0.00098 -0.00010 2.54272 R10 2.45941 -0.00010 -0.00099 0.00100 0.00002 2.45942 R11 2.60416 -0.00002 -0.00072 0.00060 -0.00012 2.60403 R12 2.50930 -0.00005 0.00030 -0.00029 0.00002 2.50931 R13 2.50474 0.00003 -0.00132 0.00133 0.00001 2.50476 R14 2.56180 0.00005 -0.00057 0.00052 -0.00006 2.56174 R15 2.21012 -0.00012 -0.00030 0.00025 -0.00005 2.21007 R16 2.94435 0.00008 -0.00020 -0.00004 -0.00023 2.94412 R17 2.92139 -0.00010 -0.00005 -0.00004 -0.00009 2.92130 R18 2.89026 -0.00003 -0.00006 -0.00019 -0.00026 2.89000 R19 2.88147 0.00011 -0.00017 0.00014 -0.00002 2.88145 R20 2.83722 0.00002 -0.00039 0.00041 0.00002 2.83724 R21 2.07057 0.00001 0.00062 -0.00051 0.00010 2.07068 R22 2.06689 0.00003 0.00018 -0.00017 0.00001 2.06690 R23 2.06108 0.00012 0.00018 -0.00003 0.00015 2.06124 R24 2.63648 -0.00010 -0.00022 0.00017 -0.00005 2.63643 R25 2.63932 -0.00004 -0.00029 0.00011 -0.00018 2.63914 R26 2.06175 -0.00001 -0.00014 0.00009 -0.00005 2.06170 R27 2.06552 -0.00002 0.00009 -0.00006 0.00004 2.06555 R28 2.06391 0.00000 0.00008 -0.00005 0.00003 2.06394 R29 2.61753 -0.00005 -0.00006 0.00008 0.00003 2.61755 R30 2.62884 0.00002 -0.00015 0.00024 0.00008 2.62893 R31 2.04987 -0.00001 0.00013 -0.00011 0.00002 2.04989 R32 2.60163 -0.00004 0.00005 -0.00001 0.00004 2.60167 R33 2.76612 0.00006 -0.00001 0.00001 -0.00000 2.76612 R34 2.62153 0.00006 0.00010 -0.00013 -0.00002 2.62150 R35 2.04608 0.00001 -0.00001 -0.00000 -0.00001 2.04607 R36 2.62033 0.00000 0.00003 -0.00009 -0.00006 2.62026 R37 2.04781 0.00001 -0.00002 -0.00001 -0.00003 2.04778 R38 2.04334 0.00005 0.00018 -0.00012 0.00006 2.04340 R39 2.04228 0.00003 -0.00001 0.00001 -0.00000 2.04227 R40 2.65437 -0.00004 -0.00054 0.00047 -0.00007 2.65430 R41 2.65308 0.00008 -0.00055 0.00041 -0.00015 2.65293 R42 2.04271 0.00006 -0.00006 0.00010 0.00004 2.04275 R43 2.61440 -0.00007 0.00014 -0.00013 0.00002 2.61442 R44 2.05115 0.00005 0.00035 -0.00029 0.00007 2.05122 R45 2.61657 -0.00005 0.00020 -0.00011 0.00008 2.61666 R46 2.04940 -0.00002 0.00020 -0.00016 0.00004 2.04944 R47 2.65482 0.00002 -0.00047 0.00037 -0.00010 2.65472 R48 2.04979 0.00003 0.00014 -0.00012 0.00002 2.04981 R49 2.65259 -0.00002 -0.00034 0.00028 -0.00006 2.65253 R50 2.05008 0.00004 0.00010 -0.00009 0.00000 2.05009 R51 2.68963 0.00004 0.00074 -0.00060 0.00014 2.68977 A1 1.55789 0.00004 -0.00069 0.00073 0.00004 1.55793 A2 1.86434 0.00000 -0.00008 -0.00002 -0.00011 1.86424 A3 2.09129 -0.00019 -0.00064 0.00052 -0.00012 2.09116 A4 1.91201 0.00008 -0.00024 0.00027 0.00003 1.91205 A5 2.26818 0.00010 0.00067 -0.00065 0.00002 2.26820 A6 1.95037 0.00010 0.00061 -0.00059 0.00002 1.95039 A7 1.77997 0.00012 -0.00090 0.00093 0.00003 1.78000 A8 1.78457 0.00033 -0.00092 0.00103 0.00011 1.78468 A9 1.86358 0.00008 -0.00020 0.00035 0.00015 1.86373 A10 1.89929 0.00003 -0.00072 0.00076 0.00005 1.89934 A11 1.93318 -0.00001 -0.00012 0.00026 0.00014 1.93332 A12 1.92274 -0.00011 0.00034 -0.00026 0.00008 1.92281 A13 1.91573 0.00010 -0.00082 0.00089 0.00007 1.91580 A14 1.92827 -0.00009 0.00146 -0.00192 -0.00046 1.92781 A15 1.93789 0.00011 -0.00081 0.00075 -0.00006 1.93783 A16 1.95799 -0.00013 -0.00066 0.00052 -0.00014 1.95785 A17 1.85023 0.00000 0.00003 0.00011 0.00014 1.85036 A18 1.92990 0.00003 -0.00043 0.00050 0.00008 1.92997 A19 1.90590 -0.00002 0.00151 -0.00152 -0.00000 1.90589 A20 1.87868 0.00001 0.00050 -0.00050 -0.00000 1.87867 A21 1.93330 -0.00018 0.00014 -0.00030 -0.00015 1.93315 A22 1.89970 0.00000 0.00022 -0.00026 -0.00003 1.89966 A23 1.87534 0.00015 0.00061 -0.00044 0.00016 1.87550 A24 1.89839 0.00005 -0.00157 0.00155 -0.00002 1.89837 A25 1.95646 -0.00001 0.00047 -0.00055 -0.00007 1.95639 A26 1.89966 -0.00001 0.00015 -0.00003 0.00012 1.89978 A27 2.14055 -0.00033 0.00105 -0.00154 -0.00050 2.14006 A28 2.11300 0.00026 -0.00095 0.00128 0.00033 2.11333 A29 2.02958 0.00008 -0.00008 0.00024 0.00016 2.02974 A30 1.92717 -0.00005 -0.00153 0.00145 -0.00008 1.92709 A31 1.93237 0.00003 0.00005 -0.00007 -0.00002 1.93235 A32 1.92694 0.00003 0.00042 -0.00034 0.00008 1.92702 A33 1.89458 0.00001 0.00041 -0.00041 0.00000 1.89458 A34 1.89188 0.00000 0.00023 -0.00024 -0.00001 1.89187 A35 1.88982 -0.00002 0.00045 -0.00043 0.00003 1.88985 A36 1.98707 -0.00006 0.00012 -0.00009 0.00003 1.98710 A37 2.11082 0.00008 0.00031 -0.00019 0.00012 2.11095 A38 2.18528 -0.00001 -0.00044 0.00028 -0.00015 2.18513 A39 2.07766 -0.00014 0.00018 -0.00037 -0.00019 2.07747 A40 2.04508 0.00014 -0.00018 0.00045 0.00027 2.04535 A41 2.16039 -0.00001 0.00001 -0.00010 -0.00009 2.16030 A42 2.13365 -0.00005 -0.00003 -0.00006 -0.00009 2.13356 A43 2.05772 -0.00000 -0.00130 0.00139 0.00009 2.05781 A44 2.09180 0.00006 0.00133 -0.00133 0.00000 2.09180 A45 2.00130 -0.00001 -0.00028 0.00027 -0.00001 2.00129 A46 2.08188 0.00004 -0.00104 0.00092 -0.00012 2.08176 A47 2.20001 -0.00003 0.00132 -0.00119 0.00013 2.20014 A48 2.04537 -0.00001 0.00035 -0.00037 -0.00001 2.04535 A49 2.11261 0.00002 0.00018 -0.00017 0.00001 2.11263 A50 2.12520 -0.00001 -0.00053 0.00054 0.00000 2.12521 A51 2.06616 0.00000 0.00046 -0.00046 -0.00000 2.06616 A52 2.12202 0.00001 0.00033 -0.00036 -0.00003 2.12199 A53 2.09500 -0.00001 -0.00079 0.00082 0.00003 2.09503 A54 1.93183 -0.00024 0.00077 -0.00084 -0.00007 1.93176 A55 2.13670 0.00010 -0.00028 0.00043 0.00015 2.13685 A56 2.21459 0.00014 -0.00047 0.00040 -0.00007 2.21452 A57 1.92811 -0.00007 0.00023 -0.00032 -0.00008 1.92803 A58 2.10420 0.00006 0.00029 -0.00025 0.00004 2.10424 A59 2.25086 0.00001 -0.00053 0.00057 0.00004 2.25090 A60 2.06816 -0.00001 0.00026 -0.00032 -0.00006 2.06809 A61 2.08382 0.00003 0.00046 -0.00044 0.00002 2.08384 A62 2.13121 -0.00002 -0.00072 0.00076 0.00004 2.13125 A63 2.12147 -0.00006 0.00098 -0.00084 0.00014 2.12161 A64 2.09194 0.00005 -0.00095 0.00089 -0.00006 2.09189 A65 2.06977 0.00001 -0.00004 -0.00005 -0.00008 2.06969 A66 2.01618 -0.00029 0.00129 -0.00139 -0.00010 2.01608 A67 2.11513 0.00014 -0.00045 0.00053 0.00008 2.11521 A68 2.15184 0.00016 -0.00083 0.00085 0.00002 2.15186 A69 2.11161 0.00001 0.00008 -0.00003 0.00005 2.11167 A70 2.09756 -0.00001 -0.00048 0.00044 -0.00004 2.09752 A71 2.07401 0.00001 0.00040 -0.00041 -0.00001 2.07399 A72 2.11146 -0.00004 -0.00047 0.00045 -0.00002 2.11144 A73 2.07337 0.00001 -0.00105 0.00100 -0.00005 2.07332 A74 2.09835 0.00004 0.00152 -0.00144 0.00008 2.09842 A75 2.09247 0.00002 0.00049 -0.00038 0.00011 2.09257 A76 2.09999 -0.00000 0.00063 -0.00060 0.00003 2.10002 A77 2.09073 -0.00002 -0.00112 0.00098 -0.00014 2.09059 A78 2.09245 0.00004 0.00099 -0.00083 0.00016 2.09261 A79 2.10072 -0.00001 0.00015 -0.00018 -0.00003 2.10068 A80 2.09002 -0.00002 -0.00114 0.00101 -0.00013 2.08989 A81 2.08861 -0.00002 -0.00105 0.00083 -0.00022 2.08839 A82 2.09704 -0.00006 0.00027 -0.00021 0.00006 2.09710 A83 2.09754 0.00009 0.00078 -0.00062 0.00016 2.09770 A84 3.13856 0.00032 0.00083 0.00300 0.00383 3.14239 A85 3.14226 -0.00002 0.00009 -0.00029 -0.00020 3.14206 D1 0.00756 -0.00001 -0.00003 -0.00010 -0.00013 0.00743 D2 -3.13050 -0.00001 0.00216 -0.00187 0.00029 -3.13022 D3 -0.00692 0.00001 -0.00003 0.00023 0.00021 -0.00671 D4 3.14056 0.00002 0.00015 0.00008 0.00023 3.14079 D5 -2.87573 0.00002 0.00392 -0.00539 -0.00147 -2.87719 D6 -0.80071 -0.00005 0.00383 -0.00509 -0.00127 -0.80198 D7 1.32231 -0.00015 0.00510 -0.00682 -0.00172 1.32058 D8 3.00772 0.00004 -0.00045 0.00028 -0.00018 3.00754 D9 0.01405 0.00006 0.00082 -0.00055 0.00027 0.01432 D10 -1.03266 0.00002 0.00194 -0.00123 0.00071 -1.03196 D11 1.05374 -0.00003 0.00023 0.00034 0.00057 1.05430 D12 3.10817 0.00004 0.00087 -0.00008 0.00078 3.10895 D13 1.92673 -0.00001 0.00025 -0.00008 0.00016 1.92689 D14 -2.27006 -0.00007 -0.00146 0.00149 0.00002 -2.27004 D15 -0.21563 0.00001 -0.00083 0.00106 0.00024 -0.21539 D16 -0.02070 -0.00006 -0.00082 0.00062 -0.00020 -0.02090 D17 3.13254 -0.00005 -0.00203 0.00147 -0.00056 3.13197 D18 -2.99470 -0.00000 0.00079 -0.00047 0.00032 -2.99438 D19 0.15854 0.00001 -0.00043 0.00038 -0.00005 0.15850 D20 -0.00586 0.00001 0.00008 -0.00007 0.00001 -0.00586 D21 3.13202 0.00001 -0.00222 0.00179 -0.00043 3.13159 D22 0.00034 0.00000 -0.00010 0.00026 0.00016 0.00050 D23 3.14068 -0.00001 0.00037 -0.00042 -0.00005 3.14063 D24 -0.00342 -0.00004 -0.00062 0.00036 -0.00026 -0.00368 D25 3.12948 -0.00002 -0.00059 0.00043 -0.00015 3.12933 D26 0.01712 0.00003 0.00039 -0.00036 0.00004 0.01716 D27 -3.13676 0.00002 0.00168 -0.00125 0.00042 -3.13634 D28 -0.00839 0.00000 0.00016 -0.00001 0.00015 -0.00824 D29 -3.14108 -0.00001 0.00013 -0.00009 0.00004 -3.14104 D30 -0.95521 0.00001 0.00674 -0.00565 0.00109 -0.95412 D31 1.21411 0.00004 0.00508 -0.00404 0.00104 1.21515 D32 -3.02312 -0.00002 0.00535 -0.00430 0.00105 -3.02207 D33 -3.01491 -0.00002 0.00753 -0.00662 0.00091 -3.01400 D34 -0.84559 0.00001 0.00587 -0.00501 0.00086 -0.84473 D35 1.20036 -0.00005 0.00614 -0.00527 0.00086 1.20123 D36 1.14119 0.00010 0.00603 -0.00464 0.00139 1.14258 D37 -2.97267 0.00012 0.00437 -0.00303 0.00134 -2.97133 D38 -0.92672 0.00006 0.00463 -0.00329 0.00134 -0.92537 D39 1.28299 -0.00017 -0.00331 -0.00471 -0.00802 1.27498 D40 -0.80419 -0.00009 -0.00268 -0.00519 -0.00787 -0.81206 D41 -2.90567 -0.00010 -0.00212 -0.00584 -0.00796 -2.91363 D42 -2.96263 -0.00011 -0.00378 -0.00399 -0.00776 -2.97040 D43 1.23337 -0.00003 -0.00315 -0.00447 -0.00762 1.22575 D44 -0.86811 -0.00005 -0.00259 -0.00512 -0.00771 -0.87582 D45 -0.84300 -0.00011 -0.00362 -0.00431 -0.00793 -0.85093 D46 -2.93019 -0.00004 -0.00299 -0.00479 -0.00778 -2.93797 D47 1.25151 -0.00005 -0.00243 -0.00544 -0.00788 1.24364 D48 -3.06566 0.00017 -0.00462 0.01100 0.00638 -3.05928 D49 0.06486 0.00013 -0.00196 0.00766 0.00570 0.07056 D50 1.16400 0.00002 -0.00380 0.00987 0.00607 1.17007 D51 -1.98867 -0.00002 -0.00114 0.00653 0.00539 -1.98328 D52 -0.95977 0.00015 -0.00463 0.01086 0.00622 -0.95354 D53 2.17075 0.00011 -0.00197 0.00752 0.00555 2.17629 D54 1.11846 -0.00004 -0.00056 -0.00033 -0.00090 1.11757 D55 -0.98027 -0.00004 -0.00011 -0.00072 -0.00083 -0.98110 D56 -3.07288 -0.00006 -0.00099 0.00008 -0.00091 -3.07379 D57 -1.06671 0.00002 0.00120 -0.00192 -0.00073 -1.06744 D58 3.11775 0.00002 0.00165 -0.00231 -0.00066 3.11708 D59 1.02513 0.00001 0.00077 -0.00151 -0.00074 1.02439 D60 -3.13074 0.00001 -0.00008 -0.00068 -0.00076 -3.13150 D61 1.05372 0.00001 0.00037 -0.00107 -0.00070 1.05302 D62 -1.03890 -0.00000 -0.00051 -0.00026 -0.00077 -1.03967 D63 1.78602 -0.00007 0.00039 -0.00184 -0.00145 1.78457 D64 -1.35162 -0.00007 0.00285 -0.00383 -0.00099 -1.35261 D65 -2.32342 -0.00000 -0.00147 -0.00010 -0.00157 -2.32499 D66 0.82213 -0.00000 0.00098 -0.00209 -0.00111 0.82102 D67 -0.24286 -0.00000 0.00042 -0.00196 -0.00154 -0.24439 D68 2.90269 -0.00001 0.00287 -0.00394 -0.00107 2.90162 D69 -0.00208 0.00007 0.00007 0.00022 0.00028 -0.00179 D70 3.12783 -0.00001 0.00128 -0.00171 -0.00043 3.12740 D71 -3.13309 0.00011 -0.00247 0.00340 0.00093 -3.13216 D72 -0.00318 0.00003 -0.00126 0.00148 0.00022 -0.00297 D73 -3.12996 0.00000 -0.00128 0.00163 0.00035 -3.12961 D74 0.01757 0.00002 -0.00138 0.00204 0.00065 0.01822 D75 0.00123 -0.00004 0.00122 -0.00151 -0.00029 0.00094 D76 -3.13442 -0.00002 0.00112 -0.00111 0.00001 -3.13441 D77 3.13334 -0.00008 0.00159 -0.00233 -0.00074 3.13260 D78 -0.00628 -0.00006 0.00137 -0.00197 -0.00060 -0.00687 D79 0.00324 0.00000 0.00039 -0.00043 -0.00004 0.00320 D80 -3.13638 0.00002 0.00017 -0.00007 0.00010 -3.13628 D81 0.00048 0.00003 -0.00035 0.00054 0.00019 0.00067 D82 -3.14049 0.00001 -0.00051 0.00059 0.00008 -3.14041 D83 3.13603 0.00000 -0.00026 0.00014 -0.00012 3.13590 D84 -0.00494 -0.00001 -0.00042 0.00019 -0.00023 -0.00517 D85 0.00535 -0.00001 0.00008 -0.00034 -0.00026 0.00509 D86 3.14042 -0.00002 -0.00011 -0.00017 -0.00028 3.14014 D87 -3.13489 -0.00000 -0.00043 0.00040 -0.00003 -3.13492 D88 0.00018 -0.00001 -0.00062 0.00057 -0.00005 0.00013 D89 -3.10127 -0.00005 0.00163 -0.00392 -0.00230 -3.10357 D90 0.03967 -0.00004 0.00192 -0.00411 -0.00220 0.03747 D91 0.03891 -0.00006 0.00216 -0.00469 -0.00253 0.03637 D92 -3.10334 -0.00005 0.00245 -0.00488 -0.00244 -3.10577 D93 3.14102 0.00001 -0.00026 0.00035 0.00010 3.14111 D94 -0.00132 -0.00002 0.00058 -0.00066 -0.00008 -0.00140 D95 -0.00256 -0.00001 -0.00003 -0.00002 -0.00005 -0.00261 D96 3.13829 -0.00003 0.00080 -0.00102 -0.00023 3.13806 D97 3.14039 -0.00002 0.00024 -0.00041 -0.00017 3.14023 D98 -0.00045 0.00001 -0.00060 0.00061 0.00001 -0.00044 D99 -0.00181 -0.00001 0.00040 -0.00046 -0.00006 -0.00187 D100 3.14053 0.00002 -0.00044 0.00056 0.00012 3.14065 D101 -3.14096 0.00000 0.00019 -0.00022 -0.00003 -3.14099 D102 0.00400 -0.00001 0.00048 -0.00067 -0.00019 0.00381 D103 0.00128 -0.00000 -0.00009 -0.00003 -0.00012 0.00115 D104 -3.13695 -0.00001 0.00019 -0.00048 -0.00029 -3.13724 D105 -3.14159 -0.00000 -0.00024 0.00024 0.00000 -3.14159 D106 0.00044 0.00000 0.00013 -0.00008 0.00005 0.00049 D107 -0.00063 0.00000 0.00004 0.00006 0.00009 -0.00053 D108 3.14140 0.00001 0.00041 -0.00027 0.00014 3.14154 D109 -0.00106 0.00000 0.00008 -0.00001 0.00007 -0.00099 D110 -3.14077 -0.00000 0.00009 -0.00012 -0.00003 -3.14080 D111 3.13721 0.00001 -0.00021 0.00044 0.00023 3.13744 D112 -0.00250 0.00001 -0.00019 0.00033 0.00014 -0.00236 D113 -0.00023 -0.00000 0.00003 -0.00004 -0.00001 -0.00024 D114 -3.14151 -0.00000 0.00011 -0.00013 -0.00001 -3.14152 D115 3.14093 -0.00000 -0.00035 0.00029 -0.00006 3.14087 D116 -0.00035 -0.00000 -0.00027 0.00020 -0.00006 -0.00042 D117 0.00018 0.00000 -0.00001 0.00002 0.00002 0.00020 D118 -3.14043 -0.00000 -0.00010 0.00004 -0.00006 -3.14049 D119 3.13990 0.00000 -0.00002 0.00013 0.00011 3.14001 D120 -0.00071 0.00000 -0.00011 0.00015 0.00003 -0.00068 D121 0.00045 -0.00000 -0.00005 -0.00000 -0.00005 0.00041 D122 3.14107 0.00000 0.00005 -0.00001 0.00003 3.14110 D123 -3.14145 -0.00000 -0.00013 0.00009 -0.00004 -3.14149 D124 -0.00084 0.00000 -0.00004 0.00007 0.00003 -0.00080 Item Value Threshold Converged? Maximum Force 0.000334 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.047247 0.000006 NO RMS Displacement 0.006570 0.000004 NO Predicted change in Energy=-7.923235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763186 -1.452494 2.598671 2 9 0 -3.563342 -1.052719 1.720281 3 9 0 -6.946792 -1.000737 -1.523608 4 8 0 -0.805564 0.386608 -1.192745 5 7 0 -2.253425 2.000278 0.854948 6 7 0 1.599002 -1.024409 0.202339 7 7 0 -2.020149 2.784463 -0.232720 8 7 0 -3.922365 3.428852 0.824591 9 7 0 8.783829 0.606771 -1.741913 10 6 0 -1.524542 -0.151352 -0.102786 11 6 0 -0.843682 -1.504524 0.261347 12 6 0 -1.432083 0.829429 1.088549 13 6 0 -2.985780 -0.393549 -0.483518 14 6 0 -0.763362 -2.421259 -0.954444 15 6 0 0.516602 -1.309795 0.866262 16 6 0 -3.940001 -0.830133 0.435868 17 6 0 -3.437897 -0.171273 -1.786053 18 6 0 2.689420 -0.894783 1.034840 19 6 0 -5.272292 -1.041509 0.121286 20 6 0 -4.764291 -0.370258 -2.155417 21 6 0 -3.392377 2.390720 1.455655 22 6 0 2.418867 -1.089772 2.370579 23 6 0 -5.659649 -0.803389 -1.189319 24 6 0 3.996283 -0.575131 0.458169 25 6 0 -3.050810 3.620892 -0.195802 26 6 0 5.147778 -0.476434 1.256420 27 6 0 4.116651 -0.360263 -0.923929 28 6 0 6.377090 -0.172918 0.699003 29 6 0 5.341467 -0.056564 -1.493948 30 6 0 6.484757 0.040162 -0.685380 31 6 0 7.747011 0.351413 -1.264868 32 1 0 -1.481694 -1.969126 1.021454 33 1 0 -0.391368 1.145362 1.204321 34 1 0 -1.768178 0.374730 2.021311 35 1 0 -0.123435 -1.981618 -1.720931 36 1 0 -1.756046 -2.584495 -1.381851 37 1 0 -0.347711 -3.391326 -0.673225 38 1 0 -1.063194 1.323136 -1.265489 39 1 0 -2.716125 0.162203 -2.523974 40 1 0 -5.976907 -1.376586 0.871984 41 1 0 -5.103283 -0.195458 -3.169717 42 1 0 -3.779457 1.901356 2.338801 43 1 0 3.093043 -1.045595 3.214084 44 1 0 -3.164954 4.401652 -0.934650 45 1 0 5.085086 -0.641549 2.327412 46 1 0 3.229714 -0.435679 -1.543473 47 1 0 7.259540 -0.100130 1.325567 48 1 0 5.423027 0.107622 -2.563205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432857 0.000000 3 F 8.754486 4.687564 0.000000 4 O 4.496454 4.261774 6.304671 0.000000 5 N 4.905317 3.432998 6.057336 2.982160 0.000000 6 N 2.573762 5.380961 8.718374 3.117558 4.941237 7 N 5.806507 4.573797 6.345546 2.854220 1.361023 8 N 6.994947 4.584282 5.855122 4.799932 2.197068 9 N 9.349437 12.930326 15.814051 9.607629 11.423945 10 C 3.771543 2.879712 5.669302 1.412211 2.465368 11 C 2.836867 3.119161 6.378700 2.385836 3.824052 12 C 3.508110 2.912702 6.370628 2.406849 1.449158 13 C 4.967493 2.371669 4.140059 2.421773 2.838704 14 C 3.986663 4.106939 6.369980 2.818277 5.004416 15 C 1.755678 4.176288 7.842783 2.977485 4.316220 16 C 5.213925 1.356885 3.592972 3.735977 3.321354 17 C 6.206160 3.617605 3.615140 2.755435 3.618493 18 C 2.543027 6.292202 9.970630 4.338088 5.731095 19 C 6.537073 2.340389 2.347614 4.870097 4.347906 20 C 7.370589 4.114496 2.357965 4.143803 4.581068 21 C 5.774554 3.457822 5.745595 4.209762 1.345551 22 C 1.710226 6.017564 10.143381 5.027318 5.803090 23 C 7.484852 3.594781 1.344408 4.997824 4.862298 24 C 3.975479 7.679124 11.129217 5.167997 6.771190 25 C 6.935047 5.077076 6.188796 4.061480 2.089567 26 C 4.688175 8.742475 12.421034 6.495039 7.814927 27 C 4.984718 8.151910 11.098180 4.985808 7.022423 28 C 6.063166 10.031413 13.533334 7.448645 8.901286 29 C 6.297524 9.519412 12.324514 6.170341 8.211595 30 C 6.763830 10.389701 13.497875 7.316162 9.086831 31 C 8.182593 11.781629 14.758154 8.552952 10.354762 32 H 2.791775 2.379373 6.105933 3.302924 4.047154 33 H 3.166396 3.893481 7.417609 2.548174 2.078508 34 H 3.174885 2.313189 6.424671 3.355134 2.058706 35 H 4.441287 4.953559 6.896323 2.520471 5.198798 36 H 4.844844 3.903316 5.428833 3.125160 5.125504 37 H 3.962128 4.640930 7.070074 3.840874 5.919159 38 H 5.096225 4.561826 6.331173 0.974038 2.524168 39 H 6.399557 4.495277 4.500190 2.339395 3.874239 40 H 6.958164 2.578719 2.611666 5.840782 5.026710 41 H 8.322853 5.197923 2.599361 4.766299 5.398229 42 H 5.652561 3.025861 5.776881 4.859045 2.130817 43 H 2.443877 6.821947 11.101623 6.055616 6.589961 44 H 7.885788 6.079271 6.620800 4.664109 3.130518 45 H 4.405682 8.679456 12.638254 6.938902 7.937325 46 H 4.926970 7.561642 10.192201 4.133114 6.461511 47 H 6.756649 10.871890 14.517189 8.463139 9.753446 48 H 7.126924 10.022448 12.462811 6.383678 8.613584 6 7 8 9 10 6 N 0.000000 7 N 5.272100 0.000000 8 N 7.120690 2.269707 0.000000 9 N 7.619882 11.124116 13.266441 0.000000 10 C 3.257585 2.980188 4.407658 10.465372 0.000000 11 C 2.490120 4.474772 5.842408 10.057813 1.557959 12 C 3.661907 2.431816 3.609457 10.603110 1.545885 13 C 4.678526 3.330931 4.147179 11.878884 1.529324 14 C 2.978271 5.403697 6.882447 10.046787 2.541101 15 C 1.301472 4.940224 6.493146 8.878223 2.539156 16 C 5.547326 4.147064 4.276724 12.988582 2.566190 17 C 5.481961 3.627564 4.473373 12.246546 2.548472 18 C 1.377996 6.109304 7.902767 6.863442 4.427681 19 C 6.871793 5.033866 4.722400 14.274553 3.858525 20 C 6.817509 4.602102 4.901278 13.589597 3.841508 21 C 6.176389 2.211030 1.325461 12.714831 3.518477 22 C 2.318990 6.441406 7.938467 7.765539 4.748541 23 C 7.394158 5.199397 4.998585 14.522671 4.324906 24 C 2.452398 6.925435 8.880942 5.399801 5.565408 25 C 6.584686 1.327870 1.355614 12.309918 4.070377 26 C 3.742349 8.014372 9.884596 4.835721 6.817109 27 C 2.836922 6.930179 9.057621 4.835990 5.704470 28 C 4.878713 8.951415 10.911796 3.515448 7.942237 29 C 4.221393 7.990964 10.165743 3.514450 7.006168 30 C 5.078579 8.948157 11.048594 2.592882 8.032744 31 C 6.468663 10.118422 12.247890 1.169518 9.357612 32 H 3.324775 4.945654 5.927377 10.938575 2.137768 33 H 3.110217 2.721151 4.222139 9.651664 2.161963 34 H 4.074819 3.309222 3.924324 11.205381 2.201797 35 H 2.753544 5.341144 7.084119 9.275751 2.816268 36 H 4.024907 5.496904 6.761780 11.018294 2.758583 37 H 3.187255 6.413381 7.844516 10.025562 3.493960 38 H 3.840934 2.029249 4.120356 9.884534 1.933607 39 H 5.240339 3.551123 4.831035 11.535086 2.716677 40 H 7.613596 5.847275 5.226434 15.121028 4.719632 41 H 7.548413 5.197269 5.521294 13.983350 4.713321 42 H 6.484782 3.238482 2.155574 13.272692 3.906354 43 H 3.362025 7.259099 8.657153 7.725106 5.755293 44 H 7.309594 2.102043 2.148242 12.562890 4.910478 45 H 4.100646 8.293141 9.998040 5.639008 7.059273 46 H 2.460424 6.296701 8.467264 5.654580 4.975879 47 H 5.844453 9.841837 11.736256 3.497514 8.899602 48 H 4.853132 8.246060 10.480653 3.495520 7.374920 11 12 13 14 15 11 C 0.000000 12 C 2.545155 0.000000 13 C 2.525405 2.526073 0.000000 14 C 1.524796 3.897177 3.045082 0.000000 15 C 1.501405 2.902251 3.863689 2.487696 0.000000 16 C 3.173712 3.077302 1.395139 3.815191 4.502957 17 C 3.563615 3.645275 1.396572 3.592652 4.895822 18 C 3.667818 4.467950 5.896146 4.267210 2.218511 19 C 4.454950 4.379864 2.452300 4.836461 5.842795 20 C 4.743256 4.802726 2.441084 4.653641 6.156388 21 C 4.805741 2.532815 3.417290 5.989612 5.414916 22 C 3.907058 4.489626 6.151487 4.791160 2.435157 23 C 5.078342 5.072189 2.795658 5.162005 6.529008 24 C 4.932320 5.642457 7.047620 5.296969 3.579728 25 C 5.599133 3.473054 4.025263 6.505040 6.177870 26 C 6.159930 6.710292 8.317993 6.603926 4.721705 27 C 5.226770 6.021120 7.116150 5.297467 4.131192 28 C 7.355561 7.882869 9.439829 7.666484 5.972084 29 C 6.590426 7.303098 8.395091 6.569001 5.515478 30 C 7.549065 8.151449 9.482612 7.659388 6.312595 31 C 8.920417 9.488036 10.786949 8.956032 7.718817 32 H 1.095754 2.799799 2.647576 2.150489 2.109974 33 H 2.848805 1.093757 3.456591 4.185623 2.639411 34 H 2.735647 1.090759 2.889113 4.205037 3.064634 35 H 2.162360 4.184223 3.499453 1.091005 2.748557 36 H 2.167681 4.226429 2.668237 1.093044 3.441483 37 H 2.163199 4.700477 3.997757 1.092190 2.729437 38 H 3.221036 2.433377 2.693478 3.769237 3.737973 39 H 3.747270 3.891565 2.131908 3.598747 4.910296 40 H 5.171000 5.056563 3.427913 5.622120 6.493855 41 H 5.624060 5.714975 3.426182 5.356915 7.008137 42 H 4.953242 2.867460 3.723170 6.215086 5.562013 43 H 4.942376 5.339511 7.144894 5.843025 3.495728 44 H 6.457679 4.456114 4.819707 7.233267 7.029777 45 H 6.337479 6.795001 8.549953 6.938464 4.842784 46 H 4.581742 5.500944 6.305366 4.498237 3.732543 47 H 8.292593 8.744402 10.407952 8.657543 6.865964 48 H 7.060365 7.800567 8.676652 6.874209 6.151692 16 17 18 19 20 16 C 0.000000 17 C 2.371315 0.000000 18 C 6.656738 6.784166 0.000000 19 C 1.385150 2.785724 8.015295 0.000000 20 C 2.757843 1.391167 8.124695 2.427349 0.000000 21 C 3.422536 4.132136 6.925307 4.134587 4.748157 22 C 6.651745 7.240366 1.376742 8.013461 8.520569 23 C 2.366250 2.385758 8.640728 1.387240 1.386583 24 C 7.940411 7.776031 1.463768 9.286413 9.144423 25 C 4.582716 4.130284 7.406486 5.174312 4.765017 26 C 9.131600 9.113922 2.503525 10.496937 10.483369 27 C 8.184098 7.605930 2.481829 9.471474 8.965924 28 C 10.341351 10.124696 3.772637 11.695995 11.502914 29 C 9.511479 8.784970 3.759086 10.781046 10.132240 30 C 10.520940 9.985753 4.270581 11.834227 11.352116 31 C 11.869068 11.209237 5.693934 13.166772 12.563700 32 H 2.771910 3.865372 4.307271 4.004922 4.839869 33 H 4.133509 4.467348 3.698942 5.456994 5.719038 34 H 2.946547 4.193101 4.738668 4.230206 5.193916 35 H 4.532535 3.777201 4.085050 5.548720 4.931815 36 H 3.339393 2.969115 5.334575 4.123616 3.814549 37 H 4.549103 4.599606 4.286534 5.514017 5.552470 38 H 3.975827 2.853675 4.928771 5.023067 4.166255 39 H 3.353097 1.084753 6.557613 3.870440 2.148100 40 H 2.153554 3.868399 8.681237 1.082731 3.412960 41 H 3.841390 2.165323 8.882205 3.402215 1.083639 42 H 3.332861 4.628917 7.166944 3.975724 5.131094 43 H 7.564960 8.271577 2.221432 8.918758 9.540719 44 H 5.463569 4.659509 8.136633 5.931600 5.178733 45 H 9.223106 9.475388 2.733877 10.597274 10.824952 46 H 7.448368 6.677259 2.674021 8.684616 8.017660 47 H 11.258516 11.141023 4.647794 12.624710 12.520493 48 H 9.876239 8.899310 4.628536 11.086786 10.206670 21 22 23 24 25 21 C 0.000000 22 C 6.835311 0.000000 23 C 4.726388 8.832741 0.000000 24 C 8.023936 2.531879 9.798129 0.000000 25 C 2.087415 7.661203 5.231384 8.227746 0.000000 26 C 9.010800 3.010729 11.085532 1.404595 9.279756 27 C 8.343611 3.777359 9.789935 1.403870 8.231176 28 C 10.128537 4.393441 12.200260 2.426524 10.201910 29 C 9.537787 4.954157 11.030643 2.426765 9.254144 30 C 10.376268 5.210288 12.184094 2.806919 10.197468 31 C 11.646716 6.609282 13.456515 4.230283 11.332490 32 H 4.779906 4.219926 4.868446 5.680559 5.932296 33 H 3.258856 3.775368 6.105893 4.771617 3.893741 34 H 2.649944 4.449506 5.180700 6.047699 4.135009 35 H 6.316172 4.898892 5.685112 4.868137 6.502589 36 H 5.956659 5.809029 4.295058 6.364944 6.449027 37 H 6.872713 4.713368 5.931311 5.299178 7.530330 38 H 3.737574 5.582818 5.065107 5.672100 3.220952 39 H 4.610971 7.203626 3.373129 7.381955 4.182694 40 H 4.605763 8.533291 2.162910 10.013895 5.888717 41 H 5.568625 9.384957 2.145017 9.803459 5.255601 42 H 1.081321 6.882374 4.826842 8.374479 3.148324 43 H 7.547252 1.080725 9.800931 2.938068 8.435067 44 H 3.131953 8.500549 5.777613 8.831286 1.080977 45 H 9.045551 2.703977 11.306764 2.164249 9.525115 46 H 7.799705 4.050322 8.904011 2.147940 7.597168 47 H 10.940046 5.050105 13.180466 3.409817 11.066341 48 H 9.953649 5.899233 11.204606 3.410344 9.473837 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.383490 2.789013 0.000000 29 C 2.788965 1.384676 2.427980 0.000000 30 C 2.413498 2.413540 1.404817 1.403657 0.000000 31 C 3.714597 3.715136 2.451202 2.450626 1.423364 32 H 6.799503 6.141207 8.067889 7.519353 8.391357 33 H 5.771922 5.207552 6.914133 6.449083 7.216200 34 H 7.009992 6.621621 8.270055 7.942928 8.691896 35 H 6.238260 4.608941 7.168285 5.798492 6.987716 36 H 7.685518 6.296465 8.734619 7.535097 8.676678 37 H 6.513104 5.401918 7.580509 6.645371 7.645775 38 H 6.940796 5.457223 7.839339 6.555565 7.678158 39 H 8.748726 7.037041 9.653313 8.126106 9.383579 40 H 11.167662 10.302336 12.413701 11.638113 12.638261 41 H 11.169328 9.490938 12.114721 10.579238 11.853697 42 H 9.301665 8.837922 10.495095 10.085369 10.861115 43 H 2.894534 4.317477 4.227548 5.310287 5.280948 44 H 9.884231 8.700443 10.707292 9.620171 10.592528 45 H 1.085457 3.404146 2.130870 3.874368 3.391273 46 H 3.394117 1.084518 3.873464 2.146085 3.399714 47 H 2.146142 3.873713 1.084711 3.410362 2.159602 48 H 3.873811 2.147733 3.410416 1.084859 2.158251 31 32 33 34 35 31 C 0.000000 32 H 9.786785 0.000000 33 H 8.541690 3.304889 0.000000 34 H 10.066694 2.564264 1.776781 0.000000 35 H 8.221615 3.060343 4.290326 4.718255 0.000000 36 H 9.946926 2.495961 4.739458 4.509841 1.773092 37 H 8.937710 2.486063 4.910053 4.843700 1.770668 38 H 8.863631 4.030415 2.565719 3.492783 3.465829 39 H 10.540321 4.316994 4.502364 4.647944 3.458740 40 H 13.996358 4.536560 6.137500 4.701218 6.430583 41 H 13.002214 5.816160 6.567507 6.196355 5.485274 42 H 12.175723 4.689962 3.652084 2.544922 6.702642 43 H 6.608483 5.156429 4.580454 5.203028 5.964583 44 H 11.644073 6.873610 4.782405 5.186982 7.114436 45 H 4.579988 6.825730 5.869066 6.934965 6.731535 46 H 4.593812 5.579218 4.812723 6.192203 3.696624 47 H 2.674298 8.943982 7.752571 9.066932 8.205454 48 H 2.673203 8.052194 7.005594 8.532442 5.986451 36 37 38 39 40 36 H 0.000000 37 H 1.771027 0.000000 38 H 3.970285 4.805085 0.000000 39 H 3.125787 4.654269 2.379860 0.000000 40 H 4.935026 6.175330 6.000156 4.953090 0.000000 41 H 4.484189 6.249921 4.717471 2.498685 4.300422 42 H 6.169303 6.990112 4.550092 5.272752 4.210135 43 H 6.855983 5.696702 6.553759 8.254121 9.373312 44 H 7.140816 8.290700 3.742206 4.549761 6.675256 45 H 8.020895 6.788253 7.387169 9.221760 11.181513 46 H 5.431513 4.721350 4.647554 6.055728 9.564601 47 H 9.735655 8.526277 8.832166 10.695872 13.305585 48 H 7.757717 7.008286 6.725518 8.139430 11.998412 41 42 43 44 45 41 H 0.000000 42 H 6.040937 0.000000 43 H 10.423790 7.528738 0.000000 44 H 5.466815 4.164682 9.276153 0.000000 45 H 11.585348 9.222072 2.217582 10.204806 0.000000 46 H 8.493598 8.346392 4.798440 8.041282 4.297504 47 H 13.155077 11.264637 4.671198 11.577767 2.454604 48 H 10.548124 10.579833 6.335282 9.738804 4.959193 46 47 48 46 H 0.000000 47 H 4.958174 0.000000 48 H 2.479042 4.305634 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2925620 0.0606822 0.0594301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7044392943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000121 0.000364 0.000405 Rot= 1.000000 -0.000006 -0.000059 0.000013 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 3.66D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3598 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3418 3116. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28987313 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034294 0.000002687 -0.000014380 2 9 -0.000038357 -0.000064179 0.000063444 3 9 0.000130840 0.000035883 0.000045608 4 8 -0.000052575 0.000012276 0.000032096 5 7 0.000075503 -0.000137520 0.000134035 6 7 -0.000110749 -0.000036795 0.000125867 7 7 -0.000223568 0.000086220 -0.000006680 8 7 0.000334611 -0.000147640 -0.000029179 9 7 -0.000058094 -0.000011294 0.000039672 10 6 0.000058269 0.000096845 -0.000056792 11 6 0.000030986 -0.000090245 -0.000001616 12 6 0.000037306 0.000053485 0.000092525 13 6 -0.000063852 0.000036969 0.000004651 14 6 -0.000015355 -0.000105606 -0.000080846 15 6 -0.000015361 0.000056837 -0.000010265 16 6 -0.000085017 0.000005157 -0.000055901 17 6 -0.000069200 0.000021635 -0.000075854 18 6 -0.000049960 -0.000012435 0.000052151 19 6 0.000112150 0.000016183 0.000084984 20 6 0.000046117 -0.000020643 0.000035009 21 6 -0.000151942 -0.000153277 0.000143115 22 6 0.000108220 0.000013663 -0.000022127 23 6 -0.000180209 -0.000036045 -0.000125761 24 6 0.000090868 -0.000012811 0.000082506 25 6 -0.000050974 0.000292424 -0.000242512 26 6 0.000050190 0.000035075 -0.000010603 27 6 0.000061716 0.000008845 -0.000233837 28 6 -0.000091637 -0.000034992 0.000075106 29 6 -0.000067864 -0.000016257 0.000074966 30 6 -0.000003528 0.000013742 -0.000055930 31 6 0.000035841 0.000008873 -0.000037932 32 1 -0.000015611 -0.000009391 0.000018328 33 1 0.000014949 0.000017713 -0.000007731 34 1 0.000043861 0.000038934 -0.000043090 35 1 0.000002390 0.000022375 0.000021710 36 1 0.000036975 -0.000014543 0.000009866 37 1 0.000001921 0.000010498 -0.000017952 38 1 0.000011839 0.000036718 -0.000047428 39 1 0.000037162 0.000024180 0.000038735 40 1 -0.000021317 -0.000004694 -0.000004353 41 1 -0.000018425 0.000003284 -0.000015567 42 1 0.000007439 -0.000065014 0.000013173 43 1 0.000038869 -0.000029767 0.000001383 44 1 0.000008851 0.000027512 -0.000024581 45 1 -0.000011442 0.000010516 0.000029043 46 1 0.000034926 0.000011414 0.000019187 47 1 0.000016975 -0.000003077 0.000026496 48 1 0.000000557 0.000006285 -0.000042739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334611 RMS 0.000076263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299312 RMS 0.000057340 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.71D-06 DEPred=-7.92D-06 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D-01 8.6968D-02 Trust test= 5.94D-01 RLast= 2.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00329 0.00404 0.00560 0.00658 0.00844 Eigenvalues --- 0.00916 0.01111 0.01283 0.01476 0.01601 Eigenvalues --- 0.01677 0.01706 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02160 0.02171 0.02173 0.02184 0.02208 Eigenvalues --- 0.02214 0.02227 0.02233 0.02247 0.02257 Eigenvalues --- 0.02261 0.02273 0.02318 0.02396 0.02458 Eigenvalues --- 0.02503 0.02598 0.02933 0.03891 0.04936 Eigenvalues --- 0.04980 0.05398 0.05536 0.05640 0.05679 Eigenvalues --- 0.05946 0.06600 0.07412 0.09270 0.12717 Eigenvalues --- 0.14863 0.15942 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16029 0.16140 0.16927 Eigenvalues --- 0.17293 0.18802 0.19713 0.21867 0.22271 Eigenvalues --- 0.22357 0.22552 0.23254 0.23432 0.23726 Eigenvalues --- 0.24050 0.24500 0.24669 0.24835 0.24911 Eigenvalues --- 0.24991 0.25000 0.25000 0.25234 0.26133 Eigenvalues --- 0.27756 0.27975 0.28393 0.29212 0.29956 Eigenvalues --- 0.31523 0.31866 0.32795 0.33297 0.34121 Eigenvalues --- 0.34326 0.34516 0.34559 0.34795 0.35183 Eigenvalues --- 0.35300 0.35375 0.35378 0.35472 0.35530 Eigenvalues --- 0.35594 0.35673 0.35776 0.35899 0.36034 Eigenvalues --- 0.36673 0.38973 0.41422 0.41546 0.42239 Eigenvalues --- 0.42857 0.42888 0.44151 0.44922 0.45582 Eigenvalues --- 0.46405 0.46704 0.46883 0.47056 0.47415 Eigenvalues --- 0.47556 0.48041 0.48467 0.48925 0.51681 Eigenvalues --- 0.52021 0.52825 0.54385 0.55426 0.59131 Eigenvalues --- 0.61013 0.64270 1.21831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.28474439D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84440 0.31982 0.07651 -0.11448 -0.13308 RFO-DIIS coefs: 0.00684 Iteration 1 RMS(Cart)= 0.00580816 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31775 0.00002 -0.00052 0.00030 -0.00022 3.31753 R2 3.23186 0.00008 -0.00018 0.00035 0.00017 3.23202 R3 2.56414 0.00006 -0.00025 0.00025 -0.00001 2.56414 R4 2.54056 -0.00014 0.00037 -0.00041 -0.00003 2.54053 R5 2.66869 0.00001 0.00007 0.00007 0.00014 2.66883 R6 1.84067 0.00003 0.00002 -0.00000 0.00002 1.84068 R7 2.57196 0.00024 -0.00032 0.00052 0.00020 2.57216 R8 2.73851 -0.00007 0.00029 -0.00031 -0.00002 2.73849 R9 2.54272 -0.00007 -0.00001 -0.00012 -0.00014 2.54259 R10 2.45942 -0.00009 0.00023 -0.00027 -0.00004 2.45939 R11 2.60403 0.00004 -0.00014 0.00007 -0.00007 2.60397 R12 2.50931 -0.00003 0.00008 -0.00009 -0.00001 2.50930 R13 2.50476 0.00005 -0.00005 0.00010 0.00006 2.50481 R14 2.56174 0.00001 -0.00010 0.00006 -0.00004 2.56170 R15 2.21007 -0.00007 0.00001 -0.00008 -0.00006 2.21001 R16 2.94412 0.00018 -0.00079 0.00089 0.00010 2.94422 R17 2.92130 0.00002 -0.00018 0.00018 0.00001 2.92131 R18 2.89000 0.00014 -0.00006 0.00004 -0.00002 2.88998 R19 2.88145 0.00010 -0.00012 0.00022 0.00009 2.88154 R20 2.83724 0.00004 -0.00008 0.00016 0.00008 2.83732 R21 2.07068 0.00003 0.00000 0.00013 0.00014 2.07081 R22 2.06690 0.00002 -0.00002 0.00004 0.00002 2.06692 R23 2.06124 -0.00007 0.00005 -0.00004 0.00001 2.06124 R24 2.63643 0.00009 0.00020 -0.00015 0.00005 2.63648 R25 2.63914 0.00004 -0.00017 0.00005 -0.00011 2.63903 R26 2.06170 -0.00001 0.00006 -0.00011 -0.00006 2.06164 R27 2.06555 -0.00004 0.00001 -0.00001 -0.00001 2.06555 R28 2.06394 -0.00001 0.00003 -0.00002 0.00001 2.06395 R29 2.61755 -0.00005 0.00011 -0.00013 -0.00002 2.61753 R30 2.62893 -0.00002 0.00011 -0.00006 0.00005 2.62898 R31 2.04989 0.00000 0.00000 0.00003 0.00003 2.04991 R32 2.60167 -0.00006 0.00012 -0.00013 -0.00001 2.60165 R33 2.76612 0.00007 -0.00012 0.00020 0.00007 2.76619 R34 2.62150 0.00007 -0.00017 0.00021 0.00004 2.62154 R35 2.04607 0.00001 -0.00003 0.00004 0.00000 2.04607 R36 2.62026 -0.00001 -0.00015 0.00009 -0.00006 2.62020 R37 2.04778 0.00002 -0.00007 0.00007 -0.00000 2.04778 R38 2.04340 0.00003 -0.00005 0.00013 0.00008 2.04348 R39 2.04227 0.00003 -0.00006 0.00008 0.00002 2.04230 R40 2.65430 -0.00002 0.00001 -0.00008 -0.00007 2.65423 R41 2.65293 0.00016 -0.00033 0.00037 0.00003 2.65296 R42 2.04275 0.00004 -0.00009 0.00017 0.00008 2.04283 R43 2.61442 -0.00009 0.00013 -0.00020 -0.00007 2.61435 R44 2.05122 0.00003 -0.00002 0.00011 0.00008 2.05130 R45 2.61666 -0.00010 0.00019 -0.00020 -0.00001 2.61665 R46 2.04944 -0.00004 0.00010 -0.00011 -0.00001 2.04943 R47 2.65472 0.00008 -0.00015 0.00014 -0.00001 2.65471 R48 2.04981 0.00003 -0.00004 0.00009 0.00005 2.04986 R49 2.65253 0.00000 -0.00004 -0.00001 -0.00005 2.65248 R50 2.05009 0.00004 -0.00009 0.00014 0.00005 2.05014 R51 2.68977 -0.00002 0.00010 -0.00001 0.00009 2.68986 A1 1.55793 0.00004 -0.00002 0.00012 0.00010 1.55803 A2 1.86424 0.00009 -0.00051 0.00068 0.00017 1.86441 A3 2.09116 0.00019 -0.00002 0.00028 0.00027 2.09143 A4 1.91205 -0.00004 0.00006 -0.00011 -0.00005 1.91200 A5 2.26820 -0.00016 -0.00011 -0.00019 -0.00030 2.26790 A6 1.95039 0.00008 -0.00028 0.00041 0.00013 1.95052 A7 1.78000 0.00016 -0.00073 0.00110 0.00036 1.78036 A8 1.78468 0.00030 -0.00115 0.00174 0.00059 1.78527 A9 1.86373 0.00009 -0.00107 0.00150 0.00043 1.86416 A10 1.89934 -0.00001 -0.00047 0.00045 -0.00002 1.89931 A11 1.93332 -0.00006 0.00030 -0.00044 -0.00014 1.93318 A12 1.92281 -0.00008 0.00035 -0.00041 -0.00006 1.92276 A13 1.91580 0.00000 0.00075 -0.00080 -0.00005 1.91574 A14 1.92781 0.00006 0.00010 -0.00023 -0.00014 1.92768 A15 1.93783 0.00007 -0.00011 0.00030 0.00019 1.93802 A16 1.95785 -0.00000 -0.00030 0.00036 0.00006 1.95791 A17 1.85036 -0.00004 0.00037 -0.00049 -0.00012 1.85024 A18 1.92997 -0.00003 -0.00010 0.00020 0.00010 1.93007 A19 1.90589 0.00001 0.00008 -0.00011 -0.00003 1.90587 A20 1.87867 -0.00001 0.00010 -0.00033 -0.00023 1.87845 A21 1.93315 0.00000 -0.00016 0.00011 -0.00005 1.93310 A22 1.89966 0.00004 0.00013 0.00014 0.00027 1.89993 A23 1.87550 -0.00005 -0.00023 -0.00004 -0.00028 1.87523 A24 1.89837 0.00001 0.00010 0.00005 0.00015 1.89851 A25 1.95639 0.00001 0.00002 -0.00014 -0.00012 1.95627 A26 1.89978 -0.00000 0.00015 -0.00011 0.00005 1.89983 A27 2.14006 0.00015 0.00003 -0.00008 -0.00005 2.14001 A28 2.11333 -0.00012 -0.00002 -0.00002 -0.00004 2.11329 A29 2.02974 -0.00003 -0.00002 0.00010 0.00009 2.02983 A30 1.92709 -0.00005 0.00035 -0.00056 -0.00021 1.92688 A31 1.93235 0.00003 -0.00010 0.00016 0.00006 1.93241 A32 1.92702 0.00002 0.00000 0.00009 0.00010 1.92711 A33 1.89458 0.00001 -0.00013 0.00018 0.00005 1.89463 A34 1.89187 0.00001 -0.00010 0.00009 -0.00001 1.89186 A35 1.88985 -0.00002 -0.00003 0.00004 0.00001 1.88986 A36 1.98710 -0.00007 0.00026 -0.00034 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2.13685 0.00003 0.00002 0.00009 0.00012 2.13697 A56 2.21452 0.00012 -0.00068 0.00087 0.00019 2.21471 A57 1.92803 -0.00005 0.00000 -0.00014 -0.00014 1.92790 A58 2.10424 0.00005 -0.00017 0.00029 0.00012 2.10436 A59 2.25090 0.00000 0.00017 -0.00016 0.00001 2.25091 A60 2.06809 -0.00000 -0.00009 0.00004 -0.00005 2.06804 A61 2.08384 0.00002 -0.00004 0.00009 0.00005 2.08389 A62 2.13125 -0.00001 0.00013 -0.00013 0.00000 2.13125 A63 2.12161 -0.00011 0.00034 -0.00041 -0.00007 2.12154 A64 2.09189 0.00008 -0.00017 0.00025 0.00008 2.09197 A65 2.06969 0.00003 -0.00017 0.00016 -0.00001 2.06968 A66 2.01608 -0.00028 0.00116 -0.00177 -0.00061 2.01547 A67 2.11521 0.00013 -0.00050 0.00080 0.00030 2.11551 A68 2.15186 0.00015 -0.00065 0.00097 0.00032 2.15218 A69 2.11167 -0.00002 0.00009 -0.00008 0.00001 2.11168 A70 2.09752 0.00000 0.00003 -0.00006 -0.00003 2.09749 A71 2.07399 0.00001 -0.00011 0.00014 0.00002 2.07402 A72 2.11144 -0.00003 0.00012 -0.00018 -0.00006 2.11138 A73 2.07332 0.00002 0.00001 -0.00001 -0.00000 2.07332 A74 2.09842 0.00001 -0.00013 0.00019 0.00006 2.09849 A75 2.09257 -0.00000 0.00009 -0.00001 0.00008 2.09265 A76 2.10002 -0.00001 -0.00001 0.00000 -0.00001 2.10001 A77 2.09059 0.00001 -0.00007 0.00001 -0.00007 2.09052 A78 2.09261 -0.00001 0.00008 0.00003 0.00011 2.09272 A79 2.10068 0.00000 -0.00004 0.00002 -0.00003 2.10066 A80 2.08989 0.00001 -0.00004 -0.00004 -0.00008 2.08981 A81 2.08839 0.00003 -0.00020 0.00007 -0.00012 2.08826 A82 2.09710 -0.00001 0.00016 -0.00012 0.00004 2.09714 A83 2.09770 -0.00002 0.00004 0.00004 0.00008 2.09778 A84 3.14239 -0.00002 -0.00099 0.00234 0.00136 3.14375 A85 3.14206 -0.00000 0.00002 -0.00017 -0.00014 3.14192 D1 0.00743 -0.00000 0.00020 -0.00026 -0.00006 0.00737 D2 -3.13022 -0.00003 0.00041 -0.00090 -0.00050 -3.13071 D3 -0.00671 -0.00000 -0.00021 0.00035 0.00014 -0.00658 D4 3.14079 0.00002 -0.00038 0.00099 0.00061 3.14140 D5 -2.87719 0.00002 0.00030 -0.00171 -0.00141 -2.87861 D6 -0.80198 -0.00004 -0.00014 -0.00112 -0.00126 -0.80323 D7 1.32058 -0.00000 -0.00013 -0.00140 -0.00153 1.31905 D8 3.00754 0.00001 0.00010 0.00018 0.00027 3.00781 D9 0.01432 0.00005 0.00050 0.00031 0.00081 0.01513 D10 -1.03196 -0.00002 0.00200 -0.00196 0.00004 -1.03191 D11 1.05430 0.00002 0.00211 -0.00175 0.00036 1.05467 D12 3.10895 0.00000 0.00223 -0.00182 0.00041 3.10936 D13 1.92689 -0.00004 0.00152 -0.00210 -0.00058 1.92631 D14 -2.27004 -0.00000 0.00163 -0.00189 -0.00026 -2.27029 D15 -0.21539 -0.00002 0.00175 -0.00196 -0.00021 -0.21560 D16 -0.02090 -0.00005 -0.00057 -0.00032 -0.00089 -0.02179 D17 3.13197 -0.00002 -0.00006 -0.00078 -0.00083 3.13114 D18 -2.99438 -0.00005 -0.00012 -0.00023 -0.00035 -2.99473 D19 0.15850 -0.00002 0.00039 -0.00068 -0.00029 0.15821 D20 -0.00586 0.00001 -0.00013 0.00009 -0.00004 -0.00589 D21 3.13159 0.00003 -0.00034 0.00076 0.00042 3.13201 D22 0.00050 -0.00001 -0.00004 0.00019 0.00015 0.00065 D23 3.14063 -0.00002 0.00018 -0.00054 -0.00037 3.14026 D24 -0.00368 -0.00002 -0.00031 -0.00018 -0.00049 -0.00417 D25 3.12933 -0.00002 -0.00011 -0.00026 -0.00037 3.12896 D26 0.01716 0.00004 0.00034 0.00021 0.00055 0.01771 D27 -3.13634 0.00000 -0.00020 0.00068 0.00049 -3.13585 D28 -0.00824 -0.00001 -0.00001 -0.00001 -0.00002 -0.00826 D29 -3.14104 -0.00001 -0.00021 0.00006 -0.00015 -3.14119 D30 -0.95412 0.00002 0.00267 0.00040 0.00307 -0.95105 D31 1.21515 0.00004 0.00223 0.00116 0.00339 1.21854 D32 -3.02207 0.00000 0.00241 0.00066 0.00307 -3.01900 D33 -3.01400 0.00004 0.00366 -0.00078 0.00288 -3.01112 D34 -0.84473 0.00005 0.00322 -0.00002 0.00320 -0.84153 D35 1.20123 0.00001 0.00340 -0.00052 0.00288 1.20411 D36 1.14258 0.00001 0.00282 0.00030 0.00312 1.14571 D37 -2.97133 0.00002 0.00238 0.00107 0.00344 -2.96789 D38 -0.92537 -0.00001 0.00256 0.00057 0.00313 -0.92225 D39 1.27498 0.00005 0.00386 -0.00036 0.00351 1.27848 D40 -0.81206 -0.00000 0.00374 -0.00062 0.00311 -0.80895 D41 -2.91363 -0.00001 0.00346 -0.00043 0.00303 -2.91060 D42 -2.97040 0.00010 0.00249 0.00148 0.00398 -2.96642 D43 1.22575 0.00005 0.00237 0.00122 0.00358 1.22933 D44 -0.87582 0.00004 0.00209 0.00141 0.00350 -0.87232 D45 -0.85093 0.00009 0.00373 0.00005 0.00378 -0.84715 D46 -2.93797 0.00004 0.00360 -0.00021 0.00339 -2.93459 D47 1.24364 0.00003 0.00333 -0.00002 0.00331 1.24695 D48 -3.05928 -0.00000 -0.00044 -0.00024 -0.00068 -3.05996 D49 0.07056 0.00000 -0.00063 -0.00008 -0.00071 0.06985 D50 1.17007 -0.00007 0.00023 -0.00132 -0.00109 1.16898 D51 -1.98328 -0.00007 0.00004 -0.00116 -0.00112 -1.98440 D52 -0.95354 -0.00001 -0.00077 -0.00013 -0.00089 -0.95444 D53 2.17629 -0.00001 -0.00096 0.00003 -0.00092 2.17537 D54 1.11757 0.00001 -0.00173 0.00096 -0.00078 1.11679 D55 -0.98110 0.00001 -0.00174 0.00099 -0.00074 -0.98184 D56 -3.07379 -0.00000 -0.00163 0.00078 -0.00086 -3.07465 D57 -1.06744 -0.00002 -0.00118 0.00012 -0.00107 -1.06851 D58 3.11708 -0.00002 -0.00118 0.00015 -0.00103 3.11605 D59 1.02439 -0.00003 -0.00108 -0.00006 -0.00115 1.02324 D60 -3.13150 0.00001 -0.00130 0.00047 -0.00083 -3.13233 D61 1.05302 0.00001 -0.00130 0.00050 -0.00080 1.05222 D62 -1.03967 -0.00000 -0.00120 0.00029 -0.00091 -1.04059 D63 1.78457 -0.00005 -0.00087 -0.00126 -0.00213 1.78244 D64 -1.35261 -0.00008 -0.00064 -0.00197 -0.00261 -1.35522 D65 -2.32499 0.00002 -0.00131 -0.00045 -0.00176 -2.32675 D66 0.82102 -0.00001 -0.00109 -0.00116 -0.00224 0.81878 D67 -0.24439 0.00000 -0.00120 -0.00067 -0.00187 -0.24627 D68 2.90162 -0.00002 -0.00098 -0.00138 -0.00236 2.89926 D69 -0.00179 -0.00002 -0.00040 0.00009 -0.00031 -0.00210 D70 3.12740 0.00000 -0.00029 0.00015 -0.00014 3.12726 D71 -3.13216 -0.00002 -0.00022 -0.00006 -0.00028 -3.13244 D72 -0.00297 -0.00000 -0.00011 -0.00000 -0.00011 -0.00308 D73 -3.12961 -0.00001 0.00053 -0.00054 -0.00002 -3.12962 D74 0.01822 -0.00001 0.00081 -0.00083 -0.00002 0.01820 D75 0.00094 -0.00000 0.00035 -0.00039 -0.00005 0.00090 D76 -3.13441 -0.00001 0.00063 -0.00068 -0.00005 -3.13447 D77 3.13260 0.00002 -0.00007 0.00037 0.00031 3.13291 D78 -0.00687 0.00002 -0.00008 0.00028 0.00020 -0.00667 D79 0.00320 0.00001 -0.00018 0.00032 0.00014 0.00334 D80 -3.13628 -0.00000 -0.00019 0.00022 0.00004 -3.13624 D81 0.00067 0.00001 -0.00029 0.00045 0.00016 0.00083 D82 -3.14041 -0.00000 -0.00000 -0.00007 -0.00008 -3.14049 D83 3.13590 0.00001 -0.00057 0.00074 0.00017 3.13607 D84 -0.00517 0.00000 -0.00029 0.00022 -0.00007 -0.00524 D85 0.00509 0.00000 0.00019 -0.00039 -0.00019 0.00490 D86 3.14014 -0.00002 0.00038 -0.00109 -0.00071 3.13943 D87 -3.13492 0.00002 -0.00004 0.00040 0.00036 -3.13455 D88 0.00013 -0.00001 0.00014 -0.00030 -0.00015 -0.00002 D89 -3.10357 -0.00004 -0.00187 -0.00124 -0.00311 -3.10668 D90 0.03747 -0.00004 -0.00180 -0.00131 -0.00311 0.03436 D91 0.03637 -0.00005 -0.00163 -0.00206 -0.00369 0.03268 D92 -3.10577 -0.00005 -0.00156 -0.00213 -0.00369 -3.10946 D93 3.14111 0.00001 -0.00019 0.00037 0.00018 3.14129 D94 -0.00140 -0.00000 0.00024 -0.00026 -0.00001 -0.00141 D95 -0.00261 0.00001 -0.00018 0.00046 0.00028 -0.00233 D96 3.13806 0.00000 0.00025 -0.00016 0.00009 3.13815 D97 3.14023 -0.00001 0.00042 -0.00074 -0.00032 3.13990 D98 -0.00044 -0.00000 -0.00002 -0.00011 -0.00013 -0.00057 D99 -0.00187 -0.00000 0.00014 -0.00022 -0.00009 -0.00196 D100 3.14065 0.00000 -0.00030 0.00040 0.00010 3.14075 D101 -3.14099 -0.00001 0.00002 -0.00021 -0.00019 -3.14118 D102 0.00381 -0.00001 -0.00011 -0.00030 -0.00041 0.00340 D103 0.00115 -0.00001 -0.00005 -0.00015 -0.00020 0.00096 D104 -3.13724 -0.00001 -0.00018 -0.00023 -0.00041 -3.13765 D105 -3.14159 0.00001 -0.00004 0.00020 0.00016 -3.14143 D106 0.00049 0.00000 -0.00003 0.00019 0.00016 0.00064 D107 -0.00053 0.00000 0.00003 0.00014 0.00016 -0.00037 D108 3.14154 0.00000 0.00004 0.00012 0.00016 -3.14148 D109 -0.00099 0.00000 0.00005 0.00005 0.00010 -0.00090 D110 -3.14080 0.00000 -0.00004 0.00004 -0.00000 -3.14080 D111 3.13744 0.00001 0.00018 0.00013 0.00031 3.13775 D112 -0.00236 0.00001 0.00009 0.00012 0.00021 -0.00215 D113 -0.00024 -0.00000 0.00000 -0.00003 -0.00003 -0.00026 D114 -3.14152 -0.00000 0.00003 -0.00011 -0.00008 3.14158 D115 3.14087 0.00000 -0.00001 -0.00001 -0.00002 3.14084 D116 -0.00042 -0.00000 0.00002 -0.00010 -0.00008 -0.00049 D117 0.00020 0.00000 -0.00002 0.00006 0.00004 0.00024 D118 -3.14049 0.00000 -0.00008 0.00006 -0.00002 -3.14051 D119 3.14001 0.00000 0.00007 0.00007 0.00014 3.14015 D120 -0.00068 0.00000 0.00000 0.00008 0.00008 -0.00060 D121 0.00041 -0.00000 -0.00001 -0.00007 -0.00008 0.00033 D122 3.14110 -0.00000 0.00006 -0.00007 -0.00002 3.14108 D123 -3.14149 0.00000 -0.00004 0.00001 -0.00002 -3.14151 D124 -0.00080 0.00000 0.00003 0.00001 0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.032032 0.000006 NO RMS Displacement 0.005809 0.000004 NO Predicted change in Energy=-2.509901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761455 -1.448670 2.596348 2 9 0 -3.558702 -1.052846 1.720173 3 9 0 -6.948981 -0.999214 -1.516556 4 8 0 -0.807365 0.388407 -1.198131 5 7 0 -2.255500 1.999890 0.854001 6 7 0 1.600348 -1.023398 0.200795 7 7 0 -2.029481 2.784898 -0.234739 8 7 0 -3.928786 3.423086 0.830551 9 7 0 8.788523 0.599111 -1.738116 10 6 0 -1.524038 -0.149546 -0.106556 11 6 0 -0.842522 -1.502614 0.256967 12 6 0 -1.429581 0.831624 1.084307 13 6 0 -2.985974 -0.391954 -0.484422 14 6 0 -0.760406 -2.418449 -0.959444 15 6 0 0.516980 -1.307539 0.863632 16 6 0 -3.938153 -0.829324 0.436747 17 6 0 -3.440768 -0.169058 -1.785855 18 6 0 2.689867 -0.893501 1.034372 19 6 0 -5.271036 -1.040737 0.124756 20 6 0 -4.767877 -0.368237 -2.152643 21 6 0 -3.393378 2.386240 1.459213 22 6 0 2.417731 -1.087174 2.369975 23 6 0 -5.661142 -0.802010 -1.184943 24 6 0 3.997694 -0.575571 0.458839 25 6 0 -3.062311 3.618439 -0.193505 26 6 0 5.147561 -0.473095 1.258898 27 6 0 4.120668 -0.366255 -0.923899 28 6 0 6.377831 -0.171504 0.702638 29 6 0 5.346522 -0.064491 -1.492696 30 6 0 6.488233 0.035903 -0.682386 31 6 0 7.751573 0.345188 -1.260670 32 1 0 -1.480979 -1.968259 1.016166 33 1 0 -0.389325 1.150542 1.196061 34 1 0 -1.760833 0.376012 2.018358 35 1 0 -0.120716 -1.977253 -1.725192 36 1 0 -1.752642 -2.582757 -1.387473 37 1 0 -0.343494 -3.388147 -0.678804 38 1 0 -1.066261 1.324548 -1.271477 39 1 0 -2.720495 0.165078 -2.524961 40 1 0 -5.974078 -1.376399 0.876669 41 1 0 -5.109014 -0.192886 -3.166127 42 1 0 -3.775638 1.895148 2.343551 43 1 0 3.091092 -1.043118 3.214153 44 1 0 -3.181904 4.399113 -0.931643 45 1 0 5.082756 -0.633523 2.330522 46 1 0 3.234957 -0.444452 -1.544840 47 1 0 7.259036 -0.095756 1.330646 48 1 0 5.430151 0.095331 -2.562481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425847 0.000000 3 F 8.750361 4.687567 0.000000 4 O 4.498235 4.261873 6.304469 0.000000 5 N 4.902077 3.430421 6.053340 2.984161 0.000000 6 N 2.573571 5.378214 8.720144 3.122062 4.943128 7 N 5.807536 4.570391 6.337511 2.857422 1.361130 8 N 6.989306 4.578466 5.846985 4.802925 2.196798 9 N 9.349588 12.928368 15.820011 9.613378 11.430297 10 C 3.770529 2.879713 5.669218 1.412285 2.465316 11 C 2.836962 3.117836 6.378686 2.386317 3.823675 12 C 3.505232 2.913539 6.370261 2.406889 1.449148 13 C 4.964979 2.371716 4.139986 2.421711 2.836527 14 C 3.987504 4.108003 6.373622 2.817378 5.004559 15 C 1.755560 4.172495 7.842253 2.980099 4.315765 16 C 5.209010 1.356882 3.592957 3.735977 3.318113 17 C 6.204820 3.617627 3.615140 2.755176 3.616356 18 C 2.542981 6.288110 9.971248 4.342579 5.732443 19 C 6.531931 2.340425 2.347580 4.869993 4.344038 20 C 7.368430 4.114547 2.357955 4.143580 4.578206 21 C 5.767343 3.452933 5.740977 4.211920 1.345479 22 C 1.710314 6.011753 10.141408 5.030901 5.802347 23 C 7.481049 3.594840 1.344390 4.997641 4.858635 24 C 3.975485 7.675798 11.131547 5.173335 6.774333 25 C 6.933979 5.072422 6.178947 4.065361 2.089955 26 C 4.688117 8.737728 12.422007 6.499255 7.815683 27 C 4.984784 8.150783 11.103558 4.993018 7.029587 28 C 6.063082 10.027304 13.535650 7.453420 8.903498 29 C 6.297544 9.518529 12.331004 6.177557 8.219452 30 C 6.763877 10.387424 13.502815 7.322295 9.092338 31 C 8.182680 11.779739 14.764118 8.559276 10.361052 32 H 2.792035 2.377088 6.103505 3.303141 4.046281 33 H 3.168754 3.895454 7.416793 2.547108 2.078703 34 H 3.166303 2.315789 6.426799 3.354856 2.058496 35 H 4.442221 4.954273 6.901108 2.519053 5.198770 36 H 4.845376 3.906399 5.433802 3.123654 5.126181 37 H 3.963471 4.641798 7.073986 3.840213 5.919139 38 H 5.098172 4.562262 6.329796 0.974046 2.527455 39 H 6.399685 4.495231 4.500283 2.338893 3.873001 40 H 6.951973 2.578803 2.611557 5.840741 5.022714 41 H 8.321389 5.197973 2.599370 4.766035 5.395575 42 H 5.641829 3.020981 5.774761 4.860496 2.130857 43 H 2.444047 6.815558 11.098856 6.059330 6.589102 44 H 7.886277 6.074369 6.608701 4.668534 3.130977 45 H 4.405538 8.673128 12.637105 6.941848 7.935047 46 H 4.927078 7.562028 10.199076 4.141767 6.471041 47 H 6.756547 10.866978 14.518627 8.467346 9.754246 48 H 7.127002 10.022919 12.471362 6.391709 8.623742 6 7 8 9 10 6 N 0.000000 7 N 5.279060 0.000000 8 N 7.123141 2.269248 0.000000 9 N 7.619827 11.138537 13.277907 0.000000 10 C 3.258815 2.980414 4.407344 10.467635 0.000000 11 C 2.490064 4.475869 5.840937 10.057565 1.558013 12 C 3.660898 2.432086 3.609167 10.603291 1.545889 13 C 4.680021 3.327103 4.143981 11.882455 1.529314 14 C 2.977496 5.404680 6.882314 10.044603 2.541352 15 C 1.301452 4.943574 6.491898 8.878222 2.539285 16 C 5.546921 4.142043 4.270615 12.989947 2.566169 17 C 5.485392 3.622644 4.470709 12.253485 2.548388 18 C 1.377960 6.116658 7.904494 6.863540 4.428564 19 C 6.871827 5.027166 4.714392 14.276924 3.858460 20 C 6.820719 4.595588 4.896698 13.597190 3.841457 21 C 6.176289 2.211021 1.325491 12.720669 3.517993 22 C 2.318948 6.446330 7.936658 7.765755 4.748673 23 C 7.395845 5.192086 4.991464 14.527971 4.324842 24 C 2.452428 6.935462 8.885747 5.399864 5.566929 25 C 6.591094 1.327867 1.355592 12.326574 4.070818 26 C 3.742343 8.022181 9.886545 4.836148 6.817578 27 C 2.837038 6.944713 9.068126 4.835674 5.707690 28 C 4.878720 8.961132 10.916217 3.516044 7.943224 29 C 4.221520 8.006678 10.178016 3.513967 7.009509 30 C 5.078735 8.961519 11.057860 2.592895 8.035077 31 C 6.468885 10.132805 12.258770 1.169485 9.360219 32 H 3.324480 4.945516 5.923919 10.938012 2.137774 33 H 3.110526 2.721841 4.222065 9.651236 2.162085 34 H 4.069328 3.309283 3.923718 11.200437 2.201714 35 H 2.753421 5.342557 7.084975 9.274284 2.815991 36 H 4.024518 5.497014 6.762055 11.016506 2.759261 37 H 3.185005 6.414533 7.843810 10.020684 3.494236 38 H 3.845939 2.033529 4.125097 9.892461 1.933793 39 H 5.245180 3.547686 4.830533 11.544046 2.716465 40 H 7.612710 5.840502 5.217317 15.121975 4.719614 41 H 7.552580 5.190737 5.517393 13.993141 4.713269 42 H 6.481554 3.238564 2.155741 13.273954 3.905573 43 H 3.361998 7.264216 8.654895 7.725452 5.755433 44 H 7.318195 2.102247 2.148438 12.584972 4.911170 45 H 4.100597 8.297594 9.995692 5.639673 7.058563 46 H 2.460562 6.313428 8.480539 5.654066 4.980328 47 H 5.844470 9.850134 11.738811 3.498496 8.900047 48 H 4.853312 8.264276 10.496490 3.494572 7.379178 11 12 13 14 15 11 C 0.000000 12 C 2.545152 0.000000 13 C 2.525394 2.525948 0.000000 14 C 1.524845 3.897139 3.047209 0.000000 15 C 1.501446 2.900658 3.863448 2.487859 0.000000 16 C 3.173101 3.077501 1.395166 3.817426 4.501014 17 C 3.564040 3.644731 1.396513 3.595421 4.896906 18 C 3.667853 4.466363 5.896902 4.266750 2.218562 19 C 4.454497 4.379868 2.452248 4.839355 5.841082 20 C 4.743569 4.802263 2.441045 4.656921 6.157103 21 C 4.803691 2.532564 3.414976 5.988946 5.411988 22 C 3.907255 4.487375 6.150686 4.791438 2.435259 23 C 5.078293 5.071919 2.795603 5.165360 6.528508 24 C 4.932327 5.641518 7.049474 5.295965 3.579805 25 C 5.599605 3.473464 4.021656 6.506109 6.180140 26 C 6.159940 6.707575 8.318662 6.603750 4.721738 27 C 5.226759 6.022713 7.120265 5.295059 4.131326 28 C 7.355540 7.880839 9.441322 7.665879 5.972108 29 C 6.590431 7.304762 8.399664 6.566586 5.515608 30 C 7.549131 8.151452 9.485929 7.657896 6.312755 31 C 8.920541 9.488369 10.790777 8.954453 7.719036 32 H 1.095827 2.801184 2.646037 2.150565 2.109895 33 H 2.850705 1.093769 3.456284 4.185881 2.640845 34 H 2.734050 1.090762 2.890442 4.204423 3.058786 35 H 2.162230 4.182846 3.501769 1.090975 2.749033 36 H 2.167767 4.227537 2.671372 1.093041 3.441633 37 H 2.163315 4.700491 3.999707 1.092194 2.729186 38 H 3.221653 2.434070 2.692793 3.768413 3.740752 39 H 3.747947 3.890702 2.131798 3.601028 4.912475 40 H 5.170380 5.056770 3.427895 5.624905 6.491436 41 H 5.624582 5.714371 3.426144 5.360314 7.009509 42 H 4.949928 2.867187 3.721805 6.213575 5.556431 43 H 4.942611 5.337358 7.143823 5.843329 3.495844 44 H 6.458783 4.456643 4.815882 7.234886 7.033536 45 H 6.337496 6.790452 8.549074 6.939192 4.842765 46 H 4.581708 5.504426 6.310882 4.494695 3.732701 47 H 8.292603 8.741441 10.408768 8.657417 6.865992 48 H 7.060392 7.803660 8.682565 6.871085 6.151873 16 17 18 19 20 16 C 0.000000 17 C 2.371350 0.000000 18 C 6.655217 6.786986 0.000000 19 C 1.385139 2.785703 8.014053 0.000000 20 C 2.757895 1.391195 8.127171 2.427338 0.000000 21 C 3.417904 4.130649 6.924092 4.129231 4.745724 22 C 6.648392 7.241262 1.376736 8.010012 8.520793 23 C 2.366288 2.385746 8.641359 1.387258 1.386551 24 C 7.939933 7.780400 1.463807 9.286406 9.148665 25 C 4.576779 4.126008 7.413018 5.166011 4.758231 26 C 9.129787 9.117146 2.503480 10.495506 10.486444 27 C 8.185987 7.612961 2.481936 9.474107 8.973074 28 C 10.340355 10.129042 3.772586 11.695538 11.507308 29 C 9.513827 8.792801 3.759142 10.784328 10.140457 30 C 10.521910 9.992233 4.270672 11.836006 11.358917 31 C 11.870568 11.216451 5.694071 13.169227 12.571445 32 H 2.769586 3.863835 4.307132 4.002429 4.837884 33 H 4.134078 4.465923 3.699416 5.457150 5.717711 34 H 2.948737 4.194201 4.731662 4.232544 5.195524 35 H 4.534815 3.781004 4.085228 5.552041 4.936371 36 H 3.343466 2.972275 5.334305 4.128408 3.818537 37 H 4.551219 4.602304 4.284800 5.516947 5.555827 38 H 3.975544 2.851969 4.934083 5.022366 4.164605 39 H 3.353094 1.084766 6.562123 3.870433 2.148213 40 H 2.153559 3.868381 8.678825 1.082733 3.412923 41 H 3.841441 2.165355 8.885809 3.402207 1.083638 42 H 3.329423 4.628723 7.161931 3.972239 5.130615 43 H 7.561083 8.272198 2.221444 8.914570 9.540512 44 H 5.457193 4.654554 8.145837 5.922197 5.170472 45 H 9.219626 9.476853 2.733772 10.593971 10.826085 46 H 7.451733 6.685749 2.674155 8.688787 8.026244 47 H 11.256741 11.144674 4.647740 12.623385 12.524144 48 H 9.880053 8.908773 4.628638 11.091766 10.216782 21 22 23 24 25 21 C 0.000000 22 C 6.831038 0.000000 23 C 4.722209 8.831022 0.000000 24 C 8.025024 2.531889 9.800327 0.000000 25 C 2.087916 7.664534 5.222762 8.237654 0.000000 26 C 9.009081 3.010574 11.086415 1.404560 9.287202 27 C 8.349631 3.777476 9.794991 1.403887 8.246603 28 C 10.128720 4.393274 12.202351 2.426471 10.211906 29 C 9.544930 4.954182 11.036636 2.426732 9.271481 30 C 10.380595 5.210297 12.188600 2.806970 10.212075 31 C 11.652192 6.609320 13.461899 4.230380 11.348706 32 H 4.776529 4.220077 4.866085 5.680321 5.930861 33 H 3.258915 3.776905 6.105218 4.771677 3.894389 34 H 2.649314 4.441278 5.182787 6.041378 4.135156 35 H 6.315918 4.899627 5.689410 4.867854 6.504677 36 H 5.957060 5.809234 4.299820 6.364278 6.449467 37 H 6.871423 4.713162 5.934784 5.296294 7.531250 38 H 3.741568 5.587019 5.063859 5.678740 3.226171 39 H 4.610854 7.206240 3.373176 7.388213 4.180697 40 H 4.599655 8.528545 2.162891 10.012599 5.879801 41 H 5.566782 9.386163 2.144986 9.809126 5.248968 42 H 1.081364 6.874064 4.824941 8.371456 3.148844 43 H 7.542457 1.080737 9.798560 2.938075 8.438401 44 H 3.132502 8.506229 5.767362 8.844634 1.081019 45 H 9.040076 2.703648 11.305672 2.164235 9.528484 46 H 7.808455 4.050521 8.910553 2.147950 7.615037 47 H 10.938498 5.049886 13.181729 3.409783 11.074678 48 H 9.963781 5.899331 11.212475 3.410339 9.494538 26 27 28 29 30 26 C 0.000000 27 C 2.414648 0.000000 28 C 1.383455 2.788966 0.000000 29 C 2.788872 1.384670 2.427867 0.000000 30 C 2.413517 2.413591 1.404812 1.403633 0.000000 31 C 3.714659 3.715244 2.451268 2.450702 1.423411 32 H 6.799409 6.140742 8.067683 7.518876 8.391071 33 H 5.770377 5.209121 6.912718 6.450245 7.216079 34 H 7.001690 6.618149 8.262491 7.939524 8.686587 35 H 6.238752 4.607247 7.168417 5.796845 6.987020 36 H 7.685490 6.294725 8.734260 7.533318 8.675630 37 H 6.511828 5.396355 7.578350 6.639684 7.641769 38 H 6.945927 5.466614 7.845369 6.565223 7.686223 39 H 8.753922 7.046079 9.659721 8.136033 9.392148 40 H 11.164806 10.303705 12.411757 11.640059 12.638609 41 H 11.173929 9.499720 12.120866 10.589386 11.862439 42 H 9.295618 8.839786 10.490785 10.088150 10.860945 43 H 2.894307 4.317597 4.227301 5.310283 5.280897 44 H 9.895294 8.719883 10.721471 9.642229 10.611846 45 H 1.085502 3.404159 2.130889 3.874321 3.391329 46 H 3.394085 1.084512 3.873411 2.146112 3.399760 47 H 2.146127 3.873693 1.084737 3.410271 2.159576 48 H 3.873745 2.147733 3.410322 1.084885 2.158200 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.541566 3.309228 0.000000 34 H 10.061752 2.564823 1.776824 0.000000 35 H 8.220855 3.060300 4.288236 4.716144 0.000000 36 H 9.945806 2.495775 4.740338 4.511549 1.773097 37 H 8.933447 2.486539 4.910898 4.842771 1.770644 38 H 8.872061 4.030866 2.564617 3.493590 3.464362 39 H 10.549648 4.315914 4.500166 4.648354 3.462378 40 H 13.997342 4.534060 6.138151 4.703810 6.433705 41 H 13.012109 5.814307 6.565740 6.197810 5.490298 42 H 12.176591 4.685438 3.652162 2.544201 6.701389 43 H 6.608443 5.156633 4.582373 5.194712 5.965354 44 H 11.665483 6.872448 4.783182 5.187224 7.117488 45 H 4.580078 6.825808 5.866307 6.924689 6.732796 46 H 4.593920 5.578601 4.815804 6.190918 3.693582 47 H 2.674312 8.943882 7.750407 9.058342 8.206029 48 H 2.673227 8.051635 7.007596 8.530716 5.984043 36 37 38 39 40 36 H 0.000000 37 H 1.771034 0.000000 38 H 3.968829 4.804492 0.000000 39 H 3.127493 4.656590 2.377411 0.000000 40 H 4.939855 6.178196 5.999692 4.953084 0.000000 41 H 4.487797 6.253531 4.715522 2.498851 4.300377 42 H 6.169659 6.987664 4.553541 5.273413 4.205698 43 H 6.856181 5.696549 6.558224 8.256616 9.367615 44 H 7.141224 8.292280 3.747583 4.547374 6.665040 45 H 8.021575 6.788828 7.390456 9.225193 11.176722 46 H 5.428928 4.713881 4.658816 6.066265 9.567579 47 H 9.735692 8.525034 8.837357 10.701625 13.302686 48 H 7.755341 7.001274 6.736545 8.151030 12.002090 41 42 43 44 45 41 H 0.000000 42 H 6.041053 0.000000 43 H 10.424615 7.519530 0.000000 44 H 5.458308 4.165244 9.282024 0.000000 45 H 11.587902 9.212246 2.217047 10.211451 0.000000 46 H 8.503747 8.351153 4.798657 8.063017 4.297503 47 H 13.160511 11.258494 4.670851 11.590299 2.454616 48 H 10.560372 10.585605 6.335358 9.764715 4.959172 46 47 48 46 H 0.000000 47 H 4.958147 0.000000 48 H 2.479079 4.305551 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931386 0.0606344 0.0594048 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7781048098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000389 -0.000125 0.000554 Rot= 1.000000 0.000041 -0.000009 0.000048 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 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2450 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2386 1052. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28987560 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 -0.000004352 -0.000015249 0.000045645 2 9 -0.000025538 0.000003764 0.000077864 3 9 0.000122685 0.000024719 0.000033316 4 8 -0.000010116 0.000060697 0.000062995 5 7 0.000107055 -0.000044973 -0.000046196 6 7 -0.000092414 -0.000003935 0.000046256 7 7 0.000035920 -0.000011915 -0.000008235 8 7 0.000092096 -0.000089792 0.000034611 9 7 0.000029037 -0.000003760 0.000060505 10 6 0.000017033 0.000102439 -0.000055772 11 6 0.000033222 -0.000103217 0.000023364 12 6 -0.000045053 0.000061936 0.000054610 13 6 -0.000040133 -0.000035138 0.000017974 14 6 -0.000010850 -0.000056440 -0.000051111 15 6 0.000006649 0.000021402 -0.000061891 16 6 -0.000091623 -0.000017915 -0.000106049 17 6 -0.000084879 0.000007357 -0.000095825 18 6 -0.000020985 -0.000025585 0.000043753 19 6 0.000105954 0.000006280 0.000088130 20 6 0.000067071 0.000005336 0.000018735 21 6 -0.000162810 0.000045881 0.000085364 22 6 0.000056245 0.000016924 -0.000029733 23 6 -0.000178817 -0.000021125 -0.000089449 24 6 0.000053373 -0.000005477 0.000066539 25 6 -0.000016141 0.000044093 -0.000042607 26 6 0.000041807 0.000020483 0.000042356 27 6 0.000061981 0.000009904 -0.000191078 28 6 -0.000035394 -0.000026571 0.000083736 29 6 -0.000059486 -0.000006152 -0.000002926 30 6 0.000037456 0.000004798 0.000022430 31 6 -0.000112716 0.000001160 -0.000102668 32 1 0.000019622 0.000028407 -0.000019699 33 1 0.000002380 0.000001924 -0.000002992 34 1 0.000039921 0.000020665 -0.000017028 35 1 0.000011327 0.000012764 0.000004195 36 1 0.000022691 0.000002666 0.000010139 37 1 -0.000008082 0.000017211 -0.000006630 38 1 -0.000011632 -0.000024027 0.000003414 39 1 0.000012064 0.000012660 0.000030422 40 1 -0.000019702 -0.000003701 -0.000001975 41 1 -0.000017056 0.000001831 -0.000017541 42 1 0.000017086 -0.000037727 -0.000010641 43 1 0.000016883 -0.000024268 0.000000081 44 1 0.000010456 -0.000005752 0.000002237 45 1 -0.000003030 0.000017217 -0.000001823 46 1 0.000035646 0.000010065 0.000009438 47 1 0.000000519 -0.000004061 0.000022514 48 1 -0.000005367 0.000004196 -0.000028757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191078 RMS 0.000051627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156570 RMS 0.000034377 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= -2.47D-06 DEPred=-2.51D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2194D-02 Trust test= 9.84D-01 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00297 0.00348 0.00473 0.00660 0.00885 Eigenvalues --- 0.00968 0.01087 0.01286 0.01497 0.01613 Eigenvalues --- 0.01679 0.01706 0.01759 0.01801 0.01947 Eigenvalues --- 0.02040 0.02044 0.02120 0.02127 0.02144 Eigenvalues --- 0.02165 0.02170 0.02173 0.02190 0.02206 Eigenvalues --- 0.02213 0.02221 0.02232 0.02248 0.02259 Eigenvalues --- 0.02262 0.02273 0.02360 0.02458 0.02490 Eigenvalues --- 0.02549 0.02816 0.03531 0.03913 0.04961 Eigenvalues --- 0.05006 0.05416 0.05558 0.05643 0.05680 Eigenvalues --- 0.05947 0.06684 0.07378 0.09292 0.12769 Eigenvalues --- 0.14909 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16018 0.16137 0.16163 0.16945 Eigenvalues --- 0.17367 0.18850 0.19681 0.21952 0.22278 Eigenvalues --- 0.22389 0.22719 0.23316 0.23553 0.23771 Eigenvalues --- 0.24205 0.24470 0.24739 0.24879 0.24947 Eigenvalues --- 0.24999 0.25000 0.25174 0.25453 0.27129 Eigenvalues --- 0.27702 0.27983 0.28500 0.29255 0.29481 Eigenvalues --- 0.30296 0.32319 0.33068 0.33228 0.34312 Eigenvalues --- 0.34333 0.34517 0.34581 0.34837 0.35215 Eigenvalues --- 0.35325 0.35377 0.35385 0.35469 0.35525 Eigenvalues --- 0.35614 0.35683 0.35810 0.35904 0.36133 Eigenvalues --- 0.36534 0.39450 0.41411 0.41914 0.42217 Eigenvalues --- 0.42901 0.42992 0.44594 0.45072 0.46002 Eigenvalues --- 0.46545 0.46696 0.46939 0.47059 0.47495 Eigenvalues --- 0.47732 0.48097 0.48451 0.50315 0.51101 Eigenvalues --- 0.52344 0.52951 0.54684 0.55838 0.59046 Eigenvalues --- 0.61534 0.64266 1.22178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.24719914D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17220 -0.38880 -0.47476 -0.30419 0.04164 RFO-DIIS coefs: -0.02371 -0.02238 Iteration 1 RMS(Cart)= 0.00808262 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31753 0.00005 -0.00087 0.00044 -0.00043 3.31710 R2 3.23202 0.00004 0.00023 0.00012 0.00036 3.23238 R3 2.56414 0.00007 -0.00020 0.00023 0.00003 2.56417 R4 2.54053 -0.00013 0.00022 -0.00036 -0.00014 2.54039 R5 2.66883 -0.00005 0.00048 -0.00034 0.00014 2.66897 R6 1.84068 -0.00002 0.00003 -0.00006 -0.00003 1.84065 R7 2.57216 0.00001 0.00022 -0.00009 0.00013 2.57230 R8 2.73849 -0.00012 0.00025 -0.00045 -0.00020 2.73829 R9 2.54259 0.00006 -0.00036 0.00027 -0.00009 2.54250 R10 2.45939 -0.00005 0.00009 -0.00016 -0.00008 2.45931 R11 2.60397 0.00004 -0.00026 0.00008 -0.00018 2.60379 R12 2.50930 0.00000 0.00003 0.00002 0.00005 2.50935 R13 2.50481 -0.00007 0.00017 -0.00027 -0.00010 2.50472 R14 2.56170 0.00004 -0.00016 0.00007 -0.00008 2.56162 R15 2.21001 0.00000 -0.00013 0.00001 -0.00012 2.20989 R16 2.94422 0.00012 -0.00037 0.00050 0.00014 2.94435 R17 2.92131 0.00002 -0.00004 0.00007 0.00003 2.92134 R18 2.88998 0.00016 -0.00053 0.00075 0.00023 2.89021 R19 2.88154 0.00004 -0.00005 0.00016 0.00011 2.88165 R20 2.83732 0.00002 0.00014 -0.00002 0.00013 2.83745 R21 2.07081 -0.00004 0.00032 -0.00012 0.00020 2.07101 R22 2.06692 0.00000 0.00000 0.00003 0.00003 2.06695 R23 2.06124 -0.00004 0.00020 -0.00020 0.00001 2.06125 R24 2.63648 0.00006 0.00002 0.00016 0.00018 2.63666 R25 2.63903 0.00007 -0.00044 0.00025 -0.00018 2.63884 R26 2.06164 0.00001 -0.00015 0.00006 -0.00010 2.06155 R27 2.06555 -0.00003 0.00009 -0.00011 -0.00002 2.06553 R28 2.06395 -0.00002 0.00006 -0.00006 -0.00001 2.06394 R29 2.61753 -0.00006 0.00006 -0.00014 -0.00008 2.61745 R30 2.62898 -0.00003 0.00022 -0.00012 0.00010 2.62907 R31 2.04991 -0.00001 0.00006 -0.00003 0.00003 2.04994 R32 2.60165 -0.00003 0.00007 -0.00008 -0.00001 2.60165 R33 2.76619 0.00005 0.00003 0.00014 0.00017 2.76637 R34 2.62154 0.00006 -0.00004 0.00013 0.00009 2.62163 R35 2.04607 0.00001 -0.00003 0.00005 0.00002 2.04609 R36 2.62020 0.00001 -0.00019 0.00006 -0.00013 2.62007 R37 2.04778 0.00002 -0.00007 0.00007 0.00001 2.04779 R38 2.04348 -0.00000 0.00016 -0.00004 0.00012 2.04361 R39 2.04230 0.00001 -0.00000 0.00003 0.00003 2.04233 R40 2.65423 0.00002 -0.00016 0.00004 -0.00011 2.65412 R41 2.65296 0.00015 -0.00026 0.00037 0.00011 2.65308 R42 2.04283 -0.00000 0.00013 -0.00006 0.00008 2.04291 R43 2.61435 -0.00007 -0.00001 -0.00014 -0.00015 2.61420 R44 2.05130 -0.00000 0.00018 -0.00003 0.00014 2.05144 R45 2.61665 -0.00009 0.00016 -0.00022 -0.00005 2.61659 R46 2.04943 -0.00004 0.00007 -0.00011 -0.00003 2.04940 R47 2.65471 0.00008 -0.00019 0.00020 0.00002 2.65473 R48 2.04986 0.00001 0.00007 0.00003 0.00010 2.04995 R49 2.65248 0.00002 -0.00014 0.00006 -0.00009 2.65240 R50 2.05014 0.00003 0.00003 0.00008 0.00011 2.05025 R51 2.68986 -0.00006 0.00031 -0.00017 0.00014 2.69000 A1 1.55803 0.00000 0.00018 -0.00006 0.00012 1.55814 A2 1.86441 -0.00002 0.00007 -0.00023 -0.00016 1.86424 A3 2.09143 -0.00002 0.00048 -0.00031 0.00017 2.09160 A4 1.91200 0.00005 -0.00011 0.00026 0.00015 1.91215 A5 2.26790 -0.00003 -0.00047 -0.00002 -0.00049 2.26741 A6 1.95052 0.00003 0.00007 0.00014 0.00021 1.95073 A7 1.78036 -0.00002 0.00046 -0.00033 0.00013 1.78049 A8 1.78527 0.00007 0.00061 -0.00002 0.00059 1.78586 A9 1.86416 0.00003 0.00042 -0.00005 0.00037 1.86453 A10 1.89931 -0.00004 0.00021 -0.00082 -0.00061 1.89870 A11 1.93318 -0.00001 0.00006 -0.00026 -0.00020 1.93298 A12 1.92276 -0.00002 0.00040 -0.00021 0.00019 1.92294 A13 1.91574 -0.00000 -0.00015 0.00022 0.00008 1.91582 A14 1.92768 0.00005 -0.00089 0.00106 0.00017 1.92785 A15 1.93802 0.00003 -0.00011 0.00024 0.00012 1.93815 A16 1.95791 -0.00000 0.00017 -0.00018 -0.00001 1.95790 A17 1.85024 -0.00002 0.00013 -0.00026 -0.00013 1.85011 A18 1.93007 -0.00002 0.00024 -0.00021 0.00002 1.93010 A19 1.90587 0.00001 -0.00027 0.00037 0.00010 1.90596 A20 1.87845 0.00001 -0.00017 0.00005 -0.00011 1.87834 A21 1.93310 -0.00006 -0.00002 -0.00035 -0.00037 1.93273 A22 1.89993 0.00001 0.00051 -0.00027 0.00024 1.90017 A23 1.87523 0.00003 -0.00060 0.00051 -0.00009 1.87513 A24 1.89851 0.00002 0.00036 -0.00023 0.00013 1.89864 A25 1.95627 0.00002 -0.00043 0.00047 0.00004 1.95631 A26 1.89983 -0.00002 0.00021 -0.00014 0.00007 1.89990 A27 2.14001 0.00008 -0.00076 0.00081 0.00006 2.14006 A28 2.11329 -0.00004 0.00040 -0.00052 -0.00012 2.11317 A29 2.02983 -0.00004 0.00035 -0.00029 0.00007 2.02990 A30 1.92688 -0.00002 -0.00023 -0.00016 -0.00039 1.92649 A31 1.93241 0.00000 -0.00005 0.00007 0.00002 1.93243 A32 1.92711 -0.00000 0.00020 -0.00004 0.00016 1.92727 A33 1.89463 0.00001 0.00002 0.00012 0.00014 1.89477 A34 1.89186 0.00001 0.00001 0.00001 0.00002 1.89188 A35 1.88986 -0.00000 0.00005 0.00002 0.00007 1.88992 A36 1.98702 -0.00003 0.00002 -0.00011 -0.00009 1.98693 A37 2.11116 0.00006 0.00038 0.00018 0.00056 2.11171 A38 2.18501 -0.00003 -0.00040 -0.00007 -0.00047 2.18454 A39 2.07750 0.00004 -0.00021 0.00035 0.00014 2.07764 A40 2.04542 -0.00006 0.00049 -0.00048 0.00001 2.04543 A41 2.16020 0.00002 -0.00028 0.00013 -0.00016 2.16005 A42 2.13354 0.00002 -0.00014 0.00017 0.00002 2.13357 A43 2.05770 -0.00004 0.00014 -0.00039 -0.00026 2.05744 A44 2.09193 0.00002 0.00001 0.00023 0.00023 2.09216 A45 2.00128 -0.00000 -0.00001 -0.00002 -0.00003 2.00125 A46 2.08180 0.00007 -0.00016 0.00024 0.00008 2.08187 A47 2.20011 -0.00006 0.00017 -0.00022 -0.00005 2.20006 A48 2.04539 0.00001 0.00001 0.00010 0.00011 2.04550 A49 2.11265 0.00001 0.00000 0.00007 0.00008 2.11272 A50 2.12514 -0.00002 -0.00001 -0.00017 -0.00018 2.12496 A51 2.06615 0.00000 -0.00006 0.00004 -0.00002 2.06613 A52 2.12201 0.00001 -0.00007 0.00012 0.00005 2.12205 A53 2.09503 -0.00001 0.00013 -0.00016 -0.00003 2.09500 A54 1.93145 -0.00007 -0.00025 -0.00016 -0.00042 1.93103 A55 2.13697 -0.00000 0.00032 -0.00018 0.00014 2.13711 A56 2.21471 0.00007 -0.00005 0.00034 0.00029 2.21499 A57 1.92790 -0.00001 -0.00026 0.00005 -0.00022 1.92768 A58 2.10436 0.00001 0.00012 0.00005 0.00017 2.10453 A59 2.25091 -0.00000 0.00014 -0.00010 0.00003 2.25094 A60 2.06804 0.00000 -0.00017 0.00008 -0.00009 2.06795 A61 2.08389 0.00001 0.00005 0.00007 0.00012 2.08401 A62 2.13125 -0.00001 0.00012 -0.00015 -0.00003 2.13122 A63 2.12154 -0.00009 0.00020 -0.00036 -0.00016 2.12138 A64 2.09197 0.00006 -0.00002 0.00018 0.00016 2.09213 A65 2.06968 0.00003 -0.00018 0.00018 -0.00000 2.06968 A66 2.01547 -0.00003 -0.00072 0.00024 -0.00048 2.01499 A67 2.11551 -0.00000 0.00041 -0.00020 0.00021 2.11571 A68 2.15218 0.00003 0.00031 -0.00004 0.00027 2.15245 A69 2.11168 -0.00002 0.00010 -0.00011 -0.00000 2.11168 A70 2.09749 0.00001 -0.00007 0.00004 -0.00004 2.09745 A71 2.07402 0.00001 -0.00003 0.00007 0.00004 2.07406 A72 2.11138 -0.00002 -0.00004 -0.00008 -0.00012 2.11126 A73 2.07332 0.00002 -0.00005 0.00007 0.00002 2.07334 A74 2.09849 -0.00001 0.00009 0.00002 0.00011 2.09859 A75 2.09265 -0.00002 0.00026 -0.00011 0.00015 2.09280 A76 2.10001 -0.00001 0.00001 -0.00004 -0.00003 2.09998 A77 2.09052 0.00003 -0.00027 0.00015 -0.00012 2.09041 A78 2.09272 -0.00003 0.00034 -0.00015 0.00020 2.09292 A79 2.10066 0.00001 -0.00008 0.00004 -0.00005 2.10061 A80 2.08981 0.00002 -0.00026 0.00011 -0.00015 2.08966 A81 2.08826 0.00005 -0.00048 0.00027 -0.00021 2.08805 A82 2.09714 0.00000 0.00023 -0.00002 0.00021 2.09735 A83 2.09778 -0.00006 0.00025 -0.00025 0.00000 2.09779 A84 3.14375 -0.00014 0.00286 -0.00909 -0.00622 3.13753 A85 3.14192 0.00001 -0.00025 0.00048 0.00023 3.14215 D1 0.00737 0.00001 -0.00011 0.00042 0.00031 0.00768 D2 -3.13071 0.00000 0.00015 -0.00006 0.00010 -3.13062 D3 -0.00658 -0.00001 0.00036 -0.00056 -0.00020 -0.00677 D4 3.14140 0.00001 0.00085 0.00035 0.00120 -3.14059 D5 -2.87861 0.00000 -0.00374 0.00070 -0.00304 -2.88164 D6 -0.80323 -0.00003 -0.00292 -0.00002 -0.00293 -0.80617 D7 1.31905 -0.00000 -0.00385 0.00061 -0.00324 1.31581 D8 3.00781 -0.00001 -0.00035 0.00003 -0.00032 3.00750 D9 0.01513 0.00000 0.00034 0.00050 0.00084 0.01597 D10 -1.03191 -0.00000 0.00064 -0.00046 0.00019 -1.03173 D11 1.05467 -0.00001 0.00139 -0.00112 0.00027 1.05494 D12 3.10936 -0.00001 0.00158 -0.00115 0.00042 3.10978 D13 1.92631 -0.00001 -0.00014 -0.00102 -0.00116 1.92515 D14 -2.27029 -0.00002 0.00060 -0.00168 -0.00108 -2.27137 D15 -0.21560 -0.00002 0.00079 -0.00171 -0.00093 -0.21653 D16 -0.02179 -0.00001 -0.00029 -0.00064 -0.00094 -0.02273 D17 3.13114 -0.00001 -0.00120 -0.00062 -0.00182 3.12932 D18 -2.99473 0.00000 0.00038 -0.00009 0.00029 -2.99444 D19 0.15821 -0.00001 -0.00053 -0.00006 -0.00059 0.15762 D20 -0.00589 -0.00000 -0.00018 -0.00016 -0.00034 -0.00623 D21 3.13201 0.00000 -0.00045 0.00035 -0.00010 3.13191 D22 0.00065 -0.00000 0.00047 -0.00029 0.00018 0.00084 D23 3.14026 -0.00000 -0.00044 -0.00009 -0.00053 3.13973 D24 -0.00417 -0.00000 -0.00028 -0.00022 -0.00050 -0.00467 D25 3.12896 -0.00000 -0.00031 -0.00010 -0.00041 3.12855 D26 0.01771 0.00001 0.00012 0.00046 0.00058 0.01829 D27 -3.13585 0.00001 0.00108 0.00043 0.00151 -3.13434 D28 -0.00826 -0.00000 0.00011 -0.00015 -0.00003 -0.00829 D29 -3.14119 -0.00000 0.00014 -0.00027 -0.00013 -3.14131 D30 -0.95105 -0.00001 0.00078 -0.00006 0.00071 -0.95034 D31 1.21854 -0.00002 0.00112 -0.00029 0.00083 1.21937 D32 -3.01900 -0.00002 0.00109 -0.00048 0.00061 -3.01839 D33 -3.01112 0.00003 0.00007 0.00106 0.00113 -3.00999 D34 -0.84153 0.00002 0.00041 0.00083 0.00124 -0.84029 D35 1.20411 0.00002 0.00038 0.00064 0.00102 1.20513 D36 1.14571 -0.00001 0.00102 -0.00028 0.00074 1.14645 D37 -2.96789 -0.00002 0.00136 -0.00051 0.00085 -2.96704 D38 -0.92225 -0.00002 0.00133 -0.00070 0.00063 -0.92161 D39 1.27848 -0.00001 0.00141 -0.00096 0.00045 1.27893 D40 -0.80895 0.00000 0.00057 -0.00027 0.00030 -0.80865 D41 -2.91060 -0.00000 0.00034 -0.00024 0.00010 -2.91050 D42 -2.96642 -0.00001 0.00227 -0.00162 0.00065 -2.96577 D43 1.22933 0.00000 0.00143 -0.00093 0.00050 1.22983 D44 -0.87232 -0.00000 0.00120 -0.00090 0.00030 -0.87202 D45 -0.84715 -0.00000 0.00176 -0.00078 0.00098 -0.84617 D46 -2.93459 0.00001 0.00092 -0.00009 0.00083 -2.93375 D47 1.24695 0.00001 0.00069 -0.00006 0.00064 1.24758 D48 -3.05996 0.00003 0.00467 -0.00092 0.00375 -3.05621 D49 0.06985 0.00003 0.00392 -0.00038 0.00355 0.07339 D50 1.16898 0.00001 0.00420 -0.00084 0.00336 1.17234 D51 -1.98440 0.00000 0.00346 -0.00030 0.00316 -1.98124 D52 -0.95444 0.00001 0.00438 -0.00142 0.00297 -0.95147 D53 2.17537 0.00000 0.00364 -0.00087 0.00276 2.17813 D54 1.11679 0.00000 -0.00183 0.00041 -0.00142 1.11537 D55 -0.98184 0.00000 -0.00168 0.00033 -0.00135 -0.98319 D56 -3.07465 -0.00000 -0.00185 0.00030 -0.00155 -3.07620 D57 -1.06851 0.00000 -0.00214 0.00063 -0.00151 -1.07001 D58 3.11605 -0.00000 -0.00199 0.00054 -0.00144 3.11461 D59 1.02324 -0.00000 -0.00215 0.00051 -0.00164 1.02160 D60 -3.13233 0.00000 -0.00190 0.00046 -0.00145 -3.13378 D61 1.05222 -0.00000 -0.00175 0.00037 -0.00138 1.05084 D62 -1.04059 -0.00000 -0.00192 0.00034 -0.00158 -1.04216 D63 1.78244 -0.00002 -0.00412 -0.00032 -0.00444 1.77800 D64 -1.35522 -0.00002 -0.00383 -0.00086 -0.00469 -1.35990 D65 -2.32675 0.00000 -0.00397 -0.00030 -0.00427 -2.33102 D66 0.81878 -0.00001 -0.00368 -0.00084 -0.00452 0.81426 D67 -0.24627 0.00000 -0.00427 0.00007 -0.00421 -0.25047 D68 2.89926 -0.00000 -0.00398 -0.00047 -0.00445 2.89481 D69 -0.00210 0.00002 -0.00053 0.00069 0.00015 -0.00195 D70 3.12726 -0.00000 -0.00077 0.00039 -0.00038 3.12688 D71 -3.13244 0.00002 0.00018 0.00017 0.00035 -3.13209 D72 -0.00308 0.00000 -0.00005 -0.00013 -0.00018 -0.00326 D73 -3.12962 -0.00001 0.00061 -0.00060 0.00001 -3.12962 D74 0.01820 -0.00001 0.00089 -0.00079 0.00010 0.01830 D75 0.00090 -0.00001 -0.00010 -0.00009 -0.00018 0.00071 D76 -3.13447 -0.00001 0.00018 -0.00027 -0.00009 -3.13456 D77 3.13291 -0.00001 -0.00015 -0.00005 -0.00020 3.13271 D78 -0.00667 -0.00001 -0.00019 -0.00006 -0.00024 -0.00691 D79 0.00334 0.00000 0.00008 0.00024 0.00032 0.00366 D80 -3.13624 0.00001 0.00005 0.00023 0.00028 -3.13596 D81 0.00083 0.00001 0.00022 0.00017 0.00039 0.00122 D82 -3.14049 0.00000 -0.00012 0.00007 -0.00005 -3.14053 D83 3.13607 0.00001 -0.00006 0.00036 0.00029 3.13637 D84 -0.00524 0.00000 -0.00040 0.00026 -0.00014 -0.00539 D85 0.00490 0.00001 -0.00055 0.00061 0.00006 0.00496 D86 3.13943 -0.00001 -0.00109 -0.00040 -0.00149 3.13794 D87 -3.13455 0.00001 0.00043 0.00039 0.00082 -3.13373 D88 -0.00002 -0.00001 -0.00011 -0.00062 -0.00072 -0.00075 D89 -3.10668 -0.00004 -0.00705 -0.00201 -0.00907 -3.11574 D90 0.03436 -0.00004 -0.00696 -0.00204 -0.00900 0.02537 D91 0.03268 -0.00004 -0.00808 -0.00179 -0.00986 0.02282 D92 -3.10946 -0.00004 -0.00798 -0.00181 -0.00979 -3.11925 D93 3.14129 0.00000 0.00028 -0.00006 0.00022 3.14151 D94 -0.00141 -0.00001 0.00005 -0.00015 -0.00010 -0.00151 D95 -0.00233 -0.00000 0.00031 -0.00005 0.00027 -0.00206 D96 3.13815 -0.00001 0.00008 -0.00014 -0.00005 3.13809 D97 3.13990 -0.00001 -0.00043 -0.00014 -0.00057 3.13934 D98 -0.00057 0.00000 -0.00019 -0.00005 -0.00024 -0.00081 D99 -0.00196 -0.00000 -0.00010 -0.00004 -0.00014 -0.00210 D100 3.14075 0.00000 0.00014 0.00005 0.00019 3.14094 D101 -3.14118 -0.00000 -0.00031 -0.00017 -0.00048 3.14153 D102 0.00340 -0.00001 -0.00080 -0.00036 -0.00116 0.00223 D103 0.00096 -0.00000 -0.00040 -0.00015 -0.00055 0.00041 D104 -3.13765 -0.00001 -0.00089 -0.00034 -0.00123 -3.13888 D105 -3.14143 0.00000 0.00023 0.00017 0.00040 -3.14103 D106 0.00064 0.00000 0.00026 0.00008 0.00034 0.00099 D107 -0.00037 0.00000 0.00032 0.00014 0.00046 0.00009 D108 -3.14148 0.00000 0.00035 0.00006 0.00041 -3.14107 D109 -0.00090 0.00000 0.00020 0.00006 0.00026 -0.00063 D110 -3.14080 -0.00000 -0.00005 -0.00002 -0.00007 -3.14087 D111 3.13775 0.00001 0.00069 0.00025 0.00094 3.13869 D112 -0.00215 0.00001 0.00044 0.00016 0.00060 -0.00155 D113 -0.00026 -0.00000 -0.00005 -0.00005 -0.00010 -0.00036 D114 3.14158 -0.00000 -0.00011 -0.00010 -0.00021 3.14137 D115 3.14084 0.00000 -0.00008 0.00004 -0.00005 3.14080 D116 -0.00049 -0.00000 -0.00015 -0.00001 -0.00016 -0.00066 D117 0.00024 0.00000 0.00007 0.00004 0.00011 0.00035 D118 -3.14051 -0.00000 -0.00012 0.00002 -0.00010 -3.14060 D119 3.14015 0.00000 0.00033 0.00012 0.00044 3.14060 D120 -0.00060 0.00000 0.00014 0.00010 0.00024 -0.00036 D121 0.00033 -0.00000 -0.00015 -0.00004 -0.00019 0.00014 D122 3.14108 -0.00000 0.00004 -0.00003 0.00001 3.14110 D123 -3.14151 0.00000 -0.00009 0.00001 -0.00008 -3.14159 D124 -0.00076 0.00000 0.00010 0.00003 0.00013 -0.00063 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.052366 0.000006 NO RMS Displacement 0.008082 0.000004 NO Predicted change in Energy=-2.094489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761131 -1.443759 2.594527 2 9 0 -3.560029 -1.049522 1.720476 3 9 0 -6.948957 -0.998650 -1.517573 4 8 0 -0.809000 0.394408 -1.197061 5 7 0 -2.258787 1.998673 0.858531 6 7 0 1.601595 -1.022576 0.199128 7 7 0 -2.035304 2.786005 -0.229141 8 7 0 -3.935121 3.417712 0.838336 9 7 0 8.796073 0.587870 -1.732240 10 6 0 -1.524525 -0.147353 -0.106521 11 6 0 -0.841283 -1.500495 0.253780 12 6 0 -1.430624 0.831613 1.086221 13 6 0 -2.986383 -0.390545 -0.484664 14 6 0 -0.757321 -2.413210 -0.964924 15 6 0 0.517690 -1.305116 0.861695 16 6 0 -3.938851 -0.827379 0.436605 17 6 0 -3.440684 -0.168703 -1.786345 18 6 0 2.690681 -0.891582 1.032941 19 6 0 -5.271568 -1.038963 0.124216 20 6 0 -4.767624 -0.368535 -2.153580 21 6 0 -3.397495 2.380744 1.464791 22 6 0 2.417833 -1.082968 2.368725 23 6 0 -5.661214 -0.801436 -1.185890 24 6 0 3.999162 -0.575811 0.457470 25 6 0 -3.069847 3.617355 -0.185849 26 6 0 5.146486 -0.461828 1.259514 27 6 0 4.125327 -0.380276 -0.927058 28 6 0 6.377449 -0.163017 0.703477 29 6 0 5.352009 -0.081331 -1.495490 30 6 0 6.491304 0.030235 -0.683322 31 6 0 7.755453 0.336743 -1.261500 32 1 0 -1.479513 -1.968869 1.011639 33 1 0 -0.390796 1.152009 1.197876 34 1 0 -1.760588 0.373737 2.019624 35 1 0 -0.119003 -1.968229 -1.729554 36 1 0 -1.749278 -2.578943 -1.393024 37 1 0 -0.337747 -3.382531 -0.686978 38 1 0 -1.071469 1.329604 -1.269568 39 1 0 -2.719981 0.165057 -2.525227 40 1 0 -5.975036 -1.373918 0.876061 41 1 0 -5.108436 -0.193954 -3.167310 42 1 0 -3.778972 1.886156 2.347599 43 1 0 3.091009 -1.038912 3.213071 44 1 0 -3.191574 4.399283 -0.922370 45 1 0 5.078957 -0.610372 2.332758 46 1 0 3.241502 -0.467000 -1.549521 47 1 0 7.256723 -0.078224 1.333123 48 1 0 5.438227 0.067620 -2.566696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426264 0.000000 3 F 8.749454 4.687471 0.000000 4 O 4.496700 4.262055 6.304159 0.000000 5 N 4.897339 3.424569 6.052067 2.983455 0.000000 6 N 2.573269 5.381225 8.721214 3.125405 4.946242 7 N 5.803797 4.564763 6.334640 2.856646 1.361201 8 N 6.983759 4.568921 5.842754 4.801650 2.196401 9 N 9.349264 12.933505 15.826216 9.621916 11.441695 10 C 3.768362 2.880122 5.669237 1.412359 2.464932 11 C 2.837260 3.121883 6.379124 2.386762 3.823508 12 C 3.500871 2.911239 6.370369 2.406437 1.449043 13 C 4.963320 2.371911 4.139889 2.421705 2.835830 14 C 3.989388 4.114145 6.375167 2.817672 5.004408 15 C 1.755333 4.175000 7.842555 2.981101 4.315537 16 C 5.208299 1.356900 3.592894 3.735986 3.314695 17 C 6.202665 3.617717 3.615112 2.755015 3.617979 18 C 2.542954 6.290392 9.971921 4.344473 5.734215 19 C 6.531444 2.340411 2.347494 4.869789 4.340887 20 C 7.366666 4.114649 2.357915 4.143395 4.579383 21 C 5.761709 3.443620 5.738265 4.210854 1.345431 22 C 1.710503 6.013001 10.141360 5.030896 5.800687 23 C 7.480017 3.594926 1.344317 4.997415 4.857652 24 C 3.975575 7.678603 11.132875 5.176602 6.778697 25 C 6.929774 5.064986 6.174827 4.064648 2.090139 26 C 4.688048 8.738494 12.421761 6.498901 7.813637 27 C 4.985015 8.156103 11.107244 5.002061 7.043056 28 C 6.062953 10.028641 13.536043 7.454382 8.904017 29 C 6.297667 9.523877 12.335142 6.186551 8.233592 30 C 6.764011 10.391026 13.505377 7.327414 9.100338 31 C 8.182889 11.783634 14.767143 8.564889 10.370224 32 H 2.793164 2.382476 6.103528 3.303486 4.046245 33 H 3.164740 3.894084 7.416771 2.546483 2.078794 34 H 3.161151 2.313686 6.427627 3.354551 2.058338 35 H 4.443802 4.958567 6.901688 2.518273 5.197420 36 H 4.846789 3.913033 5.435945 3.124634 5.126760 37 H 3.966692 4.649932 7.076784 3.840252 5.919151 38 H 5.097175 4.559993 6.326701 0.974032 2.527090 39 H 6.396742 4.495206 4.500424 2.338478 3.876167 40 H 6.952262 2.578862 2.611290 5.840611 5.018484 41 H 8.319411 5.198077 2.599363 4.765837 5.397732 42 H 5.635765 3.009888 5.771522 4.859080 2.130949 43 H 2.444346 6.816469 11.098717 6.059186 6.587192 44 H 7.882485 6.067113 6.603778 4.668097 3.131234 45 H 4.405301 8.671783 12.635130 6.938100 7.926092 46 H 4.927417 7.569216 10.204368 4.156058 6.490873 47 H 6.756371 10.867179 14.518092 8.466469 9.751085 48 H 7.127252 10.029778 12.477176 6.403947 8.643215 6 7 8 9 10 6 N 0.000000 7 N 5.283535 0.000000 8 N 7.126007 2.268891 0.000000 9 N 7.621302 11.153916 13.292825 0.000000 10 C 3.260684 2.980020 4.406066 10.473693 0.000000 11 C 2.489788 4.475821 5.839717 10.059034 1.558085 12 C 3.663237 2.432173 3.608582 10.610772 1.545905 13 C 4.681515 3.325705 4.141648 11.888651 1.529433 14 C 2.975460 5.404299 6.881120 10.043037 2.541568 15 C 1.301412 4.944186 6.491008 8.879387 2.539389 16 C 5.548968 4.138025 4.264059 12.995581 2.566397 17 C 5.485962 3.623572 4.471665 12.260242 2.548320 18 C 1.377865 6.119839 7.906272 6.863732 4.429471 19 C 6.873591 5.022813 4.707229 14.282561 3.858568 20 C 6.821287 4.595668 4.896967 13.603901 3.841493 21 C 6.178623 2.211155 1.325440 12.732576 3.516861 22 C 2.318845 6.445796 7.934623 7.764764 4.748094 23 C 7.396998 5.189636 4.987795 14.534161 4.324936 24 C 2.452482 6.941759 8.890789 5.399939 5.568911 25 C 6.595418 1.327892 1.355548 12.343791 4.070299 26 C 3.742340 8.021385 9.884524 4.834454 6.816695 27 C 2.837264 6.961738 9.083620 4.837509 5.713874 28 C 4.878729 8.963310 10.917368 3.513729 7.943395 29 C 4.221762 8.024814 10.195137 3.516456 7.015718 30 C 5.079014 8.972379 11.068008 2.592903 8.038517 31 C 6.469246 10.145125 12.270746 1.169424 9.364097 32 H 3.323984 4.945429 5.922440 10.938623 2.137809 33 H 3.113830 2.722265 4.221957 9.659316 2.162206 34 H 4.070402 3.309298 3.922986 11.205599 2.201761 35 H 2.752186 5.340992 7.082738 9.274278 2.815195 36 H 4.023130 5.497190 6.761416 11.015816 2.760115 37 H 3.180506 6.414215 7.842894 10.014157 3.494532 38 H 3.851635 2.032872 4.123586 9.906191 1.933737 39 H 5.244865 3.551079 4.834241 11.551065 2.716037 40 H 7.614921 5.835059 5.207916 15.127376 4.719850 41 H 7.552750 5.192025 5.519601 14.000216 4.713281 42 H 6.482835 3.238780 2.155903 13.283915 3.903894 43 H 3.361914 7.263463 8.652593 7.723359 5.754799 44 H 7.323167 2.102425 2.148588 12.605016 4.910861 45 H 4.100528 8.289234 9.985608 5.637104 7.054816 46 H 2.460840 6.337990 8.502751 5.656801 4.989933 47 H 5.844503 9.848159 11.735577 3.494243 8.898745 48 H 4.853664 8.288995 10.520314 3.498873 7.387732 11 12 13 14 15 11 C 0.000000 12 C 2.545389 0.000000 13 C 2.525618 2.526210 0.000000 14 C 1.524905 3.897359 3.048039 0.000000 15 C 1.501513 2.900336 3.863633 2.487983 0.000000 16 C 3.175129 3.076598 1.395262 3.821162 4.502188 17 C 3.562677 3.645903 1.396415 3.593464 4.896149 18 C 3.667784 4.467370 5.897731 4.265623 2.218609 19 C 4.456145 4.379196 2.452193 4.842851 5.842108 20 C 4.742665 4.803357 2.441021 4.655763 6.156591 21 C 4.802581 2.532134 3.413126 5.987990 5.410911 22 C 3.907577 4.485650 6.150353 4.792114 2.435371 23 C 5.078688 5.072202 2.795580 5.166702 6.528795 24 C 4.932183 5.644355 7.051225 5.293710 3.579934 25 C 5.599299 3.473553 4.019890 6.505570 6.180493 26 C 6.159846 6.705326 8.318101 6.603859 4.721773 27 C 5.226517 6.032459 7.125464 5.289093 4.131586 28 C 7.355349 7.880469 9.441653 7.664977 5.972118 29 C 6.590207 7.314561 8.405127 6.560721 5.515850 30 C 7.549048 8.156619 9.489103 7.654560 6.313026 31 C 8.920503 9.494246 10.794418 8.950839 7.719382 32 H 1.095930 2.801901 2.645881 2.150767 2.109946 33 H 2.851321 1.093784 3.456514 4.186028 2.641179 34 H 2.734241 1.090765 2.891049 4.204895 3.057761 35 H 2.161961 4.181872 3.501530 1.090925 2.749485 36 H 2.167826 4.228485 2.672945 1.093031 3.441735 37 H 2.163478 4.700811 4.001023 1.092191 2.728702 38 H 3.222271 2.434488 2.691075 3.768309 3.742921 39 H 3.745190 3.892210 2.131562 3.596393 4.910719 40 H 5.172879 5.055711 3.427921 5.629734 6.493107 41 H 5.623122 5.715821 3.426126 5.357966 7.008627 42 H 4.948080 2.866683 3.719311 6.211902 5.554587 43 H 4.943013 5.335496 7.143411 5.844140 3.495969 44 H 6.458681 4.456865 4.814160 7.234463 7.034322 45 H 6.337484 6.782906 8.546105 6.941690 4.842711 46 H 4.581390 5.519266 6.318728 4.485540 3.733035 47 H 8.292498 8.738350 10.407840 8.657833 6.866008 48 H 7.060191 7.817199 8.690157 6.863308 6.152231 16 17 18 19 20 16 C 0.000000 17 C 2.371399 0.000000 18 C 6.656609 6.787088 0.000000 19 C 1.385096 2.785630 8.015293 0.000000 20 C 2.757981 1.391246 8.127350 2.427300 0.000000 21 C 3.412079 4.131759 6.925352 4.123553 4.746409 22 C 6.648748 7.240353 1.376733 8.010409 8.520121 23 C 2.366368 2.385719 8.642077 1.387307 1.386481 24 C 7.942025 7.781500 1.463899 9.288272 9.149704 25 C 4.571463 4.127146 7.416175 5.159943 4.758332 26 C 9.129850 9.116066 2.503398 10.495611 10.485585 27 C 8.190876 7.617588 2.482184 9.478433 8.977142 28 C 10.341114 10.128918 3.772480 11.696257 11.507288 29 C 9.518910 8.797935 3.759272 10.788925 10.145075 30 C 10.525107 9.995030 4.270836 11.838939 11.361521 31 C 11.874152 11.219822 5.694309 13.172549 12.574605 32 H 2.771643 3.862059 4.307148 4.003989 4.836461 33 H 4.133547 4.466730 3.701211 5.456652 5.718474 34 H 2.948467 4.195517 4.731636 4.232644 5.197006 35 H 4.537073 3.778239 4.084712 5.554182 4.934421 36 H 3.348097 2.970658 5.333454 4.132806 3.817691 37 H 4.556226 4.600600 4.281861 5.522041 5.555079 38 H 3.973095 2.850467 4.938521 5.019321 4.162538 39 H 3.353062 1.084783 6.561426 3.870376 2.148414 40 H 2.153573 3.868320 8.680548 1.082743 3.412823 41 H 3.841531 2.165432 8.885664 3.402175 1.083642 42 H 3.322759 4.628863 7.162441 3.965803 5.130465 43 H 7.561246 8.271302 2.221471 8.914803 9.539835 44 H 5.451901 4.655642 8.149688 5.915761 5.170290 45 H 9.217556 9.473455 2.733580 10.592201 10.823164 46 H 7.458689 6.693031 2.674469 8.694878 8.032477 47 H 11.256370 11.143329 4.647623 12.623096 12.523031 48 H 9.886882 8.916268 4.628873 11.097984 10.223517 21 22 23 24 25 21 C 0.000000 22 C 6.828794 0.000000 23 C 4.719831 8.830943 0.000000 24 C 8.029099 2.531937 9.801755 0.000000 25 C 2.088342 7.663780 5.219289 8.244233 0.000000 26 C 9.006773 3.010268 11.086105 1.404500 9.286385 27 C 8.362835 3.777763 9.799018 1.403947 8.264440 28 C 10.129158 4.392939 12.202734 2.426349 10.214378 29 C 9.559230 4.954272 11.041082 2.426676 9.291022 30 C 10.388822 5.210314 12.191307 2.807040 10.224017 31 C 11.661854 6.609409 13.465071 4.230524 11.362507 32 H 4.775263 4.220878 4.866072 5.680105 5.930349 33 H 3.259029 3.775500 6.105375 4.775488 3.894861 34 H 2.648656 4.438814 5.183748 6.042904 4.135133 35 H 6.313946 4.900521 5.689736 4.866331 6.503019 36 H 5.956695 5.809777 4.301823 6.362501 6.449440 37 H 6.870772 4.713654 5.937194 5.291146 7.530863 38 H 3.740590 5.588641 5.061037 5.685469 3.225177 39 H 4.613950 7.204545 3.373245 7.388657 4.184908 40 H 4.592146 8.529534 2.162837 10.014830 5.872016 41 H 5.568909 9.385241 2.144906 9.809851 5.250811 42 H 1.081430 6.871429 4.821984 8.374558 3.149327 43 H 7.539974 1.080753 9.798401 2.938119 8.437394 44 H 3.132960 8.505987 5.763336 8.852242 1.081060 45 H 9.030524 2.703002 11.303480 2.164222 9.519457 46 H 7.827643 4.050987 8.916414 2.148000 7.640333 47 H 10.935091 5.049439 13.181107 3.409702 11.072607 48 H 9.983657 5.899577 11.218711 3.410351 9.521364 26 27 28 29 30 26 C 0.000000 27 C 2.414645 0.000000 28 C 1.383378 2.788889 0.000000 29 C 2.788738 1.384641 2.427685 0.000000 30 C 2.413560 2.413665 1.404821 1.403588 0.000000 31 C 3.714826 3.715344 2.451487 2.450731 1.423485 32 H 6.799742 6.139740 8.067709 7.517858 8.390664 33 H 5.767994 5.220977 6.912515 6.461822 7.222228 34 H 6.998830 6.625366 8.261235 7.946833 8.690089 35 H 6.239322 4.602165 7.168146 5.791989 6.984599 36 H 7.685681 6.289852 8.733596 7.528401 8.672870 37 H 6.511233 5.384256 7.575784 6.627589 7.634326 38 H 6.947549 5.481577 7.849026 6.580489 7.695945 39 H 8.752060 7.050516 9.658955 8.141136 9.394603 40 H 11.165447 10.308050 12.412895 11.644611 12.641715 41 H 11.172822 9.503463 12.120623 10.593798 11.864840 42 H 9.293049 8.850877 10.490717 10.100254 10.867819 43 H 2.893855 4.317902 4.226812 5.310331 5.280811 44 H 9.895163 8.739635 10.724931 9.664221 10.625622 45 H 1.085577 3.404226 2.130906 3.874263 3.391436 46 H 3.394064 1.084495 3.873316 2.146136 3.399818 47 H 2.146082 3.873667 1.084789 3.410131 2.159556 48 H 3.873669 2.147727 3.410186 1.084944 2.158117 31 32 33 34 35 31 C 0.000000 32 H 9.786092 0.000000 33 H 8.548366 3.310570 0.000000 34 H 10.065892 2.565705 1.776882 0.000000 35 H 8.218213 3.060249 4.287144 4.715501 0.000000 36 H 9.942757 2.495469 4.741122 4.512717 1.773138 37 H 8.925411 2.487442 4.910962 4.843524 1.770611 38 H 8.882589 4.031170 2.565763 3.493902 3.463305 39 H 10.552782 4.312983 4.501186 4.649694 3.456747 40 H 14.000781 4.536747 6.137395 4.703574 6.437046 41 H 13.015121 5.812316 6.566780 6.199568 5.487225 42 H 12.184795 4.683323 3.652475 2.543393 6.698868 43 H 6.608422 5.157596 4.580841 5.192099 5.966350 44 H 11.681465 6.872037 4.783784 5.187298 7.115999 45 H 4.580321 6.826742 5.857656 6.917073 6.735349 46 H 4.593987 5.577019 4.833525 6.202140 3.684982 47 H 2.674509 8.944256 7.747019 9.054692 8.206914 48 H 2.673107 8.050273 7.023205 8.541135 5.977314 36 37 38 39 40 36 H 0.000000 37 H 1.771066 0.000000 38 H 3.968804 4.804371 0.000000 39 H 3.123089 4.651836 2.377066 0.000000 40 H 4.945490 6.185196 5.996476 4.953038 0.000000 41 H 4.485555 6.251283 4.713784 2.499175 4.300251 42 H 6.168389 6.986397 4.552386 5.275232 4.197166 43 H 6.856834 5.697306 6.559736 8.255011 9.368405 44 H 7.141244 8.291946 3.746774 4.551947 6.656715 45 H 8.023809 6.792964 7.387015 9.220886 11.175676 46 H 5.421501 4.696310 4.680585 6.073778 9.573428 47 H 9.736196 8.524977 8.838255 10.699564 13.302901 48 H 7.748678 6.985611 6.756573 8.158895 12.008046 41 42 43 44 45 41 H 0.000000 42 H 6.042230 0.000000 43 H 10.423728 7.516761 0.000000 44 H 5.460031 4.165758 9.281523 0.000000 45 H 11.584779 9.203031 2.215973 10.202655 0.000000 46 H 8.509598 8.367314 4.799168 8.090642 4.297544 47 H 13.159196 11.254977 4.670150 11.588883 2.454611 48 H 10.566989 10.602552 6.335578 9.794925 4.959173 46 47 48 46 H 0.000000 47 H 4.958103 0.000000 48 H 2.479125 4.305437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935831 0.0605655 0.0593895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7675799593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000175 0.000065 0.000534 Rot= 1.000000 -0.000053 -0.000006 0.000085 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 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2627 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3339 2799. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28987628 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000066059 -0.000008515 0.000152509 2 9 -0.000004893 -0.000009535 0.000046851 3 9 0.000079210 0.000006230 0.000005467 4 8 0.000017841 -0.000092455 0.000048943 5 7 0.000118150 -0.000081282 -0.000134960 6 7 -0.000058222 0.000027241 -0.000070801 7 7 0.000135090 0.000011628 0.000058512 8 7 -0.000171794 0.000037025 0.000054083 9 7 0.000043252 0.000043542 -0.000224200 10 6 -0.000003323 0.000162076 -0.000099188 11 6 -0.000003175 -0.000114347 0.000082975 12 6 -0.000059163 -0.000004548 0.000050770 13 6 0.000006408 -0.000062329 0.000166226 14 6 -0.000021417 -0.000001461 0.000008207 15 6 0.000005054 -0.000017737 -0.000155024 16 6 -0.000059647 0.000007957 -0.000159208 17 6 -0.000107608 -0.000019318 -0.000158028 18 6 0.000044768 -0.000016360 0.000045986 19 6 0.000068418 -0.000015691 0.000077254 20 6 0.000108734 0.000047094 -0.000015562 21 6 -0.000131782 0.000166002 -0.000000671 22 6 -0.000030365 -0.000014715 -0.000043529 23 6 -0.000142792 -0.000017978 -0.000006431 24 6 -0.000036178 0.000004501 0.000023079 25 6 0.000008191 -0.000118844 0.000094369 26 6 0.000022704 -0.000003401 0.000102482 27 6 0.000029954 0.000001663 -0.000099250 28 6 0.000155992 0.000009804 0.000101824 29 6 -0.000075514 -0.000002136 -0.000083855 30 6 -0.000088321 0.000021539 -0.000241966 31 6 -0.000046970 -0.000078179 0.000482249 32 1 0.000016913 0.000057566 -0.000039778 33 1 -0.000021418 -0.000002061 -0.000023337 34 1 0.000071686 0.000046078 -0.000014001 35 1 0.000026486 0.000003132 -0.000029964 36 1 0.000021650 0.000012851 0.000009114 37 1 -0.000015388 0.000023672 0.000006343 38 1 0.000014806 0.000010337 0.000026746 39 1 -0.000014936 0.000012631 0.000017023 40 1 -0.000010105 0.000000968 0.000002258 41 1 -0.000008393 0.000000367 -0.000018922 42 1 0.000057575 -0.000000847 -0.000031621 43 1 -0.000017976 -0.000024072 0.000000994 44 1 0.000009295 -0.000035953 0.000029607 45 1 0.000020025 0.000026661 -0.000056052 46 1 0.000027298 0.000006297 -0.000004024 47 1 -0.000026177 -0.000005232 0.000010429 48 1 -0.000020004 0.000000138 0.000006069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482249 RMS 0.000080053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417285 RMS 0.000047953 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= -6.81D-07 DEPred=-2.09D-06 R= 3.25D-01 Trust test= 3.25D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00387 0.00474 0.00699 0.00872 Eigenvalues --- 0.00991 0.01100 0.01286 0.01508 0.01660 Eigenvalues --- 0.01684 0.01759 0.01777 0.01804 0.01946 Eigenvalues --- 0.02038 0.02044 0.02120 0.02128 0.02143 Eigenvalues --- 0.02165 0.02171 0.02173 0.02189 0.02207 Eigenvalues --- 0.02213 0.02229 0.02237 0.02257 0.02260 Eigenvalues --- 0.02271 0.02335 0.02423 0.02458 0.02488 Eigenvalues --- 0.02717 0.02825 0.03897 0.04763 0.04995 Eigenvalues --- 0.05386 0.05494 0.05639 0.05680 0.05918 Eigenvalues --- 0.06623 0.06931 0.07627 0.09299 0.12764 Eigenvalues --- 0.14898 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16029 0.16146 0.16250 0.17022 Eigenvalues --- 0.17354 0.18852 0.19395 0.21937 0.22318 Eigenvalues --- 0.22418 0.22806 0.23325 0.23608 0.23896 Eigenvalues --- 0.24229 0.24457 0.24670 0.24895 0.24995 Eigenvalues --- 0.25000 0.25115 0.25437 0.25916 0.27044 Eigenvalues --- 0.27355 0.27988 0.28931 0.29205 0.29654 Eigenvalues --- 0.30500 0.32264 0.33111 0.33531 0.34319 Eigenvalues --- 0.34378 0.34523 0.34608 0.34872 0.35184 Eigenvalues --- 0.35356 0.35372 0.35403 0.35426 0.35508 Eigenvalues --- 0.35622 0.35679 0.35842 0.35905 0.36461 Eigenvalues --- 0.36850 0.39360 0.41410 0.42023 0.42215 Eigenvalues --- 0.42905 0.43158 0.44659 0.45225 0.46020 Eigenvalues --- 0.46696 0.46774 0.47059 0.47102 0.47506 Eigenvalues --- 0.47869 0.48164 0.48430 0.50704 0.51843 Eigenvalues --- 0.52816 0.53397 0.55030 0.56468 0.60051 Eigenvalues --- 0.62838 0.65949 1.23210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.53972428D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71967 1.16046 -0.38508 -0.23696 -0.33535 RFO-DIIS coefs: 0.04291 0.04406 -0.00970 Iteration 1 RMS(Cart)= 0.00356557 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31710 0.00013 -0.00027 0.00024 -0.00003 3.31707 R2 3.23238 -0.00005 0.00025 -0.00021 0.00004 3.23242 R3 2.56417 0.00005 0.00002 -0.00000 0.00002 2.56419 R4 2.54039 -0.00008 -0.00004 -0.00000 -0.00004 2.54035 R5 2.66897 -0.00007 0.00016 -0.00016 -0.00000 2.66897 R6 1.84065 0.00000 0.00003 -0.00004 -0.00001 1.84065 R7 2.57230 -0.00013 0.00018 -0.00024 -0.00006 2.57224 R8 2.73829 -0.00003 0.00012 -0.00017 -0.00005 2.73824 R9 2.54250 0.00016 -0.00015 0.00020 0.00005 2.54255 R10 2.45931 0.00002 -0.00010 0.00010 0.00000 2.45931 R11 2.60379 0.00007 -0.00019 0.00017 -0.00002 2.60377 R12 2.50935 0.00004 0.00002 0.00002 0.00003 2.50938 R13 2.50472 -0.00006 0.00003 -0.00008 -0.00005 2.50467 R14 2.56162 0.00004 -0.00014 0.00013 -0.00001 2.56160 R15 2.20989 0.00014 -0.00011 0.00010 -0.00000 2.20989 R16 2.94435 0.00006 -0.00009 0.00011 0.00002 2.94437 R17 2.92134 0.00006 0.00006 0.00000 0.00006 2.92140 R18 2.89021 0.00010 -0.00051 0.00061 0.00011 2.89032 R19 2.88165 -0.00003 -0.00009 0.00007 -0.00002 2.88164 R20 2.83745 -0.00001 0.00006 -0.00005 0.00002 2.83747 R21 2.07101 -0.00006 0.00028 -0.00027 0.00002 2.07102 R22 2.06695 -0.00002 0.00001 -0.00003 -0.00001 2.06694 R23 2.06125 -0.00005 0.00015 -0.00018 -0.00003 2.06122 R24 2.63666 -0.00002 -0.00014 0.00017 0.00003 2.63670 R25 2.63884 0.00015 -0.00028 0.00029 0.00001 2.63885 R26 2.06155 0.00003 -0.00014 0.00014 -0.00000 2.06155 R27 2.06553 -0.00003 0.00010 -0.00011 -0.00002 2.06551 R28 2.06394 -0.00002 0.00005 -0.00006 -0.00001 2.06393 R29 2.61745 -0.00004 0.00003 -0.00007 -0.00003 2.61742 R30 2.62907 -0.00006 0.00009 -0.00009 0.00000 2.62908 R31 2.04994 -0.00002 0.00006 -0.00006 -0.00000 2.04994 R32 2.60165 -0.00001 0.00003 -0.00003 0.00000 2.60165 R33 2.76637 0.00001 0.00001 0.00003 0.00003 2.76640 R34 2.62163 0.00004 0.00001 0.00003 0.00003 2.62166 R35 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62007 0.00006 -0.00006 0.00005 -0.00001 2.62006 R37 2.04779 0.00002 -0.00004 0.00004 0.00001 2.04779 R38 2.04361 -0.00005 0.00013 -0.00013 -0.00001 2.04360 R39 2.04233 -0.00001 0.00001 -0.00001 -0.00000 2.04232 R40 2.65412 0.00009 -0.00016 0.00018 0.00002 2.65414 R41 2.65308 0.00010 -0.00021 0.00025 0.00005 2.65312 R42 2.04291 -0.00004 0.00010 -0.00012 -0.00002 2.04289 R43 2.61420 -0.00002 0.00002 -0.00005 -0.00003 2.61418 R44 2.05144 -0.00006 0.00014 -0.00015 -0.00001 2.05144 R45 2.61659 -0.00006 0.00011 -0.00013 -0.00002 2.61657 R46 2.04940 -0.00002 0.00006 -0.00008 -0.00001 2.04939 R47 2.65473 0.00006 -0.00016 0.00018 0.00002 2.65475 R48 2.04995 -0.00002 0.00005 -0.00004 0.00001 2.04996 R49 2.65240 0.00008 -0.00012 0.00013 0.00002 2.65241 R50 2.05025 -0.00001 0.00003 -0.00001 0.00002 2.05026 R51 2.69000 -0.00012 0.00026 -0.00028 -0.00002 2.68998 A1 1.55814 -0.00002 0.00002 -0.00003 -0.00001 1.55813 A2 1.86424 -0.00002 0.00028 -0.00039 -0.00012 1.86413 A3 2.09160 0.00002 0.00032 -0.00028 0.00003 2.09163 A4 1.91215 -0.00000 -0.00020 0.00025 0.00005 1.91219 A5 2.26741 -0.00001 -0.00012 0.00003 -0.00009 2.26731 A6 1.95073 -0.00004 0.00015 -0.00015 0.00000 1.95074 A7 1.78049 -0.00008 0.00048 -0.00059 -0.00011 1.78038 A8 1.78586 -0.00016 0.00056 -0.00066 -0.00009 1.78577 A9 1.86453 -0.00002 0.00055 -0.00062 -0.00007 1.86446 A10 1.89870 -0.00000 0.00045 -0.00060 -0.00015 1.89855 A11 1.93298 0.00002 -0.00006 0.00006 -0.00001 1.93298 A12 1.92294 -0.00000 0.00028 -0.00021 0.00007 1.92301 A13 1.91582 -0.00004 -0.00062 0.00054 -0.00008 1.91574 A14 1.92785 0.00004 -0.00055 0.00077 0.00022 1.92807 A15 1.93815 -0.00000 -0.00027 0.00023 -0.00004 1.93811 A16 1.95790 0.00003 0.00026 -0.00023 0.00003 1.95792 A17 1.85011 -0.00003 0.00001 -0.00008 -0.00007 1.85005 A18 1.93010 -0.00004 0.00017 -0.00022 -0.00006 1.93004 A19 1.90596 0.00002 -0.00015 0.00019 0.00005 1.90601 A20 1.87834 0.00002 -0.00003 0.00012 0.00010 1.87843 A21 1.93273 0.00004 0.00024 -0.00028 -0.00003 1.93270 A22 1.90017 -0.00001 0.00033 -0.00032 0.00001 1.90018 A23 1.87513 -0.00002 -0.00038 0.00037 -0.00000 1.87513 A24 1.89864 -0.00002 0.00003 -0.00006 -0.00003 1.89862 A25 1.95631 0.00001 -0.00030 0.00039 0.00009 1.95640 A26 1.89990 -0.00001 0.00009 -0.00013 -0.00004 1.89986 A27 2.14006 0.00007 -0.00046 0.00054 0.00008 2.14014 A28 2.11317 -0.00002 0.00020 -0.00025 -0.00005 2.11312 A29 2.02990 -0.00005 0.00026 -0.00028 -0.00002 2.02987 A30 1.92649 0.00002 -0.00037 0.00033 -0.00004 1.92645 A31 1.93243 -0.00001 -0.00003 0.00000 -0.00003 1.93241 A32 1.92727 -0.00003 0.00016 -0.00017 -0.00001 1.92726 A33 1.89477 -0.00000 0.00007 -0.00003 0.00004 1.89482 A34 1.89188 0.00000 0.00008 -0.00007 0.00001 1.89189 A35 1.88992 0.00001 0.00009 -0.00007 0.00002 1.88995 A36 1.98693 0.00001 -0.00001 0.00003 0.00001 1.98694 A37 2.11171 -0.00000 0.00021 -0.00008 0.00013 2.11184 A38 2.18454 -0.00001 -0.00020 0.00006 -0.00014 2.18439 A39 2.07764 -0.00000 -0.00024 0.00027 0.00003 2.07767 A40 2.04543 -0.00005 0.00040 -0.00043 -0.00003 2.04540 A41 2.16005 0.00005 -0.00016 0.00016 0.00000 2.16005 A42 2.13357 0.00001 -0.00014 0.00016 0.00002 2.13359 A43 2.05744 -0.00001 -0.00011 0.00006 -0.00006 2.05738 A44 2.09216 -0.00001 0.00025 -0.00022 0.00003 2.09220 A45 2.00125 0.00001 -0.00005 0.00005 -0.00000 2.00125 A46 2.08187 0.00004 -0.00021 0.00024 0.00004 2.08191 A47 2.20006 -0.00005 0.00026 -0.00029 -0.00003 2.20002 A48 2.04550 -0.00000 0.00003 -0.00001 0.00002 2.04552 A49 2.11272 0.00001 0.00001 0.00001 0.00002 2.11275 A50 2.12496 -0.00000 -0.00004 0.00000 -0.00004 2.12492 A51 2.06613 -0.00000 0.00003 -0.00004 -0.00001 2.06613 A52 2.12205 0.00001 0.00001 0.00000 0.00001 2.12207 A53 2.09500 -0.00000 -0.00004 0.00003 -0.00001 2.09499 A54 1.93103 0.00008 -0.00017 0.00020 0.00003 1.93106 A55 2.13711 -0.00009 0.00015 -0.00022 -0.00007 2.13703 A56 2.21499 0.00000 0.00003 0.00001 0.00005 2.21504 A57 1.92768 0.00005 -0.00011 0.00010 -0.00001 1.92768 A58 2.10453 -0.00004 0.00013 -0.00015 -0.00002 2.10451 A59 2.25094 -0.00000 -0.00002 0.00005 0.00002 2.25097 A60 2.06795 0.00002 -0.00004 0.00004 -0.00001 2.06794 A61 2.08401 -0.00001 0.00007 -0.00005 0.00002 2.08403 A62 2.13122 -0.00001 -0.00003 0.00001 -0.00001 2.13121 A63 2.12138 -0.00005 0.00022 -0.00027 -0.00005 2.12133 A64 2.09213 0.00002 -0.00013 0.00016 0.00004 2.09217 A65 2.06968 0.00003 -0.00009 0.00011 0.00002 2.06969 A66 2.01499 0.00016 -0.00066 0.00078 0.00013 2.01512 A67 2.11571 -0.00009 0.00038 -0.00046 -0.00008 2.11563 A68 2.15245 -0.00007 0.00028 -0.00033 -0.00005 2.15240 A69 2.11168 -0.00000 0.00006 -0.00005 0.00001 2.11168 A70 2.09745 0.00002 -0.00011 0.00013 0.00002 2.09747 A71 2.07406 -0.00002 0.00005 -0.00008 -0.00003 2.07403 A72 2.11126 -0.00001 -0.00009 0.00005 -0.00003 2.11122 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0.00021 -0.00065 -0.80681 D7 1.31581 0.00006 -0.00129 0.00081 -0.00047 1.31534 D8 3.00750 -0.00002 -0.00043 0.00006 -0.00037 3.00713 D9 0.01597 -0.00004 -0.00038 0.00010 -0.00028 0.01569 D10 -1.03173 -0.00002 -0.00016 -0.00021 -0.00037 -1.03209 D11 1.05494 -0.00002 0.00024 -0.00065 -0.00041 1.05453 D12 3.10978 -0.00005 0.00031 -0.00077 -0.00046 3.10933 D13 1.92515 -0.00000 -0.00021 -0.00024 -0.00045 1.92470 D14 -2.27137 -0.00000 0.00018 -0.00068 -0.00050 -2.27187 D15 -0.21653 -0.00003 0.00026 -0.00080 -0.00054 -0.21707 D16 -0.02273 0.00004 0.00050 -0.00018 0.00032 -0.02241 D17 3.12932 0.00002 -0.00050 0.00027 -0.00022 3.12910 D18 -2.99444 0.00002 0.00050 -0.00011 0.00040 -2.99404 D19 0.15762 0.00000 -0.00049 0.00035 -0.00014 0.15748 D20 -0.00623 -0.00000 -0.00002 -0.00007 -0.00009 -0.00632 D21 3.13191 -0.00001 -0.00060 0.00040 -0.00021 3.13170 D22 0.00084 0.00000 0.00034 -0.00027 0.00007 0.00090 D23 3.13973 0.00001 -0.00019 0.00016 -0.00003 3.13970 D24 -0.00467 0.00002 0.00017 -0.00000 0.00017 -0.00450 D25 3.12855 0.00002 -0.00005 0.00015 0.00009 3.12864 D26 0.01829 -0.00003 -0.00036 0.00016 -0.00020 0.01809 D27 -3.13434 -0.00000 0.00069 -0.00033 0.00037 -3.13398 D28 -0.00829 0.00000 0.00011 -0.00010 0.00001 -0.00828 D29 -3.14131 0.00001 0.00034 -0.00025 0.00009 -3.14123 D30 -0.95034 -0.00000 -0.00132 -0.00036 -0.00168 -0.95202 D31 1.21937 -0.00003 -0.00111 -0.00065 -0.00176 1.21760 D32 -3.01839 -0.00001 -0.00100 -0.00067 -0.00167 -3.02007 D33 -3.00999 0.00001 -0.00232 0.00082 -0.00150 -3.01149 D34 -0.84029 -0.00002 -0.00212 0.00053 -0.00158 -0.84188 D35 1.20513 0.00001 -0.00201 0.00051 -0.00149 1.20364 D36 1.14645 -0.00002 -0.00141 -0.00036 -0.00177 1.14468 D37 -2.96704 -0.00005 -0.00121 -0.00065 -0.00186 -2.96889 D38 -0.92161 -0.00002 -0.00110 -0.00067 -0.00177 -0.92338 D39 1.27893 0.00004 0.00093 0.00008 0.00101 1.27994 D40 -0.80865 0.00004 0.00035 0.00068 0.00103 -0.80762 D41 -2.91050 0.00005 0.00041 0.00063 0.00104 -2.90946 D42 -2.96577 0.00001 0.00201 -0.00114 0.00088 -2.96490 D43 1.22983 0.00000 0.00143 -0.00053 0.00090 1.23073 D44 -0.87202 0.00002 0.00150 -0.00058 0.00091 -0.87111 D45 -0.84617 -0.00001 0.00106 -0.00009 0.00097 -0.84520 D46 -2.93375 -0.00002 0.00048 0.00051 0.00100 -2.93276 D47 1.24758 -0.00000 0.00054 0.00046 0.00101 1.24859 D48 -3.05621 -0.00003 0.00046 -0.00029 0.00017 -3.05604 D49 0.07339 -0.00002 0.00053 -0.00012 0.00040 0.07380 D50 1.17234 0.00001 0.00020 0.00010 0.00031 1.17265 D51 -1.98124 0.00002 0.00027 0.00027 0.00054 -1.98070 D52 -0.95147 0.00001 0.00062 -0.00050 0.00012 -0.95135 D53 2.17813 0.00002 0.00069 -0.00034 0.00036 2.17849 D54 1.11537 0.00002 -0.00027 0.00019 -0.00008 1.11529 D55 -0.98319 0.00001 -0.00011 0.00001 -0.00010 -0.98329 D56 -3.07620 0.00002 -0.00031 0.00021 -0.00010 -3.07630 D57 -1.07001 0.00001 -0.00053 0.00048 -0.00005 -1.07006 D58 3.11461 -0.00000 -0.00036 0.00030 -0.00006 3.11455 D59 1.02160 0.00001 -0.00056 0.00050 -0.00006 1.02154 D60 -3.13378 -0.00000 -0.00050 0.00034 -0.00016 -3.13394 D61 1.05084 -0.00001 -0.00034 0.00016 -0.00017 1.05067 D62 -1.04216 -0.00000 -0.00054 0.00036 -0.00018 -1.04234 D63 1.77800 0.00001 -0.00140 0.00051 -0.00089 1.77711 D64 -1.35990 0.00001 -0.00078 0.00001 -0.00077 -1.36067 D65 -2.33102 -0.00000 -0.00144 0.00048 -0.00097 -2.33199 D66 0.81426 0.00000 -0.00082 -0.00003 -0.00084 0.81342 D67 -0.25047 0.00001 -0.00154 0.00066 -0.00088 -0.25136 D68 2.89481 0.00001 -0.00092 0.00016 -0.00076 2.89405 D69 -0.00195 0.00001 -0.00050 0.00065 0.00015 -0.00180 D70 3.12688 0.00001 -0.00017 0.00026 0.00009 3.12697 D71 -3.13209 0.00000 -0.00057 0.00049 -0.00007 -3.13216 D72 -0.00326 0.00000 -0.00024 0.00010 -0.00013 -0.00339 D73 -3.12962 -0.00001 0.00011 -0.00024 -0.00013 -3.12975 D74 0.01830 -0.00002 0.00009 -0.00028 -0.00019 0.01810 D75 0.00071 0.00000 0.00017 -0.00008 0.00009 0.00080 D76 -3.13456 -0.00000 0.00015 -0.00012 0.00003 -3.13453 D77 3.13271 -0.00000 0.00042 -0.00039 0.00003 3.13274 D78 -0.00691 0.00000 0.00033 -0.00032 0.00000 -0.00691 D79 0.00366 -0.00000 0.00010 -0.00001 0.00009 0.00375 D80 -3.13596 0.00000 0.00001 0.00006 0.00006 -3.13590 D81 0.00122 -0.00000 0.00002 -0.00003 -0.00001 0.00121 D82 -3.14053 0.00000 -0.00021 0.00019 -0.00002 -3.14056 D83 3.13637 0.00000 0.00005 0.00001 0.00006 3.13642 D84 -0.00539 0.00001 -0.00019 0.00023 0.00004 -0.00534 D85 0.00496 -0.00000 -0.00050 0.00049 -0.00001 0.00495 D86 3.13794 -0.00001 -0.00054 0.00014 -0.00039 3.13755 D87 -3.13373 -0.00001 0.00007 0.00003 0.00010 -3.13363 D88 -0.00075 -0.00001 0.00003 -0.00032 -0.00029 -0.00103 D89 -3.11574 -0.00004 -0.00196 -0.00095 -0.00291 -3.11865 D90 0.02537 -0.00004 -0.00191 -0.00099 -0.00290 0.02246 D91 0.02282 -0.00003 -0.00255 -0.00047 -0.00302 0.01980 D92 -3.11925 -0.00003 -0.00251 -0.00051 -0.00301 -3.12227 D93 3.14151 -0.00001 0.00017 -0.00021 -0.00003 3.14148 D94 -0.00151 -0.00000 0.00012 -0.00012 0.00000 -0.00151 D95 -0.00206 -0.00001 0.00027 -0.00027 -0.00001 -0.00207 D96 3.13809 -0.00000 0.00021 -0.00018 0.00003 3.13812 D97 3.13934 0.00001 -0.00023 0.00023 -0.00000 3.13933 D98 -0.00081 0.00000 -0.00018 0.00014 -0.00004 -0.00085 D99 -0.00210 0.00000 -0.00000 0.00001 0.00001 -0.00209 D100 3.14094 -0.00000 0.00005 -0.00008 -0.00003 3.14091 D101 3.14153 -0.00000 -0.00010 -0.00006 -0.00016 3.14137 D102 0.00223 -0.00001 -0.00020 -0.00021 -0.00040 0.00183 D103 0.00041 -0.00000 -0.00014 -0.00002 -0.00016 0.00025 D104 -3.13888 -0.00001 -0.00024 -0.00017 -0.00041 -3.13929 D105 -3.14103 0.00000 0.00007 0.00008 0.00014 -3.14089 D106 0.00099 0.00000 0.00014 -0.00004 0.00010 0.00109 D107 0.00009 0.00000 0.00011 0.00004 0.00015 0.00024 D108 -3.14107 -0.00000 0.00018 -0.00008 0.00010 -3.14097 D109 -0.00063 0.00000 0.00007 -0.00000 0.00007 -0.00056 D110 -3.14087 -0.00000 0.00001 -0.00005 -0.00004 -3.14091 D111 3.13869 0.00001 0.00017 0.00014 0.00031 3.13900 D112 -0.00155 0.00001 0.00010 0.00010 0.00020 -0.00135 D113 -0.00036 -0.00000 -0.00001 -0.00003 -0.00004 -0.00040 D114 3.14137 -0.00000 -0.00002 -0.00004 -0.00007 3.14130 D115 3.14080 0.00000 -0.00008 0.00010 0.00001 3.14081 D116 -0.00066 0.00000 -0.00010 0.00008 -0.00002 -0.00068 D117 0.00035 0.00000 0.00003 0.00002 0.00005 0.00040 D118 -3.14060 0.00000 -0.00004 0.00003 -0.00001 -3.14062 D119 3.14060 0.00000 0.00010 0.00006 0.00016 3.14076 D120 -0.00036 0.00000 0.00002 0.00008 0.00010 -0.00026 D121 0.00014 -0.00000 -0.00006 -0.00000 -0.00006 0.00008 D122 3.14110 -0.00000 0.00001 -0.00002 -0.00000 3.14109 D123 -3.14159 -0.00000 -0.00005 0.00001 -0.00003 3.14156 D124 -0.00063 -0.00000 0.00003 -0.00000 0.00003 -0.00061 Item Value Threshold Converged? Maximum Force 0.000417 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.018405 0.000006 NO RMS Displacement 0.003566 0.000004 NO Predicted change in Energy=-1.818190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762143 -1.441418 2.595666 2 9 0 -3.562198 -1.049842 1.719112 3 9 0 -6.946431 -0.998962 -1.523786 4 8 0 -0.807574 0.396749 -1.193935 5 7 0 -2.261203 1.998509 0.861501 6 7 0 1.601960 -1.022355 0.199672 7 7 0 -2.037706 2.787075 -0.225237 8 7 0 -3.939455 3.415312 0.841065 9 7 0 8.794715 0.583602 -1.739174 10 6 0 -1.524287 -0.146063 -0.104700 11 6 0 -0.841008 -1.499269 0.255335 12 6 0 -1.431990 0.832158 1.088819 13 6 0 -2.985607 -0.389596 -0.484928 14 6 0 -0.757419 -2.411854 -0.963481 15 6 0 0.518187 -1.304032 0.862823 16 6 0 -3.939225 -0.827277 0.434777 17 6 0 -3.438135 -0.167467 -1.787183 18 6 0 2.691340 -0.890953 1.033018 19 6 0 -5.271392 -1.039247 0.120384 20 6 0 -4.764458 -0.367706 -2.156423 21 6 0 -3.400890 2.378664 1.467185 22 6 0 2.418880 -1.081207 2.369043 23 6 0 -5.659267 -0.801341 -1.190196 24 6 0 3.999769 -0.576071 0.456896 25 6 0 -3.073509 3.616893 -0.182165 26 6 0 5.146686 -0.458352 1.258997 27 6 0 4.126298 -0.385217 -0.928276 28 6 0 6.377644 -0.160623 0.702409 29 6 0 5.352983 -0.087382 -1.497251 30 6 0 6.491891 0.027815 -0.685032 31 6 0 7.756073 0.333200 -1.263703 32 1 0 -1.479122 -1.967620 1.013319 33 1 0 -0.392545 1.153520 1.201209 34 1 0 -1.761921 0.373360 2.021761 35 1 0 -0.119343 -1.966754 -1.728243 36 1 0 -1.749514 -2.577551 -1.391255 37 1 0 -0.337728 -3.381182 -0.685763 38 1 0 -1.070729 1.331757 -1.266317 39 1 0 -2.716483 0.166920 -2.524852 40 1 0 -5.975830 -1.374803 0.871059 41 1 0 -5.103882 -0.192872 -3.170580 42 1 0 -3.782552 1.882621 2.349092 43 1 0 3.092382 -1.036966 3.213115 44 1 0 -3.195641 4.399241 -0.918161 45 1 0 5.078808 -0.602863 2.332766 46 1 0 3.242788 -0.474738 -1.550780 47 1 0 7.256586 -0.072876 1.332122 48 1 0 5.439508 0.057880 -2.568948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429628 0.000000 3 F 8.751443 4.687431 0.000000 4 O 4.494880 4.262209 6.304155 0.000000 5 N 4.897045 3.423526 6.051924 2.983872 0.000000 6 N 2.573266 5.383121 8.720427 3.124396 4.948502 7 N 5.803171 4.563606 6.333710 2.857492 1.361171 8 N 6.983657 4.566277 5.841253 4.802252 2.196423 9 N 9.349533 12.935269 15.821965 9.619572 11.445471 10 C 3.767981 2.880311 5.669293 1.412358 2.464909 11 C 2.837356 3.122420 6.379010 2.386710 3.823460 12 C 3.500565 2.911526 6.370853 2.406334 1.449015 13 C 4.964073 2.371955 4.139888 2.421747 2.835609 14 C 3.989780 4.113170 6.372917 2.818488 5.004321 15 C 1.755317 4.177008 7.842799 2.980025 4.316456 16 C 5.210516 1.356909 3.592872 3.736064 3.314048 17 C 6.202794 3.617746 3.615094 2.755019 3.618307 18 C 2.542967 6.293068 9.971737 4.342798 5.736383 19 C 6.533935 2.340381 2.347482 4.869824 4.340329 20 C 7.367396 4.114670 2.357905 4.143393 4.579643 21 C 5.761713 3.441532 5.738042 4.211275 1.345457 22 C 1.710523 6.016368 10.142481 5.028834 5.801768 23 C 7.481775 3.594931 1.344294 4.997435 4.857516 24 C 3.975599 7.681210 11.131991 5.175149 6.781736 25 C 6.929292 5.062815 6.172972 4.065399 2.090035 26 C 4.687998 8.741066 12.420934 6.496252 7.814794 27 C 4.985105 8.158638 11.105703 5.002513 7.048803 28 C 6.062897 10.031195 13.534760 7.452123 8.906001 29 C 6.297714 9.526373 12.333177 6.186990 8.239568 30 C 6.763996 10.393554 13.503564 7.326478 9.104507 31 C 8.182852 11.786147 14.765023 8.564167 10.374757 32 H 2.793560 2.383205 6.104643 3.303511 4.045353 33 H 3.164098 3.894835 7.417021 2.545912 2.078772 34 H 3.161279 2.314757 6.429098 3.354404 2.058299 35 H 4.444006 4.957645 6.898373 2.518987 5.197851 36 H 4.847139 3.910767 5.432997 3.126122 5.126115 37 H 3.967389 4.649277 7.074758 3.840801 5.919025 38 H 5.095570 4.559849 6.326327 0.974028 2.527726 39 H 6.395881 4.495217 4.500430 2.338395 3.876775 40 H 6.955500 2.578839 2.611246 5.840673 5.017746 41 H 8.319778 5.198103 2.599364 4.765820 5.398208 42 H 5.635981 3.007452 5.771727 4.859151 2.130929 43 H 2.444349 6.820239 11.100335 6.057003 6.588253 44 H 7.881899 6.064823 6.601196 4.668924 3.131115 45 H 4.405212 8.674292 12.634724 6.934431 7.925120 46 H 4.927585 7.571710 10.202731 4.158397 6.498460 47 H 6.756274 10.869697 14.516870 8.463580 9.751945 48 H 7.127333 10.032209 12.474804 6.405585 8.650721 6 7 8 9 10 6 N 0.000000 7 N 5.285780 0.000000 8 N 7.128222 2.268993 0.000000 9 N 7.620626 11.157448 13.297943 0.000000 10 C 3.260974 2.980171 4.405780 10.473095 0.000000 11 C 2.489706 4.476134 5.839226 10.058010 1.558096 12 C 3.665331 2.432145 3.608524 10.613426 1.545937 13 C 4.681328 3.325236 4.140701 11.886810 1.529490 14 C 2.974946 5.404905 6.880233 10.040803 2.541536 15 C 1.301412 4.945060 6.491783 8.878877 2.539428 16 C 5.549600 4.137019 4.261998 12.994994 2.566518 17 C 5.484613 3.623561 4.471612 12.255979 2.548337 18 C 1.377853 6.121680 7.908742 6.863713 4.429534 19 C 6.873830 5.021645 4.704948 14.281000 3.858658 20 C 6.819900 4.595357 4.896610 13.598907 3.841537 21 C 6.180779 2.211190 1.325412 12.737180 3.516633 22 C 2.318834 6.446320 7.936108 7.765328 4.747890 23 C 7.396351 5.188794 4.986375 14.530556 4.325015 24 C 2.452513 6.944577 8.894380 5.399915 5.569155 25 C 6.597609 1.327909 1.355543 12.348274 4.070126 26 C 3.742372 8.021922 9.886248 4.835577 6.816089 27 C 2.837339 6.967973 9.090157 4.836350 5.715294 28 C 4.878779 8.964796 10.920122 3.515313 7.943057 29 C 4.221835 8.031364 10.202254 3.514864 7.017085 30 C 5.079072 8.976577 11.073259 2.592897 8.039037 31 C 6.469320 10.149779 12.276597 1.169423 9.364724 32 H 3.323946 4.945013 5.921053 10.937855 2.137774 33 H 3.116979 2.722095 4.222082 9.663146 2.162211 34 H 4.072312 3.309240 3.922902 11.208542 2.201841 35 H 2.751660 5.342100 7.082460 9.271724 2.815081 36 H 4.022693 5.497441 6.759696 11.013387 2.760088 37 H 3.179693 6.414779 7.841936 10.011529 3.494503 38 H 3.851524 2.033923 4.124542 9.905065 1.933655 39 H 5.242743 3.551644 4.834987 11.545501 2.715958 40 H 7.615634 5.833687 5.205086 15.126720 4.719972 41 H 7.550825 5.191971 5.519799 13.993672 4.713312 42 H 6.484741 3.238780 2.155900 13.288680 3.903385 43 H 3.361906 7.263839 8.654255 7.724507 5.754584 44 H 7.325314 2.102389 2.148546 12.609591 4.910695 45 H 4.100552 8.287329 9.984987 5.638826 7.053422 46 H 2.460952 6.346661 8.511053 5.655039 4.992412 47 H 5.844548 9.848276 11.737117 3.497093 8.897951 48 H 4.853755 8.297602 10.529267 3.496044 7.389760 11 12 13 14 15 11 C 0.000000 12 C 2.545488 0.000000 13 C 2.525603 2.526478 0.000000 14 C 1.524897 3.897512 3.046861 0.000000 15 C 1.501523 2.901306 3.863832 2.487936 0.000000 16 C 3.175331 3.076967 1.395280 3.819673 4.503226 17 C 3.562393 3.646266 1.396421 3.591935 4.895590 18 C 3.667740 4.469236 5.897732 4.265335 2.218601 19 C 4.456247 4.379616 2.452195 4.840947 5.842992 20 C 4.742412 4.803813 2.441042 4.653817 6.156208 21 C 4.802077 2.532076 3.412692 5.987081 5.411716 22 C 3.907609 4.486551 6.150769 4.792203 2.435361 23 C 5.078611 5.072683 2.795603 5.164617 6.529053 24 C 4.932143 5.646808 7.051048 5.293241 3.579960 25 C 5.599159 3.473433 4.018875 6.505423 6.181245 26 C 6.159815 6.706218 8.317463 6.604092 4.721772 27 C 5.226488 6.036989 7.125712 5.287645 4.131673 28 C 7.355323 7.881961 9.441010 7.665008 5.972131 29 C 6.590182 7.319096 8.405249 6.559351 5.515925 30 C 7.549018 8.159742 9.488795 7.653888 6.313066 31 C 8.920494 9.497569 10.794101 8.950140 7.719432 32 H 1.095939 2.801193 2.646583 2.150799 2.110034 33 H 2.851857 1.093778 3.456623 4.186993 2.642632 34 H 2.734060 1.090748 2.891885 4.204535 3.058705 35 H 2.161926 4.182439 3.499819 1.090924 2.749413 36 H 2.167794 4.228203 2.671423 1.093022 3.441683 37 H 2.163458 4.700934 4.000148 1.092183 2.728600 38 H 3.222251 2.434497 2.690796 3.768885 3.742362 39 H 3.744734 3.892439 2.131532 3.595259 4.909494 40 H 5.173104 5.056143 3.427938 5.627861 6.494408 41 H 5.622781 5.716289 3.426152 5.356016 7.007901 42 H 4.947088 2.866514 3.718838 6.210240 5.555188 43 H 4.943050 5.336310 7.143988 5.844248 3.495952 44 H 6.458623 4.456738 4.812979 7.234500 7.035037 45 H 6.337466 6.782122 8.545155 6.942566 4.842688 46 H 4.581387 5.525306 6.319510 4.483190 3.733183 47 H 8.292472 8.738971 10.406945 8.658226 6.866003 48 H 7.060181 7.822803 8.690566 6.861415 6.152337 16 17 18 19 20 16 C 0.000000 17 C 2.371402 0.000000 18 C 6.657803 6.785825 0.000000 19 C 1.385078 2.785614 8.016233 0.000000 20 C 2.757994 1.391247 8.126207 2.427303 0.000000 21 C 3.410825 4.132200 6.927781 4.122471 4.746831 22 C 6.650666 7.239735 1.376733 8.012397 8.519934 23 C 2.366380 2.385712 8.641953 1.387324 1.386476 24 C 7.942998 7.779798 1.463917 9.288821 9.147925 25 C 4.569544 4.126792 7.418277 5.157700 4.757525 26 C 9.130675 9.113889 2.503385 10.496201 10.483515 27 C 8.191825 7.616153 2.482247 9.478609 8.975199 28 C 10.341849 10.126580 3.772469 11.696614 11.504879 29 C 9.519733 8.796262 3.759300 10.788889 10.142766 30 C 10.525841 9.992911 4.270833 11.839009 11.358997 31 C 11.874828 11.217620 5.694296 13.172477 12.571870 32 H 2.772580 3.862784 4.307244 4.005062 4.837398 33 H 4.133995 4.466667 3.703849 5.457065 5.718518 34 H 2.949695 4.196455 4.733670 4.234038 5.198233 35 H 4.535258 3.775618 4.084342 5.551694 4.931266 36 H 3.345547 2.969294 5.333187 4.129777 3.815597 37 H 4.555087 4.599306 4.281437 5.520468 5.553360 38 H 3.972835 2.850190 4.937666 5.018981 4.162223 39 H 3.353047 1.084781 6.559122 3.870358 2.148434 40 H 2.153575 3.868308 8.682175 1.082748 3.412816 41 H 3.841548 2.165444 8.883864 3.402184 1.083646 42 H 3.321550 4.629282 7.164917 3.964983 5.131060 43 H 7.563507 8.270832 2.221481 8.917270 9.539905 44 H 5.449756 4.654978 8.151674 5.913076 5.168971 45 H 9.218332 9.471107 2.733559 10.593002 10.821183 46 H 7.459761 6.692162 2.674574 8.694983 8.030831 47 H 11.257021 11.140739 4.647600 12.623486 12.520478 48 H 9.887694 8.914846 4.628917 11.097728 10.221165 21 22 23 24 25 21 C 0.000000 22 C 6.830357 0.000000 23 C 4.719574 8.831929 0.000000 24 C 8.032490 2.531932 9.801053 0.000000 25 C 2.088240 7.664669 5.217573 8.247461 0.000000 26 C 9.008499 3.010163 11.085343 1.404508 9.287421 27 C 8.368741 3.777830 9.797911 1.403972 8.271082 28 C 10.131761 4.392831 12.201627 2.426348 10.216477 29 C 9.565540 4.954279 11.039641 2.426664 9.298219 30 C 10.393538 5.210252 12.189886 2.807018 10.228941 31 C 11.667026 6.609314 13.463430 4.230492 11.368035 32 H 4.773821 4.221153 4.867166 5.680163 5.929422 33 H 3.259120 3.776500 6.105626 4.778902 3.894805 34 H 2.648588 4.440210 5.185161 6.045436 4.134980 35 H 6.313634 4.900462 5.686690 4.865790 6.503428 36 H 5.954980 5.809852 4.299014 6.362062 6.448721 37 H 6.869786 4.713874 5.935386 5.290387 7.530682 38 H 3.741350 5.587093 5.060690 5.684999 3.226200 39 H 4.614822 7.202776 3.373250 7.385858 4.185447 40 H 4.590664 8.532368 2.162832 10.016090 5.869393 41 H 5.569725 9.384482 2.144902 9.807236 5.250462 42 H 1.081427 6.873313 4.822061 8.377953 3.149239 43 H 7.541710 1.080750 9.799798 2.938115 8.438279 44 H 3.132847 8.506695 5.761033 8.855418 1.081052 45 H 9.030172 2.702841 11.302960 2.164239 9.517957 46 H 7.835080 4.051129 8.915340 2.148034 7.649194 47 H 10.936639 5.049291 13.179985 3.409704 11.073316 48 H 9.991448 5.899616 11.217042 3.410348 9.530727 26 27 28 29 30 26 C 0.000000 27 C 2.414685 0.000000 28 C 1.383362 2.788931 0.000000 29 C 2.788741 1.384628 2.427714 0.000000 30 C 2.413541 2.413667 1.404832 1.403596 0.000000 31 C 3.714764 3.715360 2.451433 2.450771 1.423474 32 H 6.799969 6.139587 8.067879 7.517707 8.390661 33 H 5.769276 5.227079 6.914566 6.467814 7.226380 34 H 7.000172 6.629426 8.263072 7.950949 8.693189 35 H 6.239387 4.600726 7.168056 5.790661 6.983911 36 H 7.685858 6.288548 8.733594 7.527127 8.672221 37 H 6.511822 5.381649 7.575965 6.625091 7.633148 38 H 6.945355 5.483736 7.847378 6.582656 7.696192 39 H 8.748594 7.048231 9.655343 8.138606 9.391402 40 H 11.166948 10.308728 12.414145 11.645099 12.642500 41 H 11.169860 9.500587 12.117199 10.590429 11.861222 42 H 9.295147 8.856305 10.493617 10.106101 10.872460 43 H 2.893707 4.317972 4.226650 5.310327 5.280716 44 H 9.895991 8.746538 10.726900 9.671820 10.630709 45 H 1.085574 3.404268 2.130872 3.874264 3.391410 46 H 3.394104 1.084488 3.873351 2.146120 3.399815 47 H 2.146070 3.873714 1.084794 3.410171 2.159585 48 H 3.873680 2.147710 3.410222 1.084952 2.158136 31 32 33 34 35 31 C 0.000000 32 H 9.786084 0.000000 33 H 8.552701 3.310207 0.000000 34 H 10.069166 2.564589 1.776837 0.000000 35 H 8.217528 3.060256 4.288641 4.715584 0.000000 36 H 9.942078 2.495416 4.741637 4.511840 1.773158 37 H 8.924140 2.487532 4.911944 4.843098 1.770611 38 H 8.883105 4.031056 2.565227 3.493956 3.463912 39 H 10.549530 4.313465 4.500844 4.650322 3.454314 40 H 14.001416 4.537846 6.137955 4.705020 6.434688 41 H 13.011202 5.813229 6.566735 6.200784 5.483851 42 H 12.189868 4.681285 3.652585 2.543219 6.697869 43 H 6.608273 5.157894 4.581562 5.193516 5.966298 44 H 11.687263 6.871242 4.783699 5.187139 7.116582 45 H 4.580235 6.827147 5.856706 6.917031 6.735931 46 H 4.594009 5.576714 4.841520 6.207209 3.682599 47 H 2.674452 8.944511 7.747927 9.055838 8.207127 48 H 2.673189 8.050014 7.030458 8.546035 5.975513 36 37 38 39 40 36 H 0.000000 37 H 1.771067 0.000000 38 H 3.969766 4.804802 0.000000 39 H 3.122850 4.650780 2.376817 0.000000 40 H 4.942308 6.183642 5.996153 4.953025 0.000000 41 H 4.483802 6.249468 4.713495 2.499218 4.300243 42 H 6.165757 6.984610 4.552870 5.275932 4.195933 43 H 6.856936 5.697566 6.558022 8.253273 9.371864 44 H 7.140778 8.291963 3.747789 4.552316 6.653596 45 H 8.024568 6.794809 7.383289 9.217135 11.177544 46 H 5.419442 4.692097 4.685165 6.072352 9.573836 47 H 9.736529 8.525864 8.835669 10.695599 13.304300 48 H 7.746902 6.982119 6.760384 8.156839 12.008170 41 42 43 44 45 41 H 0.000000 42 H 6.043207 0.000000 43 H 10.423186 7.518993 0.000000 44 H 5.459146 4.165667 9.282188 0.000000 45 H 11.581972 9.203347 2.215705 10.200788 0.000000 46 H 8.507062 8.373861 4.799315 8.099953 4.297594 47 H 13.155603 11.257032 4.669925 11.589333 2.454565 48 H 10.563518 10.609580 6.335609 9.805014 4.959181 46 47 48 46 H 0.000000 47 H 4.958144 0.000000 48 H 2.479097 4.305487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935076 0.0605470 0.0593958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7230321906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000004 -0.000010 -0.000342 Rot= 1.000000 -0.000038 -0.000005 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1463 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1631 1466. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28987806 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000075089 -0.000002824 0.000153258 2 9 0.000011854 0.000009396 0.000037841 3 9 0.000063193 0.000005229 0.000000710 4 8 -0.000009273 -0.000063813 0.000029637 5 7 0.000127145 -0.000068206 -0.000078629 6 7 -0.000048919 0.000023089 -0.000065408 7 7 0.000085523 -0.000005544 0.000050741 8 7 -0.000143296 0.000045678 0.000046390 9 7 0.000114080 0.000036250 -0.000074371 10 6 0.000002811 0.000145680 -0.000093022 11 6 -0.000012483 -0.000111383 0.000090931 12 6 -0.000070635 -0.000028802 0.000045976 13 6 0.000009851 -0.000056325 0.000190990 14 6 -0.000019783 -0.000002650 0.000013711 15 6 -0.000013607 0.000003391 -0.000167595 16 6 -0.000035001 0.000016932 -0.000149844 17 6 -0.000103267 -0.000008691 -0.000154222 18 6 0.000056013 -0.000010958 0.000045766 19 6 0.000051154 -0.000017647 0.000062241 20 6 0.000109388 0.000049346 -0.000017061 21 6 -0.000136366 0.000101336 -0.000011079 22 6 -0.000040574 -0.000020086 -0.000041479 23 6 -0.000123173 -0.000022509 0.000010196 24 6 -0.000041410 0.000001794 0.000025743 25 6 0.000025336 -0.000071855 0.000054395 26 6 0.000010795 -0.000007129 0.000111186 27 6 0.000035104 -0.000000980 -0.000059550 28 6 0.000125385 0.000007570 0.000080751 29 6 -0.000045782 0.000007139 -0.000122707 30 6 0.000000955 0.000012168 -0.000040608 31 6 -0.000195178 -0.000060544 0.000146875 32 1 0.000015482 0.000052998 -0.000041137 33 1 -0.000015254 -0.000009902 -0.000024688 34 1 0.000057405 0.000032224 -0.000001608 35 1 0.000026896 0.000001904 -0.000036596 36 1 0.000027087 0.000007514 0.000006856 37 1 -0.000010110 0.000020246 0.000003347 38 1 0.000022351 0.000004995 0.000017703 39 1 -0.000018363 0.000009768 0.000010804 40 1 -0.000006033 0.000001476 0.000001733 41 1 -0.000005482 0.000000171 -0.000016362 42 1 0.000058918 0.000000260 -0.000024950 43 1 -0.000018837 -0.000024334 0.000001791 44 1 0.000008051 -0.000027629 0.000025158 45 1 0.000014711 0.000023622 -0.000054243 46 1 0.000023926 0.000006525 -0.000008390 47 1 -0.000029834 -0.000005785 0.000008125 48 1 -0.000015847 0.000000893 0.000010693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195178 RMS 0.000061817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142333 RMS 0.000033640 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= -1.78D-06 DEPred=-1.82D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-03 DXNew= 5.0454D-01 2.9320D-02 Trust test= 9.77D-01 RLast= 9.77D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00171 0.00392 0.00476 0.00685 0.00851 Eigenvalues --- 0.00991 0.01072 0.01283 0.01502 0.01656 Eigenvalues --- 0.01689 0.01761 0.01771 0.01803 0.01958 Eigenvalues --- 0.02036 0.02044 0.02119 0.02127 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02188 0.02208 Eigenvalues --- 0.02213 0.02231 0.02241 0.02259 0.02261 Eigenvalues --- 0.02272 0.02334 0.02417 0.02458 0.02520 Eigenvalues --- 0.02693 0.02814 0.03892 0.04931 0.05019 Eigenvalues --- 0.05400 0.05544 0.05660 0.05686 0.05909 Eigenvalues --- 0.06730 0.07416 0.08858 0.09294 0.12757 Eigenvalues --- 0.14954 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16016 0.16029 0.16141 0.16240 0.17019 Eigenvalues --- 0.17384 0.18970 0.19034 0.22007 0.22304 Eigenvalues --- 0.22421 0.22875 0.23307 0.23630 0.24089 Eigenvalues --- 0.24239 0.24442 0.24850 0.24914 0.24997 Eigenvalues --- 0.25009 0.25099 0.25529 0.26133 0.26471 Eigenvalues --- 0.27408 0.27968 0.28804 0.29373 0.29856 Eigenvalues --- 0.30414 0.32231 0.33041 0.33622 0.34316 Eigenvalues --- 0.34392 0.34525 0.34610 0.34927 0.35156 Eigenvalues --- 0.35352 0.35368 0.35402 0.35428 0.35507 Eigenvalues --- 0.35610 0.35668 0.35848 0.35902 0.36497 Eigenvalues --- 0.36816 0.39192 0.41410 0.42005 0.42227 Eigenvalues --- 0.42880 0.43294 0.44637 0.45182 0.45933 Eigenvalues --- 0.46677 0.46739 0.47060 0.47387 0.47494 Eigenvalues --- 0.48022 0.48139 0.48486 0.50116 0.51973 Eigenvalues --- 0.52798 0.53279 0.54987 0.55840 0.59994 Eigenvalues --- 0.62080 0.65231 1.23580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.36880871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89028 -0.55654 0.39966 -0.46639 -0.22117 RFO-DIIS coefs: -0.15188 0.02902 0.06013 0.01688 Iteration 1 RMS(Cart)= 0.00717838 RMS(Int)= 0.00001867 Iteration 2 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31707 0.00013 -0.00013 0.00011 -0.00002 3.31705 R2 3.23242 -0.00007 0.00054 -0.00045 0.00009 3.23251 R3 2.56419 0.00004 0.00023 -0.00017 0.00006 2.56425 R4 2.54035 -0.00006 -0.00041 0.00026 -0.00015 2.54020 R5 2.66897 -0.00005 -0.00001 0.00006 0.00005 2.66901 R6 1.84065 -0.00000 -0.00001 -0.00001 -0.00003 1.84062 R7 2.57224 -0.00010 0.00019 -0.00029 -0.00010 2.57214 R8 2.73824 -0.00004 -0.00026 0.00011 -0.00015 2.73809 R9 2.54255 0.00013 0.00001 0.00011 0.00012 2.54267 R10 2.45931 0.00002 -0.00029 0.00027 -0.00002 2.45929 R11 2.60377 0.00008 -0.00026 0.00019 -0.00007 2.60370 R12 2.50938 0.00003 0.00007 0.00002 0.00009 2.50948 R13 2.50467 -0.00002 -0.00022 0.00013 -0.00009 2.50458 R14 2.56160 0.00004 -0.00017 0.00013 -0.00004 2.56157 R15 2.20989 0.00014 -0.00017 0.00016 -0.00000 2.20989 R16 2.94437 0.00005 0.00030 -0.00025 0.00005 2.94443 R17 2.92140 0.00003 0.00013 -0.00003 0.00011 2.92150 R18 2.89032 0.00005 -0.00001 0.00009 0.00008 2.89040 R19 2.88164 -0.00001 0.00005 -0.00007 -0.00002 2.88162 R20 2.83747 -0.00001 0.00010 -0.00006 0.00004 2.83751 R21 2.07102 -0.00006 0.00035 -0.00025 0.00010 2.07112 R22 2.06694 -0.00002 0.00005 -0.00008 -0.00003 2.06691 R23 2.06122 -0.00003 0.00005 -0.00009 -0.00004 2.06118 R24 2.63670 -0.00006 -0.00002 -0.00002 -0.00004 2.63666 R25 2.63885 0.00014 -0.00022 0.00025 0.00003 2.63889 R26 2.06155 0.00004 -0.00016 0.00016 0.00001 2.06155 R27 2.06551 -0.00003 0.00003 -0.00008 -0.00006 2.06546 R28 2.06393 -0.00002 0.00001 -0.00004 -0.00003 2.06390 R29 2.61742 -0.00004 -0.00010 0.00001 -0.00009 2.61733 R30 2.62908 -0.00006 0.00005 -0.00006 -0.00001 2.62906 R31 2.04994 -0.00002 0.00006 -0.00006 0.00000 2.04994 R32 2.60165 -0.00001 -0.00003 0.00003 0.00000 2.60165 R33 2.76640 -0.00001 0.00018 -0.00011 0.00007 2.76647 R34 2.62166 0.00003 0.00015 -0.00006 0.00010 2.62176 R35 2.04610 0.00001 0.00002 -0.00000 0.00001 2.04611 R36 2.62006 0.00007 -0.00006 0.00008 0.00001 2.62007 R37 2.04779 0.00002 0.00001 0.00000 0.00002 2.04781 R38 2.04360 -0.00005 0.00017 -0.00017 -0.00000 2.04360 R39 2.04232 -0.00001 0.00004 -0.00005 -0.00002 2.04230 R40 2.65414 0.00007 -0.00021 0.00023 0.00002 2.65416 R41 2.65312 0.00008 0.00005 0.00004 0.00009 2.65321 R42 2.04289 -0.00003 0.00011 -0.00013 -0.00002 2.04288 R43 2.61418 0.00000 -0.00013 0.00008 -0.00005 2.61413 R44 2.05144 -0.00006 0.00020 -0.00022 -0.00002 2.05142 R45 2.61657 -0.00005 -0.00004 -0.00001 -0.00005 2.61652 R46 2.04939 -0.00001 -0.00001 -0.00001 -0.00001 2.04937 R47 2.65475 0.00006 -0.00006 0.00011 0.00005 2.65479 R48 2.04996 -0.00002 0.00012 -0.00010 0.00002 2.04998 R49 2.65241 0.00006 -0.00012 0.00014 0.00002 2.65243 R50 2.05026 -0.00001 0.00013 -0.00010 0.00003 2.05029 R51 2.68998 -0.00011 0.00025 -0.00028 -0.00003 2.68994 A1 1.55813 -0.00002 0.00000 -0.00002 -0.00002 1.55811 A2 1.86413 0.00000 0.00016 -0.00026 -0.00010 1.86403 A3 2.09163 -0.00000 0.00026 -0.00015 0.00011 2.09174 A4 1.91219 -0.00001 -0.00005 0.00006 0.00001 1.91221 A5 2.26731 0.00002 -0.00035 0.00014 -0.00021 2.26710 A6 1.95074 -0.00004 0.00038 -0.00035 0.00003 1.95077 A7 1.78038 -0.00004 0.00040 -0.00048 -0.00008 1.78030 A8 1.78577 -0.00012 0.00087 -0.00094 -0.00007 1.78570 A9 1.86446 -0.00002 0.00078 -0.00068 0.00010 1.86456 A10 1.89855 0.00002 -0.00016 0.00008 -0.00008 1.89848 A11 1.93298 0.00001 -0.00025 0.00032 0.00007 1.93305 A12 1.92301 -0.00002 0.00017 -0.00025 -0.00008 1.92293 A13 1.91574 -0.00001 -0.00063 0.00029 -0.00035 1.91540 A14 1.92807 0.00002 0.00011 0.00021 0.00032 1.92839 A15 1.93811 0.00002 -0.00009 0.00015 0.00006 1.93817 A16 1.95792 0.00001 0.00014 -0.00017 -0.00003 1.95789 A17 1.85005 -0.00002 -0.00026 -0.00001 -0.00027 1.84977 A18 1.93004 -0.00003 0.00004 -0.00016 -0.00012 1.92992 A19 1.90601 0.00001 0.00019 0.00000 0.00020 1.90621 A20 1.87843 0.00002 -0.00003 0.00020 0.00017 1.87860 A21 1.93270 0.00002 -0.00004 -0.00002 -0.00007 1.93263 A22 1.90018 -0.00000 0.00036 -0.00027 0.00009 1.90027 A23 1.87513 -0.00001 -0.00017 0.00018 0.00002 1.87515 A24 1.89862 -0.00002 -0.00013 -0.00006 -0.00019 1.89843 A25 1.95640 0.00001 -0.00004 0.00028 0.00024 1.95664 A26 1.89986 -0.00001 0.00003 -0.00013 -0.00010 1.89976 A27 2.14014 0.00001 -0.00001 -0.00004 -0.00005 2.14009 A28 2.11312 0.00003 -0.00013 0.00017 0.00004 2.11316 A29 2.02987 -0.00003 0.00014 -0.00013 0.00002 2.02989 A30 1.92645 0.00003 -0.00075 0.00061 -0.00014 1.92631 A31 1.93241 -0.00000 0.00004 -0.00004 -0.00000 1.93240 A32 1.92726 -0.00002 0.00022 -0.00024 -0.00002 1.92724 A33 1.89482 -0.00001 0.00025 -0.00013 0.00012 1.89493 A34 1.89189 -0.00000 0.00011 -0.00011 -0.00001 1.89189 A35 1.88995 0.00001 0.00016 -0.00011 0.00006 1.89000 A36 1.98694 -0.00000 -0.00013 0.00013 0.00000 1.98695 A37 2.11184 -0.00002 0.00060 -0.00029 0.00032 2.11216 A38 2.18439 0.00002 -0.00048 0.00016 -0.00032 2.18407 A39 2.07767 -0.00003 -0.00003 -0.00006 -0.00009 2.07758 A40 2.04540 -0.00002 0.00018 -0.00010 0.00008 2.04548 A41 2.16005 0.00005 -0.00015 0.00016 0.00001 2.16006 A42 2.13359 0.00000 -0.00005 0.00004 -0.00001 2.13357 A43 2.05738 0.00001 -0.00054 0.00041 -0.00013 2.05725 A44 2.09220 -0.00001 0.00059 -0.00045 0.00015 2.09234 A45 2.00125 0.00001 -0.00009 0.00009 -0.00000 2.00125 A46 2.08191 0.00003 -0.00007 0.00011 0.00004 2.08195 A47 2.20002 -0.00004 0.00016 -0.00020 -0.00004 2.19999 A48 2.04552 -0.00001 0.00014 -0.00012 0.00002 2.04554 A49 2.11275 0.00001 0.00011 -0.00003 0.00008 2.11282 A50 2.12492 0.00000 -0.00025 0.00015 -0.00010 2.12482 A51 2.06613 -0.00000 0.00008 -0.00007 0.00001 2.06614 A52 2.12207 0.00000 0.00012 -0.00010 0.00002 2.12209 A53 2.09499 -0.00000 -0.00020 0.00017 -0.00003 2.09496 A54 1.93106 0.00006 -0.00044 0.00048 0.00004 1.93110 A55 2.13703 -0.00008 0.00006 -0.00030 -0.00024 2.13679 A56 2.21504 0.00001 0.00040 -0.00019 0.00021 2.21525 A57 1.92768 0.00005 -0.00017 0.00015 -0.00001 1.92766 A58 2.10451 -0.00004 0.00025 -0.00032 -0.00007 2.10444 A59 2.25097 -0.00000 -0.00009 0.00017 0.00008 2.25105 A60 2.06794 0.00002 -0.00003 0.00001 -0.00002 2.06792 A61 2.08403 -0.00001 0.00020 -0.00013 0.00006 2.08409 A62 2.13121 -0.00001 -0.00017 0.00013 -0.00004 2.13117 A63 2.12133 -0.00003 -0.00003 -0.00003 -0.00006 2.12127 A64 2.09217 0.00001 0.00001 0.00002 0.00003 2.09220 A65 2.06969 0.00003 0.00002 0.00001 0.00003 2.06972 A66 2.01512 0.00011 -0.00079 0.00088 0.00010 2.01522 A67 2.11563 -0.00006 0.00039 -0.00046 -0.00007 2.11556 A68 2.15240 -0.00005 0.00040 -0.00042 -0.00002 2.15237 A69 2.11168 -0.00001 0.00002 -0.00002 0.00000 2.11169 A70 2.09747 0.00002 -0.00013 0.00017 0.00004 2.09752 A71 2.07403 -0.00001 0.00011 -0.00016 -0.00005 2.07398 A72 2.11122 0.00001 -0.00024 0.00018 -0.00006 2.11117 A73 2.07337 0.00002 -0.00018 0.00022 0.00004 2.07340 A74 2.09859 -0.00003 0.00043 -0.00041 0.00002 2.09861 A75 2.09278 -0.00005 0.00020 -0.00022 -0.00002 2.09276 A76 2.09998 0.00000 0.00011 -0.00012 -0.00001 2.09996 A77 2.09043 0.00005 -0.00030 0.00034 0.00003 2.09047 A78 2.09293 -0.00005 0.00037 -0.00034 0.00003 2.09296 A79 2.10059 0.00001 -0.00002 0.00000 -0.00002 2.10057 A80 2.08967 0.00004 -0.00035 0.00034 -0.00001 2.08966 A81 2.08807 0.00009 -0.00036 0.00038 0.00001 2.08808 A82 2.09727 -0.00006 0.00008 -0.00012 -0.00004 2.09723 A83 2.09785 -0.00003 0.00029 -0.00026 0.00003 2.09788 A84 3.14161 0.00005 0.00314 -0.00159 0.00155 3.14316 A85 3.14212 -0.00001 -0.00006 -0.00021 -0.00026 3.14185 D1 0.00776 -0.00000 0.00003 -0.00009 -0.00007 0.00769 D2 -3.13043 -0.00000 0.00032 -0.00022 0.00011 -3.13033 D3 -0.00681 0.00000 0.00015 0.00011 0.00027 -0.00654 D4 -3.14028 0.00001 0.00136 -0.00022 0.00114 -3.13914 D5 -2.88226 0.00002 -0.00265 0.00082 -0.00184 -2.88409 D6 -0.80681 -0.00001 -0.00210 0.00018 -0.00192 -0.80873 D7 1.31534 0.00004 -0.00222 0.00070 -0.00152 1.31381 D8 3.00713 -0.00001 -0.00063 -0.00004 -0.00067 3.00646 D9 0.01569 -0.00002 0.00024 -0.00033 -0.00010 0.01559 D10 -1.03209 -0.00001 -0.00068 -0.00051 -0.00119 -1.03328 D11 1.05453 -0.00002 -0.00063 -0.00077 -0.00140 1.05313 D12 3.10933 -0.00004 -0.00050 -0.00096 -0.00146 3.10787 D13 1.92470 -0.00001 -0.00169 -0.00017 -0.00186 1.92283 D14 -2.27187 -0.00001 -0.00165 -0.00043 -0.00207 -2.27394 D15 -0.21707 -0.00003 -0.00151 -0.00062 -0.00213 -0.21920 D16 -0.02241 0.00002 -0.00022 0.00040 0.00019 -0.02223 D17 3.12910 0.00001 -0.00178 0.00095 -0.00083 3.12827 D18 -2.99404 0.00001 0.00069 0.00011 0.00080 -2.99324 D19 0.15748 0.00001 -0.00088 0.00066 -0.00022 0.15726 D20 -0.00632 -0.00000 -0.00021 0.00005 -0.00016 -0.00648 D21 3.13170 -0.00000 -0.00051 0.00018 -0.00034 3.13137 D22 0.00090 0.00000 0.00033 0.00004 0.00038 0.00128 D23 3.13970 0.00001 -0.00048 0.00039 -0.00009 3.13961 D24 -0.00450 0.00001 -0.00018 0.00016 -0.00002 -0.00453 D25 3.12864 0.00001 -0.00031 0.00028 -0.00003 3.12862 D26 0.01809 -0.00001 0.00010 -0.00029 -0.00019 0.01790 D27 -3.13398 -0.00001 0.00175 -0.00087 0.00088 -3.13309 D28 -0.00828 0.00000 0.00005 0.00008 0.00013 -0.00815 D29 -3.14123 0.00000 0.00018 -0.00005 0.00013 -3.14109 D30 -0.95202 0.00001 -0.00034 -0.00003 -0.00037 -0.95239 D31 1.21760 -0.00001 -0.00026 -0.00025 -0.00051 1.21709 D32 -3.02007 -0.00000 -0.00037 -0.00011 -0.00048 -3.02055 D33 -3.01149 0.00001 -0.00070 0.00040 -0.00030 -3.01179 D34 -0.84188 -0.00002 -0.00061 0.00018 -0.00043 -0.84231 D35 1.20364 -0.00000 -0.00073 0.00032 -0.00041 1.20323 D36 1.14468 0.00001 -0.00054 0.00011 -0.00042 1.14426 D37 -2.96889 -0.00002 -0.00045 -0.00011 -0.00056 -2.96945 D38 -0.92338 -0.00000 -0.00056 0.00003 -0.00053 -0.92391 D39 1.27994 0.00002 0.00130 0.00019 0.00148 1.28142 D40 -0.80762 0.00003 0.00096 0.00057 0.00153 -0.80609 D41 -2.90946 0.00004 0.00103 0.00059 0.00162 -2.90783 D42 -2.96490 -0.00000 0.00225 -0.00073 0.00151 -2.96338 D43 1.23073 0.00000 0.00191 -0.00035 0.00156 1.23229 D44 -0.87111 0.00001 0.00198 -0.00033 0.00165 -0.86945 D45 -0.84520 -0.00002 0.00164 -0.00040 0.00124 -0.84396 D46 -2.93276 -0.00002 0.00130 -0.00002 0.00128 -2.93148 D47 1.24859 -0.00000 0.00138 0.00000 0.00138 1.24997 D48 -3.05604 -0.00002 0.00190 -0.00048 0.00141 -3.05463 D49 0.07380 -0.00001 0.00237 -0.00026 0.00211 0.07590 D50 1.17265 0.00000 0.00147 -0.00002 0.00146 1.17411 D51 -1.98070 0.00001 0.00195 0.00021 0.00215 -1.97855 D52 -0.95135 0.00003 0.00160 -0.00003 0.00158 -0.94977 D53 2.17849 0.00004 0.00208 0.00020 0.00227 2.18076 D54 1.11529 0.00001 -0.00067 0.00003 -0.00065 1.11464 D55 -0.98329 0.00000 -0.00051 -0.00018 -0.00070 -0.98399 D56 -3.07630 0.00001 -0.00088 0.00013 -0.00076 -3.07706 D57 -1.07006 0.00001 -0.00082 0.00026 -0.00057 -1.07063 D58 3.11455 0.00000 -0.00066 0.00004 -0.00062 3.11394 D59 1.02154 0.00001 -0.00103 0.00035 -0.00067 1.02086 D60 -3.13394 -0.00000 -0.00093 0.00010 -0.00082 -3.13476 D61 1.05067 -0.00001 -0.00076 -0.00011 -0.00087 1.04980 D62 -1.04234 -0.00000 -0.00114 0.00020 -0.00093 -1.04327 D63 1.77711 -0.00000 -0.00384 0.00090 -0.00293 1.77418 D64 -1.36067 -0.00000 -0.00351 0.00077 -0.00274 -1.36342 D65 -2.33199 0.00001 -0.00383 0.00086 -0.00297 -2.33496 D66 0.81342 0.00001 -0.00350 0.00072 -0.00278 0.81064 D67 -0.25136 0.00001 -0.00359 0.00089 -0.00270 -0.25405 D68 2.89405 0.00001 -0.00326 0.00076 -0.00250 2.89154 D69 -0.00180 0.00002 0.00006 0.00050 0.00056 -0.00124 D70 3.12697 0.00001 0.00002 0.00041 0.00043 3.12740 D71 -3.13216 0.00001 -0.00039 0.00029 -0.00010 -3.13227 D72 -0.00339 0.00001 -0.00043 0.00020 -0.00023 -0.00362 D73 -3.12975 -0.00001 -0.00038 -0.00013 -0.00052 -3.13026 D74 0.01810 -0.00001 -0.00048 -0.00014 -0.00062 0.01749 D75 0.00080 -0.00000 0.00006 0.00008 0.00014 0.00094 D76 -3.13453 -0.00000 -0.00004 0.00007 0.00003 -3.13450 D77 3.13274 -0.00001 0.00037 -0.00031 0.00006 3.13280 D78 -0.00691 -0.00000 0.00025 -0.00023 0.00001 -0.00689 D79 0.00375 -0.00000 0.00041 -0.00022 0.00019 0.00394 D80 -3.13590 0.00000 0.00028 -0.00014 0.00014 -3.13576 D81 0.00121 -0.00000 0.00031 -0.00032 -0.00001 0.00119 D82 -3.14056 0.00000 -0.00020 0.00019 -0.00001 -3.14057 D83 3.13642 -0.00000 0.00040 -0.00031 0.00009 3.13651 D84 -0.00534 0.00001 -0.00011 0.00020 0.00009 -0.00525 D85 0.00495 -0.00000 -0.00031 -0.00011 -0.00042 0.00453 D86 3.13755 -0.00001 -0.00164 0.00025 -0.00139 3.13616 D87 -3.13363 -0.00001 0.00057 -0.00049 0.00009 -3.13355 D88 -0.00103 -0.00001 -0.00076 -0.00013 -0.00088 -0.00192 D89 -3.11865 -0.00003 -0.00784 -0.00111 -0.00895 -3.12760 D90 0.02246 -0.00003 -0.00776 -0.00115 -0.00891 0.01355 D91 0.01980 -0.00003 -0.00876 -0.00073 -0.00948 0.01032 D92 -3.12227 -0.00003 -0.00868 -0.00076 -0.00944 -3.13171 D93 3.14148 -0.00001 0.00024 -0.00030 -0.00007 3.14141 D94 -0.00151 -0.00000 -0.00001 -0.00004 -0.00005 -0.00156 D95 -0.00207 -0.00001 0.00036 -0.00038 -0.00002 -0.00209 D96 3.13812 -0.00001 0.00011 -0.00011 -0.00000 3.13812 D97 3.13933 0.00001 -0.00058 0.00056 -0.00002 3.13932 D98 -0.00085 0.00001 -0.00033 0.00030 -0.00003 -0.00088 D99 -0.00209 0.00000 -0.00008 0.00006 -0.00002 -0.00211 D100 3.14091 -0.00000 0.00017 -0.00020 -0.00003 3.14088 D101 3.14137 -0.00000 -0.00045 -0.00002 -0.00047 3.14090 D102 0.00183 -0.00001 -0.00102 -0.00022 -0.00124 0.00059 D103 0.00025 -0.00000 -0.00052 0.00001 -0.00051 -0.00026 D104 -3.13929 -0.00001 -0.00109 -0.00019 -0.00128 -3.14057 D105 -3.14089 0.00000 0.00037 0.00004 0.00041 -3.14048 D106 0.00109 0.00000 0.00038 -0.00008 0.00031 0.00139 D107 0.00024 0.00000 0.00044 0.00001 0.00045 0.00069 D108 -3.14097 0.00000 0.00045 -0.00011 0.00035 -3.14062 D109 -0.00056 0.00000 0.00024 -0.00003 0.00021 -0.00035 D110 -3.14091 -0.00000 -0.00004 -0.00009 -0.00013 -3.14105 D111 3.13900 0.00001 0.00080 0.00017 0.00097 3.13997 D112 -0.00135 0.00000 0.00052 0.00011 0.00062 -0.00073 D113 -0.00040 -0.00000 -0.00009 -0.00002 -0.00010 -0.00050 D114 3.14130 -0.00000 -0.00019 0.00001 -0.00018 3.14112 D115 3.14081 0.00000 -0.00010 0.00011 0.00001 3.14081 D116 -0.00068 0.00000 -0.00020 0.00013 -0.00007 -0.00075 D117 0.00040 0.00000 0.00012 0.00002 0.00015 0.00055 D118 -3.14062 0.00000 -0.00007 0.00004 -0.00003 -3.14065 D119 3.14076 0.00000 0.00041 0.00008 0.00049 3.14125 D120 -0.00026 0.00000 0.00022 0.00010 0.00031 0.00005 D121 0.00008 -0.00000 -0.00020 -0.00000 -0.00020 -0.00012 D122 3.14109 -0.00000 -0.00001 -0.00002 -0.00002 3.14107 D123 3.14156 -0.00000 -0.00010 -0.00003 -0.00012 3.14144 D124 -0.00061 -0.00000 0.00009 -0.00004 0.00005 -0.00055 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.047924 0.000006 NO RMS Displacement 0.007179 0.000004 NO Predicted change in Energy=-1.047104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762052 -1.437522 2.595084 2 9 0 -3.563138 -1.047963 1.718024 3 9 0 -6.944447 -1.000368 -1.527986 4 8 0 -0.807211 0.401641 -1.191994 5 7 0 -2.264109 1.998063 0.866349 6 7 0 1.602649 -1.021900 0.198779 7 7 0 -2.041611 2.789760 -0.218247 8 7 0 -3.945862 3.410805 0.848001 9 7 0 8.796665 0.574983 -1.742010 10 6 0 -1.524221 -0.143489 -0.104082 11 6 0 -0.840483 -1.496998 0.254058 12 6 0 -1.432934 0.832735 1.091221 13 6 0 -2.985159 -0.387617 -0.485568 14 6 0 -0.756177 -2.407733 -0.966078 15 6 0 0.518570 -1.302117 0.862029 16 6 0 -3.939262 -0.825948 0.433293 17 6 0 -3.436602 -0.166191 -1.788338 18 6 0 2.691882 -0.889919 1.032166 19 6 0 -5.270939 -1.038949 0.117735 20 6 0 -4.762409 -0.367570 -2.158788 21 6 0 -3.405210 2.374081 1.472092 22 6 0 2.419118 -1.078672 2.368342 23 6 0 -5.657815 -0.801658 -1.193308 24 6 0 4.000677 -0.576601 0.455930 25 6 0 -3.079527 3.616949 -0.173963 26 6 0 5.145436 -0.447939 1.259453 27 6 0 4.129732 -0.398381 -0.930739 28 6 0 6.376854 -0.152374 0.702790 29 6 0 5.356906 -0.102777 -1.499762 30 6 0 6.493722 0.023014 -0.686168 31 6 0 7.758407 0.326148 -1.264884 32 1 0 -1.478761 -1.966505 1.011264 33 1 0 -0.393923 1.155478 1.203525 34 1 0 -1.761502 0.371894 2.023613 35 1 0 -0.118570 -1.960812 -1.730174 36 1 0 -1.748143 -2.573768 -1.393943 37 1 0 -0.335458 -3.377012 -0.689816 38 1 0 -1.072170 1.336165 -1.263852 39 1 0 -2.714413 0.168651 -2.525275 40 1 0 -5.975885 -1.374863 0.867781 41 1 0 -5.101026 -0.193275 -3.173318 42 1 0 -3.786577 1.874351 2.352043 43 1 0 3.092624 -1.034879 3.212422 44 1 0 -3.202920 4.400787 -0.908148 45 1 0 5.075383 -0.581387 2.334505 46 1 0 3.247850 -0.496050 -1.554311 47 1 0 7.254079 -0.055975 1.333646 48 1 0 5.445459 0.032520 -2.572613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430379 0.000000 3 F 8.751053 4.687440 0.000000 4 O 4.493002 4.262005 6.304299 0.000000 5 N 4.893815 3.419226 6.052189 2.984609 0.000000 6 N 2.573252 5.384621 8.719807 3.125402 4.951530 7 N 5.800455 4.559859 6.333900 2.859203 1.361116 8 N 6.980188 4.558951 5.839116 4.802893 2.196467 9 N 9.349629 12.937176 15.821193 9.621174 11.452922 10 C 3.766572 2.880161 5.669267 1.412382 2.464836 11 C 2.837615 3.123728 6.378142 2.386839 3.823227 12 C 3.497661 2.909928 6.371600 2.406334 1.448934 13 C 4.963296 2.371905 4.139814 2.421863 2.835324 14 C 3.991016 4.114901 6.371115 2.818904 5.004267 15 C 1.755306 4.178237 7.842184 2.979848 4.316771 16 C 5.210539 1.356943 3.592795 3.736077 3.311904 17 C 6.201562 3.617748 3.615053 2.755314 3.620234 18 C 2.542996 6.294495 9.971230 4.342657 5.738448 19 C 6.533996 2.340425 2.347448 4.869862 4.338766 20 C 7.366395 4.114712 2.357887 4.143666 4.581395 21 C 5.758081 3.434503 5.737035 4.211588 1.345521 22 C 1.710571 6.017578 10.142181 5.027575 5.801284 23 C 7.481372 3.595022 1.344217 4.997628 4.857763 24 C 3.975659 7.682862 11.131543 5.175751 6.785638 25 C 6.926256 5.057163 6.171758 4.066695 2.089963 26 C 4.687989 8.741258 12.419351 6.493488 7.812734 27 C 4.985230 8.161995 11.106599 5.008163 7.060714 28 C 6.062869 10.031761 13.533385 7.450364 8.906030 29 C 6.297777 9.529675 12.334089 6.192374 8.251781 30 C 6.764009 10.395555 13.503346 7.328222 9.111023 31 C 8.182840 11.788270 14.764917 8.566261 10.382114 32 H 2.794558 2.384922 6.103682 3.303549 4.044202 33 H 3.161702 3.894070 7.417424 2.545111 2.078758 34 H 3.157355 2.314146 6.431165 3.354353 2.058228 35 H 4.444906 4.958670 6.896081 2.518937 5.197881 36 H 4.848141 3.912368 5.430942 3.127170 5.126089 37 H 3.969474 4.651890 7.073168 3.840957 5.918850 38 H 5.094026 4.558571 6.325566 0.974014 2.529146 39 H 6.394035 4.495116 4.500486 2.338663 3.879772 40 H 6.956098 2.578977 2.611141 5.840705 5.015368 41 H 8.318551 5.198155 2.599368 4.766174 5.400830 42 H 5.631838 2.998637 5.769816 4.858569 2.130845 43 H 2.444339 6.821478 11.100246 6.055674 6.587670 44 H 7.879054 6.059325 6.599674 4.670456 3.131020 45 H 4.405190 8.673050 12.632130 6.928741 7.916893 46 H 4.927783 7.576433 10.204800 4.169010 6.516279 47 H 6.756206 10.869406 14.514785 8.460063 9.748505 48 H 7.127442 10.036525 12.476693 6.413910 8.667598 6 7 8 9 10 6 N 0.000000 7 N 5.289924 0.000000 8 N 7.131363 2.269087 0.000000 9 N 7.620404 11.166705 13.308720 0.000000 10 C 3.262000 2.980717 4.404976 10.474717 0.000000 11 C 2.489512 4.476837 5.838037 10.057436 1.558123 12 C 3.667545 2.432107 3.608380 10.617830 1.545993 13 C 4.681733 3.325277 4.138763 11.887667 1.529533 14 C 2.973463 5.406064 6.878979 10.037701 2.541600 15 C 1.301403 4.946209 6.491763 8.878703 2.539446 16 C 5.550330 4.135085 4.257006 12.996090 2.566504 17 C 5.484061 3.626132 4.472642 12.255787 2.548418 18 C 1.377818 6.124502 7.911371 6.863698 4.429870 19 C 6.874087 5.020006 4.699939 14.281488 3.858620 20 C 6.819108 4.597519 4.897310 13.598184 3.841600 21 C 6.183257 2.211208 1.325364 12.745704 3.515765 22 C 2.318803 6.446185 7.935981 7.765479 4.747354 23 C 7.395995 5.189023 4.984232 14.530251 4.325066 24 C 2.452541 6.949543 8.899472 5.399869 5.570072 25 C 6.601562 1.327957 1.355523 12.359460 4.069981 26 C 3.742433 8.019971 9.884882 4.835972 6.814415 27 C 2.837382 6.982648 9.104342 4.835893 5.719748 28 C 4.878846 8.965211 10.921346 3.515904 7.942173 29 C 4.221880 8.046558 10.217570 3.514254 7.021360 30 C 5.079131 8.984751 11.082225 2.592878 8.040769 31 C 6.469382 10.158995 12.286957 1.169422 9.366707 32 H 3.323778 4.944750 5.918505 10.937278 2.137627 33 H 3.120383 2.721615 4.222460 9.668509 2.162111 34 H 4.073106 3.309150 3.922814 11.211425 2.202046 35 H 2.750456 5.343402 7.081625 9.268862 2.814728 36 H 4.021550 5.498711 6.758062 11.010393 2.760460 37 H 3.176856 6.415794 7.840559 10.006051 3.494555 38 H 3.854143 2.036183 4.125792 9.909689 1.933596 39 H 5.241651 3.556016 4.838080 11.544849 2.715910 40 H 7.616189 5.831128 5.198461 15.127496 4.719970 41 H 7.549630 5.195283 5.522210 13.992308 4.713409 42 H 6.486029 3.238714 2.155969 13.296150 3.901599 43 H 3.361881 7.263452 8.654183 7.724904 5.754045 44 H 7.329687 2.102382 2.148509 12.622287 4.910702 45 H 4.100642 8.278453 9.976480 5.639424 7.049343 46 H 2.461002 6.368674 8.531360 5.654351 5.000013 47 H 5.844622 9.844615 11.734270 3.498191 8.895689 48 H 4.853823 8.318752 10.550371 3.494961 7.396017 11 12 13 14 15 11 C 0.000000 12 C 2.545485 0.000000 13 C 2.525353 2.526841 0.000000 14 C 1.524886 3.897578 3.046329 0.000000 15 C 1.501544 2.901463 3.863735 2.487839 0.000000 16 C 3.175667 3.076650 1.395260 3.819988 4.503645 17 C 3.561216 3.647519 1.396438 3.589610 4.894707 18 C 3.667643 4.470473 5.897849 4.264487 2.218590 19 C 4.456156 4.379630 2.452141 4.840589 5.843086 20 C 4.741196 4.805070 2.441042 4.651314 6.155279 21 C 4.800696 2.531933 3.411136 5.985633 5.411346 22 C 3.907709 4.485846 6.150493 4.792416 2.435362 23 C 5.077898 5.073454 2.795606 5.163058 6.528599 24 C 4.932009 5.649243 7.051528 5.291768 3.579994 25 C 5.599014 3.473299 4.017779 6.505550 6.181973 26 C 6.159755 6.703982 8.315968 6.604757 4.721806 27 C 5.226255 6.045430 7.128813 5.283072 4.131736 28 C 7.355224 7.881250 9.440065 7.664978 5.972165 29 C 6.589945 7.327366 8.408316 6.554954 5.515974 30 C 7.548843 8.163739 9.489892 7.651661 6.313107 31 C 8.920312 9.502032 10.795416 8.947711 7.719472 32 H 1.095991 2.800756 2.646248 2.150975 2.110217 33 H 2.852460 1.093763 3.456686 4.187466 2.643678 34 H 2.733561 1.090728 2.893127 4.204196 3.057830 35 H 2.161819 4.182311 3.498760 1.090928 2.749426 36 H 2.167761 4.228435 2.671070 1.092992 3.441583 37 H 2.163424 4.700906 3.999890 1.092167 2.728146 38 H 3.222505 2.435151 2.690107 3.768991 3.743041 39 H 3.743086 3.893872 2.131465 3.592150 4.908072 40 H 5.173386 5.055870 3.427922 5.628074 6.494866 41 H 5.621283 5.717857 3.426173 5.352891 7.006670 42 H 4.944391 2.866055 3.716289 6.207213 5.553772 43 H 4.943157 5.335555 7.143775 5.844473 3.495929 44 H 6.458768 4.456604 4.811944 7.235043 7.036059 45 H 6.337514 6.775226 8.541821 6.945249 4.842746 46 H 4.581110 5.538433 6.324901 4.475799 3.733284 47 H 8.292406 8.735718 10.404880 8.659313 6.866031 48 H 7.059926 7.834303 8.695263 6.855368 6.152418 16 17 18 19 20 16 C 0.000000 17 C 2.371410 0.000000 18 C 6.658439 6.785083 0.000000 19 C 1.385031 2.785608 8.016540 0.000000 20 C 2.758000 1.391241 8.125362 2.427325 0.000000 21 C 3.406538 4.133324 6.929774 4.118738 4.747835 22 C 6.651110 7.238789 1.376733 8.012726 8.519090 23 C 2.366399 2.385721 8.641641 1.387376 1.386483 24 C 7.943885 7.779351 1.463953 9.289295 9.147247 25 C 4.565877 4.128662 7.421305 5.154101 4.758993 26 C 9.130014 9.111520 2.503384 10.495413 10.481233 27 C 8.194636 7.618320 2.482341 9.480625 8.976594 28 C 10.341594 10.124714 3.772463 11.696127 11.502961 29 C 9.522521 8.798471 3.759335 10.790913 10.144209 30 C 10.527159 9.993094 4.270843 11.839817 11.358770 31 C 11.876303 11.218049 5.694289 13.173420 12.571840 32 H 2.772902 3.861611 4.307405 4.004918 4.836132 33 H 4.133851 4.467208 3.706104 5.457081 5.719134 34 H 2.950692 4.198388 4.733685 4.235445 5.200455 35 H 4.534996 3.772716 4.083623 5.550811 4.928222 36 H 3.345844 2.966963 5.332464 4.129278 3.812886 37 H 4.555953 4.597088 4.279678 5.520657 5.550903 38 H 3.971806 2.850035 4.939153 5.017928 4.161909 39 H 3.352999 1.084782 6.557743 3.870352 2.148519 40 H 2.153584 3.868309 8.682879 1.082755 3.412812 41 H 3.841564 2.165459 8.882614 3.402214 1.083656 42 H 3.316101 4.629151 7.166149 3.960149 5.130892 43 H 7.564035 8.270007 2.221514 8.917751 9.539222 44 H 5.446138 4.656890 8.155064 5.909303 5.170429 45 H 9.216195 9.467002 2.733561 10.591026 10.817466 46 H 7.464179 6.696677 2.674714 8.698290 8.034062 47 H 11.255860 11.137756 4.647579 12.622233 12.517595 48 H 9.891684 8.918833 4.628986 11.100775 10.224084 21 22 23 24 25 21 C 0.000000 22 C 6.829902 0.000000 23 C 4.718464 8.831700 0.000000 24 C 8.036559 2.531941 9.800872 0.000000 25 C 2.088130 7.664676 5.216389 8.252994 0.000000 26 C 9.006806 3.010028 11.083834 1.404520 9.285903 27 C 8.380663 3.777953 9.799370 1.404018 8.286676 28 C 10.132304 4.392694 12.200410 2.426339 10.217613 29 C 9.578174 4.954311 11.041124 2.426643 9.314907 30 C 10.400695 5.210196 12.190042 2.806991 10.238448 31 C 11.675248 6.609225 13.463732 4.230448 11.378940 32 H 4.771190 4.221773 4.866363 5.680183 5.928083 33 H 3.259597 3.776430 6.106041 4.782417 3.894712 34 H 2.648529 4.438531 5.187201 6.046485 4.134841 35 H 6.312512 4.900598 5.684637 4.864493 6.503881 36 H 5.953255 5.810005 4.297228 6.360789 6.448714 37 H 6.868210 4.714063 5.934091 5.287448 7.530704 38 H 3.742424 5.586891 5.059980 5.687715 3.227896 39 H 4.617366 7.201141 3.373314 7.384810 4.189598 40 H 4.585645 8.533199 2.162827 10.016918 5.864495 41 H 5.571979 9.383309 2.144897 9.806089 5.253608 42 H 1.081427 6.872500 4.819965 8.381154 3.149170 43 H 7.541327 1.080741 9.799746 2.938168 8.438160 44 H 3.132731 8.506889 5.759623 8.861541 1.081044 45 H 9.022140 2.702626 11.300244 2.164269 9.508995 46 H 7.852387 4.051352 8.918216 2.148094 7.671884 47 H 10.933654 5.049095 13.177957 3.409701 11.070080 48 H 10.008841 5.899705 11.219671 3.410351 9.553901 26 27 28 29 30 26 C 0.000000 27 C 2.414757 0.000000 28 C 1.383337 2.788995 0.000000 29 C 2.788750 1.384603 2.427754 0.000000 30 C 2.413527 2.413677 1.404857 1.403606 0.000000 31 C 3.714715 3.715357 2.451411 2.450786 1.423458 32 H 6.800561 6.138859 8.068266 7.516986 8.390468 33 H 5.767025 5.237654 6.914090 6.477886 7.231395 34 H 6.997275 6.635372 8.261493 7.956835 8.695594 35 H 6.239905 4.596559 7.168005 5.786728 6.981971 36 H 7.686422 6.284606 8.733556 7.523211 8.670211 37 H 6.513012 5.372914 7.575802 6.616618 7.628754 38 H 6.943250 5.493579 7.846744 6.592361 7.700702 39 H 8.745375 7.050277 9.652699 8.140734 9.391128 40 H 11.166754 10.310756 12.414180 11.647129 12.643573 41 H 11.167108 9.501481 12.114769 10.591380 11.860476 42 H 9.293419 8.866223 10.493949 10.116754 10.878544 43 H 2.893549 4.318160 4.226492 5.310411 5.280683 44 H 9.894629 8.763579 10.728395 9.690341 10.641383 45 H 1.085566 3.404345 2.130815 3.874265 3.391379 46 H 3.394174 1.084480 3.873407 2.146103 3.399821 47 H 2.146047 3.873787 1.084803 3.410228 2.159636 48 H 3.873705 2.147688 3.410271 1.084969 2.158153 31 32 33 34 35 31 C 0.000000 32 H 9.785826 0.000000 33 H 8.558114 3.310681 0.000000 34 H 10.071990 2.563767 1.776744 0.000000 35 H 8.215440 3.060333 4.288784 4.715047 0.000000 36 H 9.939852 2.495267 4.742154 4.511851 1.773210 37 H 8.919347 2.488041 4.912395 4.842582 1.770596 38 H 8.888151 4.031017 2.565271 3.494628 3.463649 39 H 10.549567 4.311941 4.501383 4.652067 3.450391 40 H 14.002589 4.538144 6.137886 4.706180 6.434350 41 H 13.010647 5.811701 6.567550 6.203219 5.480120 42 H 12.196957 4.677165 3.653214 2.542867 6.695315 43 H 6.608192 5.158545 4.581413 5.191803 5.966438 44 H 11.699599 6.870172 4.783477 5.186992 7.117505 45 H 4.580157 6.828348 5.848857 6.910022 6.738070 46 H 4.594007 5.575416 4.857542 6.216790 3.675492 47 H 2.674458 8.945197 7.744449 9.052063 8.208006 48 H 2.673220 8.048919 7.044050 8.554575 5.970049 36 37 38 39 40 36 H 0.000000 37 H 1.771066 0.000000 38 H 3.970068 4.804821 0.000000 39 H 3.120009 4.647587 2.377234 0.000000 40 H 4.942326 6.184588 5.994994 4.953026 0.000000 41 H 4.480486 6.246167 4.713484 2.499374 4.300234 42 H 6.162255 6.981400 4.553278 5.277042 4.189689 43 H 6.857099 5.697789 6.557773 8.251748 9.372875 44 H 7.141203 8.292416 3.749470 4.556831 6.648413 45 H 8.026918 6.799945 7.376828 9.212001 11.176378 46 H 5.413185 4.678396 4.701484 6.077268 9.576854 47 H 9.737506 8.527882 8.832411 10.691706 13.303701 48 H 7.741440 6.970569 6.774351 8.161145 12.011001 41 42 43 44 45 41 H 0.000000 42 H 6.044209 0.000000 43 H 10.422182 7.518463 0.000000 44 H 5.462527 4.165619 9.282211 0.000000 45 H 11.577826 9.195939 2.215339 10.191524 0.000000 46 H 8.509794 8.388180 4.799602 8.124590 4.297680 47 H 13.152194 11.254305 4.669664 11.586078 2.454484 48 H 10.565991 10.624268 6.335756 9.830903 4.959199 46 47 48 46 H 0.000000 47 H 4.958209 0.000000 48 H 2.479074 4.305555 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936402 0.0605039 0.0593999 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7211785245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000103 -0.000007 0.000090 Rot= 1.000000 -0.000082 -0.000013 0.000055 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3422 3126. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2745 1898. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28987918 A.U. after 8 cycles NFock= 8 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 0.000099059 -0.000029143 0.000147114 2 9 -0.000007467 0.000010755 0.000028715 3 9 0.000017636 0.000000903 -0.000015554 4 8 -0.000055889 -0.000040617 0.000032597 5 7 0.000093607 -0.000025615 -0.000022708 6 7 -0.000038573 0.000023836 -0.000073989 7 7 0.000054432 -0.000006314 0.000018498 8 7 -0.000129818 0.000068501 0.000055423 9 7 0.000147812 0.000025118 -0.000020692 10 6 -0.000025166 0.000114892 -0.000070661 11 6 -0.000009350 -0.000102655 0.000115840 12 6 -0.000061855 -0.000041001 0.000013791 13 6 0.000038486 -0.000043122 0.000176092 14 6 -0.000012789 0.000013254 0.000033469 15 6 -0.000030498 0.000008600 -0.000187532 16 6 -0.000006689 0.000020221 -0.000131656 17 6 -0.000080853 0.000007029 -0.000123612 18 6 0.000095832 -0.000013097 0.000051343 19 6 0.000000817 -0.000021750 0.000030304 20 6 0.000097327 0.000051332 -0.000027563 21 6 -0.000125296 0.000006825 -0.000026256 22 6 -0.000072771 -0.000003087 -0.000040348 23 6 -0.000053273 -0.000023066 0.000058229 24 6 -0.000057871 -0.000004908 0.000016300 25 6 0.000063325 -0.000063489 0.000013691 26 6 -0.000006929 -0.000010848 0.000107956 27 6 0.000028969 -0.000001543 0.000003385 28 6 0.000124345 0.000011034 0.000052621 29 6 -0.000017013 0.000013058 -0.000154758 30 6 0.000030641 -0.000001775 0.000051588 31 6 -0.000250022 -0.000034033 0.000017438 32 1 0.000038947 0.000049073 -0.000052350 33 1 -0.000013885 0.000000711 -0.000026415 34 1 0.000054623 0.000024432 -0.000003340 35 1 0.000022207 -0.000006739 -0.000039837 36 1 0.000019552 0.000005297 -0.000002765 37 1 -0.000008642 0.000011476 0.000003215 38 1 0.000041460 -0.000000272 0.000029718 39 1 -0.000025886 0.000007733 -0.000003794 40 1 0.000001386 0.000001877 0.000002598 41 1 -0.000000719 0.000000416 -0.000011332 42 1 0.000055887 0.000016520 -0.000008800 43 1 -0.000021065 -0.000019395 0.000002695 44 1 0.000006106 -0.000020257 0.000020630 45 1 0.000010654 0.000019038 -0.000048749 46 1 0.000016631 0.000006074 -0.000014319 47 1 -0.000033795 -0.000006143 0.000002992 48 1 -0.000013626 0.000000863 0.000020788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250022 RMS 0.000058168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145138 RMS 0.000031218 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.12D-06 DEPred=-1.05D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5573D-02 Trust test= 1.07D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00390 0.00473 0.00695 0.00865 Eigenvalues --- 0.00991 0.01049 0.01286 0.01499 0.01668 Eigenvalues --- 0.01715 0.01767 0.01798 0.01803 0.01961 Eigenvalues --- 0.02034 0.02044 0.02118 0.02126 0.02137 Eigenvalues --- 0.02160 0.02171 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02233 0.02242 0.02259 0.02262 Eigenvalues --- 0.02272 0.02335 0.02422 0.02460 0.02560 Eigenvalues --- 0.02741 0.02809 0.03901 0.04922 0.05026 Eigenvalues --- 0.05402 0.05642 0.05674 0.05728 0.05926 Eigenvalues --- 0.06705 0.07477 0.08978 0.09293 0.12754 Eigenvalues --- 0.14982 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16055 0.16132 0.16241 0.16993 Eigenvalues --- 0.17359 0.18925 0.19102 0.22013 0.22310 Eigenvalues --- 0.22442 0.22865 0.23317 0.23672 0.24169 Eigenvalues --- 0.24238 0.24464 0.24874 0.24992 0.24999 Eigenvalues --- 0.25082 0.25237 0.25502 0.26132 0.27411 Eigenvalues --- 0.27650 0.28318 0.28865 0.29460 0.30025 Eigenvalues --- 0.31478 0.32212 0.32917 0.33845 0.34335 Eigenvalues --- 0.34474 0.34541 0.34636 0.34981 0.35167 Eigenvalues --- 0.35341 0.35374 0.35414 0.35493 0.35547 Eigenvalues --- 0.35630 0.35670 0.35857 0.35908 0.36496 Eigenvalues --- 0.37200 0.39095 0.41423 0.41993 0.42254 Eigenvalues --- 0.42924 0.43391 0.44679 0.45361 0.45961 Eigenvalues --- 0.46660 0.46767 0.47062 0.47431 0.47517 Eigenvalues --- 0.48005 0.48119 0.49076 0.50061 0.52046 Eigenvalues --- 0.52730 0.53354 0.55212 0.55866 0.59875 Eigenvalues --- 0.61746 0.65013 1.23748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.42468871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15861 0.62702 -0.49604 -0.04934 -0.25219 RFO-DIIS coefs: -0.07257 0.00424 0.01872 0.04035 0.02119 Iteration 1 RMS(Cart)= 0.00485788 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31705 0.00013 0.00012 0.00001 0.00013 3.31718 R2 3.23251 -0.00009 0.00035 -0.00035 0.00000 3.23251 R3 2.56425 0.00002 0.00023 -0.00016 0.00007 2.56432 R4 2.54020 -0.00001 -0.00038 0.00026 -0.00013 2.54007 R5 2.66901 -0.00007 -0.00012 0.00010 -0.00002 2.66899 R6 1.84062 -0.00002 -0.00002 -0.00001 -0.00003 1.84059 R7 2.57214 -0.00007 0.00007 -0.00014 -0.00007 2.57207 R8 2.73809 -0.00003 -0.00031 0.00016 -0.00015 2.73794 R9 2.54267 0.00010 0.00012 -0.00000 0.00012 2.54279 R10 2.45929 0.00004 -0.00023 0.00022 -0.00001 2.45928 R11 2.60370 0.00009 -0.00012 0.00014 0.00002 2.60372 R12 2.50948 -0.00000 0.00006 -0.00001 0.00005 2.50952 R13 2.50458 0.00002 -0.00022 0.00017 -0.00004 2.50453 R14 2.56157 0.00007 -0.00008 0.00010 0.00002 2.56159 R15 2.20989 0.00015 -0.00009 0.00011 0.00003 2.20991 R16 2.94443 0.00007 0.00036 -0.00019 0.00017 2.94460 R17 2.92150 -0.00001 0.00012 -0.00007 0.00004 2.92155 R18 2.89040 0.00002 0.00021 -0.00012 0.00009 2.89049 R19 2.88162 -0.00002 0.00008 -0.00008 -0.00000 2.88161 R20 2.83751 -0.00002 0.00005 -0.00003 0.00002 2.83753 R21 2.07112 -0.00008 0.00017 -0.00016 0.00000 2.07113 R22 2.06691 -0.00002 0.00003 -0.00005 -0.00003 2.06689 R23 2.06118 -0.00003 -0.00003 -0.00003 -0.00006 2.06112 R24 2.63666 -0.00004 -0.00000 -0.00004 -0.00005 2.63661 R25 2.63889 0.00013 -0.00002 0.00012 0.00011 2.63899 R26 2.06155 0.00003 -0.00007 0.00009 0.00003 2.06158 R27 2.06546 -0.00002 -0.00003 -0.00003 -0.00006 2.06540 R28 2.06390 -0.00001 -0.00002 -0.00001 -0.00003 2.06387 R29 2.61733 -0.00001 -0.00012 0.00005 -0.00007 2.61726 R30 2.62906 -0.00006 -0.00003 -0.00002 -0.00005 2.62902 R31 2.04994 -0.00001 0.00002 -0.00003 -0.00001 2.04993 R32 2.60165 -0.00001 -0.00004 0.00002 -0.00002 2.60163 R33 2.76647 -0.00003 0.00015 -0.00011 0.00003 2.76651 R34 2.62176 0.00000 0.00015 -0.00008 0.00007 2.62183 R35 2.04611 0.00000 0.00003 -0.00001 0.00001 2.04612 R36 2.62007 0.00007 0.00000 0.00005 0.00005 2.62012 R37 2.04781 0.00001 0.00004 -0.00001 0.00002 2.04784 R38 2.04360 -0.00004 0.00008 -0.00010 -0.00002 2.04358 R39 2.04230 -0.00001 0.00003 -0.00004 -0.00001 2.04229 R40 2.65416 0.00006 -0.00009 0.00014 0.00005 2.65421 R41 2.65321 0.00005 0.00016 -0.00005 0.00011 2.65332 R42 2.04288 -0.00003 0.00004 -0.00006 -0.00002 2.04286 R43 2.61413 0.00003 -0.00012 0.00009 -0.00002 2.61410 R44 2.05142 -0.00005 0.00010 -0.00014 -0.00004 2.05138 R45 2.61652 -0.00002 -0.00010 0.00004 -0.00006 2.61646 R46 2.04937 -0.00001 -0.00004 0.00002 -0.00002 2.04935 R47 2.65479 0.00005 0.00003 0.00004 0.00007 2.65487 R48 2.04998 -0.00003 0.00008 -0.00008 -0.00000 2.04998 R49 2.65243 0.00005 -0.00004 0.00008 0.00004 2.65247 R50 2.05029 -0.00002 0.00010 -0.00009 0.00001 2.05030 R51 2.68994 -0.00009 0.00008 -0.00016 -0.00008 2.68986 A1 1.55811 -0.00001 -0.00003 0.00001 -0.00002 1.55809 A2 1.86403 0.00001 0.00006 -0.00009 -0.00002 1.86400 A3 2.09174 -0.00005 0.00009 -0.00010 -0.00000 2.09174 A4 1.91221 0.00000 0.00002 -0.00001 0.00001 1.91222 A5 2.26710 0.00005 -0.00021 0.00012 -0.00009 2.26700 A6 1.95077 -0.00004 0.00027 -0.00025 0.00002 1.95079 A7 1.78030 -0.00002 0.00016 -0.00019 -0.00003 1.78027 A8 1.78570 -0.00010 0.00049 -0.00052 -0.00003 1.78567 A9 1.86456 -0.00002 0.00047 -0.00040 0.00007 1.86463 A10 1.89848 0.00000 -0.00024 0.00012 -0.00011 1.89836 A11 1.93305 0.00001 -0.00017 0.00017 0.00001 1.93306 A12 1.92293 -0.00000 -0.00003 -0.00004 -0.00008 1.92286 A13 1.91540 0.00001 -0.00041 0.00023 -0.00018 1.91522 A14 1.92839 0.00000 0.00037 -0.00009 0.00028 1.92867 A15 1.93817 0.00001 0.00003 0.00007 0.00009 1.93826 A16 1.95789 0.00001 0.00003 -0.00004 -0.00001 1.95788 A17 1.84977 -0.00001 -0.00028 0.00008 -0.00021 1.84957 A18 1.92992 -0.00003 -0.00006 -0.00007 -0.00014 1.92978 A19 1.90621 0.00000 0.00026 -0.00011 0.00015 1.90636 A20 1.87860 0.00001 0.00003 0.00009 0.00012 1.87872 A21 1.93263 -0.00003 -0.00008 -0.00004 -0.00012 1.93251 A22 1.90027 -0.00000 0.00016 -0.00018 -0.00002 1.90025 A23 1.87515 0.00002 0.00004 0.00010 0.00014 1.87529 A24 1.89843 -0.00000 -0.00019 -0.00001 -0.00020 1.89823 A25 1.95664 0.00003 0.00013 0.00016 0.00029 1.95693 A26 1.89976 -0.00001 -0.00005 -0.00004 -0.00009 1.89966 A27 2.14009 0.00004 0.00020 -0.00015 0.00005 2.14014 A28 2.11316 -0.00000 -0.00019 0.00018 -0.00001 2.11315 A29 2.02989 -0.00004 -0.00000 -0.00003 -0.00003 2.02985 A30 1.92631 0.00004 -0.00051 0.00046 -0.00004 1.92627 A31 1.93240 0.00000 0.00005 -0.00002 0.00003 1.93243 A32 1.92724 -0.00002 0.00010 -0.00016 -0.00005 1.92719 A33 1.89493 -0.00002 0.00020 -0.00012 0.00007 1.89501 A34 1.89189 -0.00001 0.00007 -0.00009 -0.00002 1.89186 A35 1.89000 0.00000 0.00011 -0.00009 0.00002 1.89002 A36 1.98695 -0.00001 -0.00011 0.00009 -0.00003 1.98692 A37 2.11216 -0.00004 0.00042 -0.00025 0.00017 2.11233 A38 2.18407 0.00005 -0.00031 0.00016 -0.00014 2.18393 A39 2.07758 -0.00001 0.00004 -0.00009 -0.00005 2.07753 A40 2.04548 -0.00004 -0.00001 0.00001 -0.00001 2.04547 A41 2.16006 0.00005 -0.00003 0.00009 0.00006 2.16012 A42 2.13357 0.00000 0.00001 -0.00001 -0.00000 2.13357 A43 2.05725 0.00002 -0.00046 0.00037 -0.00008 2.05717 A44 2.09234 -0.00002 0.00045 -0.00036 0.00008 2.09243 A45 2.00125 0.00001 -0.00006 0.00006 -0.00000 2.00125 A46 2.08195 0.00002 0.00003 0.00004 0.00007 2.08202 A47 2.19999 -0.00003 0.00002 -0.00009 -0.00007 2.19992 A48 2.04554 -0.00001 0.00011 -0.00011 -0.00000 2.04554 A49 2.11282 0.00000 0.00010 -0.00004 0.00006 2.11288 A50 2.12482 0.00001 -0.00021 0.00015 -0.00006 2.12477 A51 2.06614 0.00000 0.00007 -0.00005 0.00002 2.06616 A52 2.12209 -0.00000 0.00011 -0.00010 0.00002 2.12210 A53 2.09496 -0.00000 -0.00018 0.00015 -0.00003 2.09492 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-2.96338 -0.00003 0.00145 -0.00044 0.00101 -2.96238 D43 1.23229 -0.00000 0.00142 -0.00019 0.00123 1.23352 D44 -0.86945 -0.00000 0.00153 -0.00024 0.00130 -0.86816 D45 -0.84396 -0.00001 0.00116 -0.00025 0.00092 -0.84305 D46 -2.93148 0.00001 0.00114 0.00000 0.00114 -2.93034 D47 1.24997 0.00001 0.00125 -0.00004 0.00121 1.25117 D48 -3.05463 -0.00001 0.00124 -0.00021 0.00104 -3.05359 D49 0.07590 -0.00000 0.00179 -0.00025 0.00154 0.07744 D50 1.17411 0.00001 0.00101 0.00004 0.00106 1.17516 D51 -1.97855 0.00001 0.00156 -0.00000 0.00156 -1.97699 D52 -0.94977 0.00000 0.00108 0.00001 0.00109 -0.94868 D53 2.18076 0.00001 0.00163 -0.00004 0.00159 2.18235 D54 1.11464 0.00001 -0.00023 0.00002 -0.00021 1.11443 D55 -0.98399 -0.00000 -0.00018 -0.00012 -0.00029 -0.98428 D56 -3.07706 0.00001 -0.00041 0.00011 -0.00030 -3.07736 D57 -1.07063 0.00001 -0.00024 0.00008 -0.00017 -1.07079 D58 3.11394 -0.00000 -0.00019 -0.00006 -0.00025 3.11369 D59 1.02086 0.00001 -0.00042 0.00017 -0.00026 1.02061 D60 -3.13476 0.00001 -0.00040 0.00008 -0.00032 -3.13508 D61 1.04980 -0.00000 -0.00035 -0.00005 -0.00040 1.04940 D62 -1.04327 0.00001 -0.00058 0.00017 -0.00041 -1.04368 D63 1.77418 0.00001 -0.00249 0.00108 -0.00142 1.77276 D64 -1.36342 0.00001 -0.00242 0.00095 -0.00147 -1.36489 D65 -2.33496 0.00002 -0.00248 0.00108 -0.00140 -2.33636 D66 0.81064 0.00002 -0.00241 0.00095 -0.00146 0.80918 D67 -0.25405 0.00001 -0.00218 0.00095 -0.00123 -0.25528 D68 2.89154 0.00001 -0.00211 0.00082 -0.00129 2.89025 D69 -0.00124 0.00002 0.00039 0.00022 0.00060 -0.00064 D70 3.12740 0.00001 0.00025 0.00020 0.00045 3.12785 D71 -3.13227 0.00001 -0.00014 0.00026 0.00012 -3.13214 D72 -0.00362 0.00001 -0.00027 0.00024 -0.00003 -0.00365 D73 -3.13026 -0.00001 -0.00052 0.00003 -0.00049 -3.13075 D74 0.01749 -0.00001 -0.00064 0.00008 -0.00056 0.01692 D75 0.00094 -0.00001 -0.00001 -0.00001 -0.00002 0.00092 D76 -3.13450 -0.00001 -0.00013 0.00004 -0.00009 -3.13459 D77 3.13280 -0.00001 0.00018 -0.00024 -0.00006 3.13275 D78 -0.00689 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3.13812 -0.00001 -0.00001 -0.00010 -0.00011 3.13801 D97 3.13932 0.00001 -0.00036 0.00038 0.00002 3.13934 D98 -0.00088 0.00001 -0.00018 0.00025 0.00007 -0.00082 D99 -0.00211 -0.00000 -0.00006 0.00002 -0.00004 -0.00215 D100 3.14088 -0.00000 0.00011 -0.00011 0.00001 3.14088 D101 3.14090 -0.00000 -0.00036 0.00000 -0.00035 3.14055 D102 0.00059 -0.00001 -0.00083 -0.00013 -0.00096 -0.00037 D103 -0.00026 -0.00000 -0.00040 -0.00001 -0.00040 -0.00067 D104 -3.14057 -0.00001 -0.00086 -0.00015 -0.00101 -3.14158 D105 -3.14048 0.00000 0.00031 0.00001 0.00031 -3.14016 D106 0.00139 -0.00000 0.00028 -0.00006 0.00022 0.00161 D107 0.00069 0.00000 0.00035 0.00002 0.00036 0.00106 D108 -3.14062 0.00000 0.00032 -0.00005 0.00027 -3.14036 D109 -0.00035 0.00000 0.00017 -0.00001 0.00017 -0.00018 D110 -3.14105 -0.00000 -0.00005 -0.00006 -0.00011 -3.14116 D111 3.13997 0.00001 0.00064 0.00013 0.00077 3.14074 D112 -0.00073 0.00000 0.00041 0.00008 0.00049 -0.00024 D113 -0.00050 -0.00000 -0.00008 -0.00001 -0.00009 -0.00059 D114 3.14112 -0.00000 -0.00016 0.00002 -0.00014 3.14099 D115 3.14081 0.00000 -0.00004 0.00005 0.00001 3.14082 D116 -0.00075 0.00000 -0.00013 0.00009 -0.00004 -0.00079 D117 0.00055 0.00000 0.00010 0.00001 0.00011 0.00066 D118 -3.14065 0.00000 -0.00003 0.00001 -0.00002 -3.14067 D119 3.14125 0.00000 0.00033 0.00007 0.00039 -3.14154 D120 0.00005 0.00000 0.00020 0.00006 0.00026 0.00031 D121 -0.00012 -0.00000 -0.00015 0.00000 -0.00015 -0.00028 D122 3.14107 -0.00000 -0.00002 0.00000 -0.00002 3.14105 D123 3.14144 -0.00000 -0.00007 -0.00003 -0.00011 3.14133 D124 -0.00055 -0.00000 0.00006 -0.00003 0.00003 -0.00052 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.032590 0.000006 NO RMS Displacement 0.004858 0.000004 NO Predicted change in Energy=-5.475772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762116 -1.436285 2.594390 2 9 0 -3.563969 -1.046095 1.717600 3 9 0 -6.943459 -1.001039 -1.530313 4 8 0 -0.807204 0.404584 -1.190965 5 7 0 -2.265532 1.997676 0.869432 6 7 0 1.602983 -1.021780 0.197947 7 7 0 -2.043632 2.791381 -0.213773 8 7 0 -3.949418 3.407944 0.852468 9 7 0 8.798186 0.570156 -1.742560 10 6 0 -1.524249 -0.141951 -0.103795 11 6 0 -0.840273 -1.495796 0.253011 12 6 0 -1.433151 0.832982 1.092606 13 6 0 -2.985058 -0.386235 -0.485864 14 6 0 -0.755589 -2.405316 -0.968002 15 6 0 0.518744 -1.301308 0.861214 16 6 0 -3.939490 -0.824723 0.432542 17 6 0 -3.435902 -0.165339 -1.788990 18 6 0 2.692178 -0.889667 1.031379 19 6 0 -5.270880 -1.038351 0.116362 20 6 0 -4.761391 -0.367406 -2.160107 21 6 0 -3.407613 2.370999 1.475139 22 6 0 2.419287 -1.077950 2.367585 23 6 0 -5.657166 -0.801651 -1.195002 24 6 0 4.001171 -0.576991 0.455198 25 6 0 -3.082802 3.616990 -0.168682 26 6 0 5.144262 -0.440287 1.259811 27 6 0 4.132097 -0.407533 -0.932451 28 6 0 6.375976 -0.145840 0.703243 29 6 0 5.359556 -0.113095 -1.501389 30 6 0 6.494738 0.020449 -0.686711 31 6 0 7.759710 0.322407 -1.265311 32 1 0 -1.478644 -1.965995 1.009712 33 1 0 -0.394367 1.156597 1.204360 34 1 0 -1.760405 0.370948 2.024833 35 1 0 -0.118105 -1.957377 -1.731626 36 1 0 -1.747450 -2.571381 -1.396021 37 1 0 -0.334439 -3.374644 -0.692629 38 1 0 -1.072896 1.338931 -1.262211 39 1 0 -2.713412 0.169697 -2.525538 40 1 0 -5.976140 -1.374289 0.866112 41 1 0 -5.099540 -0.193584 -3.174887 42 1 0 -3.788711 1.868908 2.353848 43 1 0 3.092849 -1.034850 3.211647 44 1 0 -3.206892 4.401841 -0.901653 45 1 0 5.072576 -0.565934 2.335672 46 1 0 3.251480 -0.511176 -1.556828 47 1 0 7.251861 -0.043076 1.334952 48 1 0 5.449606 0.015274 -2.574973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431255 0.000000 3 F 8.750914 4.687422 0.000000 4 O 4.492269 4.261921 6.304328 0.000000 5 N 4.892261 3.416119 6.052608 2.984945 0.000000 6 N 2.573288 5.385846 8.719460 3.126115 4.953122 7 N 5.799237 4.557176 6.334353 2.860150 1.361080 8 N 6.978496 4.553624 5.837898 4.803051 2.196501 9 N 9.349512 12.938619 15.821286 9.622640 11.457145 10 C 3.766028 2.880177 5.669288 1.412371 2.464685 11 C 2.837824 3.125023 6.377610 2.386966 3.823046 12 C 3.496301 2.908940 6.372349 2.406249 1.448853 13 C 4.963051 2.371878 4.139783 2.421902 2.835061 14 C 3.991627 4.116666 6.370081 2.819205 5.004241 15 C 1.755377 4.179363 7.841814 2.979873 4.316892 16 C 5.210825 1.356981 3.592731 3.736066 3.310429 17 C 6.201023 3.617777 3.615005 2.755449 3.621548 18 C 2.543016 6.295613 9.970966 4.342761 5.739500 19 C 6.534219 2.340421 2.347435 4.869863 4.337821 20 C 7.365927 4.114736 2.357870 4.143766 4.582688 21 C 5.756281 3.429251 5.736339 4.211535 1.345585 22 C 1.710573 6.018542 10.142019 5.027070 5.800989 23 C 7.481272 3.595063 1.344149 4.997715 4.858117 24 C 3.975676 7.684078 11.131352 5.176274 6.787641 25 C 6.924850 5.053113 6.171296 4.067304 2.089926 26 C 4.687891 8.741274 12.418222 6.491538 7.810321 27 C 4.985349 8.164555 11.107548 5.012291 7.068343 28 C 6.062764 10.032043 13.532460 7.449098 8.904939 29 C 6.297832 9.532139 12.335050 6.196232 8.259426 30 C 6.763923 10.396914 13.503342 7.329406 9.114458 31 C 8.182702 11.789667 14.764989 8.567631 10.386006 32 H 2.795139 2.386609 6.103038 3.303552 4.043459 33 H 3.161119 3.893796 7.417846 2.544315 2.078665 34 H 3.154932 2.314140 6.433153 3.354264 2.058240 35 H 4.445305 4.959997 6.894967 2.519133 5.198018 36 H 4.848685 3.914189 5.429781 3.127695 5.126106 37 H 3.970411 4.654160 7.072119 3.841147 5.918697 38 H 5.093374 4.557748 6.325413 0.973998 2.529867 39 H 6.393132 4.495089 4.500488 2.338778 3.881742 40 H 6.956643 2.579014 2.611106 5.840707 5.013858 41 H 8.317925 5.198191 2.599355 4.766329 5.402753 42 H 5.629581 2.992083 5.768512 4.857914 2.130762 43 H 2.444273 6.822428 11.100217 6.055195 6.587445 44 H 7.877756 6.055410 6.599110 4.671217 3.130960 45 H 4.405056 8.671937 12.630133 6.924659 7.910107 46 H 4.928019 7.580129 10.206736 4.176768 6.528284 47 H 6.756035 10.868976 14.513254 8.457493 9.744852 48 H 7.127545 10.039782 12.478472 6.419869 8.678548 6 7 8 9 10 6 N 0.000000 7 N 5.292212 0.000000 8 N 7.133023 2.269150 0.000000 9 N 7.620418 11.172110 13.314978 0.000000 10 C 3.262626 2.980988 4.404275 10.475940 0.000000 11 C 2.489423 4.477259 5.837191 10.057354 1.558214 12 C 3.668606 2.432003 3.608282 10.620146 1.546017 13 C 4.682054 3.325291 4.137260 11.888600 1.529579 14 C 2.972620 5.406809 6.878129 10.036334 2.541754 15 C 1.301397 4.946865 6.491657 8.878692 2.539522 16 C 5.550935 4.133789 4.253458 12.997121 2.566559 17 C 5.483774 3.627936 4.473182 12.256265 2.548499 18 C 1.377827 6.126043 7.912792 6.863612 4.430119 19 C 6.874368 5.019061 4.696558 14.282210 3.858659 20 C 6.818643 4.599171 4.897773 13.598365 3.841659 21 C 6.184516 2.211242 1.325341 12.750614 3.514969 22 C 2.318801 6.446144 7.935946 7.765301 4.747135 23 C 7.395846 5.189443 4.982894 14.530619 4.325152 24 C 2.452615 6.952201 8.902214 5.399764 5.570637 25 C 6.603725 1.327983 1.355534 12.366009 4.069758 26 C 3.742505 8.017540 9.882805 4.835947 6.813037 27 C 2.837519 6.992079 9.113435 4.835757 5.722888 28 C 4.878939 8.964261 10.920871 3.515922 7.941339 29 C 4.222001 8.056123 10.227188 3.514139 7.024306 30 C 5.079186 8.989188 11.087137 2.592849 8.041786 31 C 6.469408 10.164009 12.292649 1.169436 9.367851 32 H 3.323693 4.944568 5.916813 10.937107 2.137549 33 H 3.122115 2.720972 4.222651 9.671158 2.161973 34 H 4.073031 3.309089 3.922954 11.212350 2.202247 35 H 2.749679 5.344365 7.081185 9.267621 2.814755 36 H 4.020870 5.499514 6.756974 11.009077 2.760760 37 H 3.175327 6.416425 7.839573 10.003432 3.494665 38 H 3.855560 2.037440 4.126387 9.912619 1.933561 39 H 5.241016 3.558945 4.839926 11.545142 2.715892 40 H 7.616681 5.829544 5.193991 15.128343 4.720033 41 H 7.548890 5.197768 5.523892 13.992200 4.713489 42 H 6.486475 3.238662 2.156061 13.300275 3.900173 43 H 3.361884 7.263400 8.654344 7.724707 5.753870 44 H 7.332099 2.102364 2.148515 12.629760 4.910591 45 H 4.100700 8.271133 9.969353 5.639402 7.046195 46 H 2.461197 6.383486 8.545007 5.654178 5.005519 47 H 5.844695 9.840675 11.730771 3.498322 8.893811 48 H 4.853975 8.332506 10.564054 3.494824 7.400412 11 12 13 14 15 11 C 0.000000 12 C 2.545512 0.000000 13 C 2.525304 2.527147 0.000000 14 C 1.524884 3.897662 3.046256 0.000000 15 C 1.501554 2.901488 3.863755 2.487728 0.000000 16 C 3.176117 3.076590 1.395235 3.820606 4.504081 17 C 3.560502 3.648459 1.396494 3.588259 4.894204 18 C 3.667623 4.470974 5.898006 4.264014 2.218607 19 C 4.456255 4.379852 2.452125 4.840692 5.843261 20 C 4.740419 4.806065 2.441067 4.649801 6.154704 21 C 4.799680 2.531862 3.409754 5.984593 5.411009 22 C 3.907781 4.485367 6.150413 4.792481 2.435386 23 C 5.077503 5.074198 2.795642 5.162241 6.528365 24 C 4.932004 5.650324 7.051906 5.291033 3.580053 25 C 5.598869 3.473168 4.016960 6.505613 6.182352 26 C 6.159741 6.701607 8.314815 6.605508 4.721827 27 C 5.226289 6.050761 7.131184 5.280329 4.131874 28 C 7.355225 7.879857 9.439317 7.665344 5.972204 29 C 6.589967 7.332444 8.410617 6.552387 5.516086 30 C 7.548806 8.165636 9.490641 7.650536 6.313131 31 C 8.920251 9.504165 10.796284 8.946462 7.719465 32 H 1.095993 2.800574 2.646067 2.151084 2.110313 33 H 2.852908 1.093749 3.456713 4.187704 2.644394 34 H 2.733263 1.090697 2.894253 4.204088 3.056954 35 H 2.161797 4.182312 3.498547 1.090943 2.749331 36 H 2.167754 4.228680 2.671128 1.092962 3.441486 37 H 2.163371 4.700888 3.999890 1.092151 2.727833 38 H 3.222683 2.435350 2.689847 3.769168 3.743409 39 H 3.742038 3.894866 2.131461 3.590220 4.907217 40 H 5.173760 5.055897 3.427924 5.628601 6.495296 41 H 5.620284 5.719069 3.426222 5.350889 7.005875 42 H 4.942472 2.865753 3.714228 6.205120 5.552693 43 H 4.943223 5.335148 7.143755 5.844495 3.495934 44 H 6.458812 4.456453 4.811212 7.235377 7.036616 45 H 6.337501 6.769540 8.539252 6.947309 4.842746 46 H 4.581205 5.547254 6.329058 4.471139 3.733508 47 H 8.292384 8.732448 10.403251 8.660429 6.866035 48 H 7.059986 7.841691 8.698801 6.851719 6.152574 16 17 18 19 20 16 C 0.000000 17 C 2.371412 0.000000 18 C 6.658967 6.784726 0.000000 19 C 1.384993 2.785617 8.016836 0.000000 20 C 2.757987 1.391215 8.124902 2.427356 0.000000 21 C 3.403312 4.133806 6.930823 4.116030 4.748325 22 C 6.651509 7.238316 1.376723 8.013005 8.518628 23 C 2.366399 2.385735 8.641532 1.387414 1.386510 24 C 7.944557 7.779196 1.463972 9.289704 9.146925 25 C 4.563354 4.129902 7.422971 5.151809 4.760131 26 C 9.129443 9.109885 2.503366 10.494777 10.479653 27 C 8.196815 7.620166 2.482428 9.482295 8.977911 28 C 10.341325 10.123465 3.772442 11.695737 11.501687 29 C 9.524640 8.800314 3.759373 10.792562 10.145549 30 C 10.528066 9.993356 4.270786 11.840429 11.358776 31 C 11.877285 11.218461 5.694189 13.174102 12.571972 32 H 2.773336 3.860823 4.307518 4.004953 4.835253 33 H 4.133912 4.467504 3.707274 5.457281 5.719539 34 H 2.951852 4.200017 4.733032 4.236959 5.202385 35 H 4.535363 3.771270 4.083122 5.550744 4.926634 36 H 3.346566 2.965524 5.332047 4.129412 3.811191 37 H 4.556809 4.595729 4.278753 5.520977 5.549314 38 H 3.971265 2.850285 4.939938 5.017470 4.162067 39 H 3.352966 1.084778 6.557005 3.870357 2.148544 40 H 2.153590 3.868325 8.683427 1.082761 3.412833 41 H 3.841562 2.165456 8.881896 3.402250 1.083668 42 H 3.312068 4.628795 7.166630 3.956681 5.130594 43 H 7.564481 8.269644 2.221527 8.918115 9.538884 44 H 5.443688 4.658212 8.156941 5.906952 5.171642 45 H 9.214457 9.464012 2.733547 10.589410 10.814729 46 H 7.467661 6.700342 2.674863 8.701040 8.036835 47 H 11.254851 11.135630 4.647535 12.621196 12.515545 48 H 9.894739 8.922031 4.629050 11.103253 10.226584 21 22 23 24 25 21 C 0.000000 22 C 6.829676 0.000000 23 C 4.717610 8.831618 0.000000 24 C 8.038719 2.531904 9.800873 0.000000 25 C 2.088096 7.664731 5.215848 8.255990 0.000000 26 C 9.004680 3.009862 11.082759 1.404545 9.283678 27 C 8.388322 3.778017 9.800711 1.404075 8.296680 28 C 10.131580 4.392522 12.199587 2.426338 10.217026 29 C 9.586120 4.954300 11.042471 2.426653 9.325398 30 C 10.404578 5.210039 12.190283 2.806915 10.243668 31 C 11.679721 6.609012 13.464064 4.230329 11.384943 32 H 4.769387 4.222122 4.865851 5.680246 5.927196 33 H 3.260022 3.776632 6.106450 4.784070 3.894414 34 H 2.648709 4.436960 5.189131 6.046329 4.134856 35 H 6.311818 4.900538 5.683738 4.863753 6.504290 36 H 5.952043 5.810057 4.296305 6.360129 6.448679 37 H 6.867025 4.714098 5.933304 5.286008 7.530668 38 H 3.742880 5.586777 5.059856 5.689148 3.228789 39 H 4.618773 7.200269 3.373357 7.384304 4.192260 40 H 4.582076 8.533782 2.162834 10.017548 5.861320 41 H 5.573369 9.382636 2.144910 9.805481 5.255947 42 H 1.081415 6.871929 4.818438 8.382694 3.149167 43 H 7.541304 1.080733 9.799781 2.938145 8.438300 44 H 3.132690 8.507051 5.759012 8.864874 1.081034 45 H 9.015526 2.702429 11.298168 2.164305 9.501518 46 H 7.864049 4.051518 8.920722 2.148166 7.687121 47 H 10.930315 5.048868 13.176460 3.409695 11.066267 48 H 10.020138 5.899733 11.221946 3.410378 9.568938 26 27 28 29 30 26 C 0.000000 27 C 2.414863 0.000000 28 C 1.383324 2.789080 0.000000 29 C 2.788840 1.384573 2.427876 0.000000 30 C 2.413506 2.413635 1.404895 1.403628 0.000000 31 C 3.714634 3.715264 2.451363 2.450741 1.423415 32 H 6.800972 6.138502 8.068577 7.516638 8.390390 33 H 5.764506 5.244172 6.912670 6.483890 7.233723 34 H 6.994125 6.638760 8.259198 7.960049 8.696132 35 H 6.240413 4.594008 7.168217 5.784389 6.980926 36 H 7.687047 6.282213 8.733853 7.520891 8.669162 37 H 6.514495 5.367607 7.576496 6.611609 7.626556 38 H 6.941128 5.500075 7.845587 6.598638 7.703160 39 H 8.743225 7.052099 9.650987 8.142583 9.391144 40 H 11.166499 10.312415 12.414120 11.648763 12.644341 41 H 11.165254 9.502495 12.113201 10.592439 11.860190 42 H 9.291249 8.872494 10.493072 10.123338 10.881688 43 H 2.893349 4.318230 4.226269 5.310396 5.280502 44 H 9.892417 8.774496 10.727928 9.701977 10.647273 45 H 1.085543 3.404441 2.130764 3.874334 3.391341 46 H 3.394275 1.084470 3.873482 2.146049 3.399773 47 H 2.146019 3.873871 1.084801 3.410359 2.159720 48 H 3.873801 2.147668 3.410398 1.084974 2.158208 31 32 33 34 35 31 C 0.000000 32 H 9.785688 0.000000 33 H 8.560614 3.311212 0.000000 34 H 10.072735 2.563428 1.776649 0.000000 35 H 8.214306 3.060404 4.288726 4.714789 0.000000 36 H 9.938670 2.495255 4.742429 4.512174 1.773244 37 H 8.916916 2.488265 4.912668 4.842255 1.770582 38 H 8.890908 4.030980 2.564687 3.494899 3.463759 39 H 10.549775 4.310896 4.501564 4.653451 3.448240 40 H 14.003404 4.538525 6.138077 4.707537 6.434658 41 H 13.010497 5.810611 6.568062 6.205289 5.478017 42 H 12.200656 4.674355 3.653804 2.542865 6.693647 43 H 6.607942 5.158886 4.581737 5.190266 5.966341 44 H 11.706425 6.869460 4.783011 5.186978 7.118224 45 H 4.580056 6.829117 5.842470 6.903912 6.739599 46 H 4.593907 5.574738 4.868041 6.222976 3.670988 47 H 2.674482 8.945676 7.740870 9.048110 8.208827 48 H 2.673223 8.048356 7.052517 8.559730 5.966740 36 37 38 39 40 36 H 0.000000 37 H 1.771042 0.000000 38 H 3.970323 4.804949 0.000000 39 H 3.118076 4.645581 2.377897 0.000000 40 H 4.942884 6.185458 5.994425 4.953038 0.000000 41 H 4.478258 6.243952 4.713894 2.499447 4.300252 42 H 6.159905 6.979101 4.553285 5.277499 4.185275 43 H 6.857115 5.697746 6.557718 8.250993 9.373544 44 H 7.141442 8.292671 3.750381 4.559777 6.645103 45 H 8.028705 6.804063 7.371574 9.208373 11.175294 46 H 5.409214 4.669594 4.712740 6.081276 9.579383 47 H 9.738487 8.530087 8.829313 10.689028 13.303081 48 H 7.738108 6.963472 6.783689 8.164628 12.013311 41 42 43 44 45 41 H 0.000000 42 H 6.044754 0.000000 43 H 10.421650 7.518211 0.000000 44 H 5.465129 4.165638 9.282434 0.000000 45 H 11.574837 9.189734 2.215070 10.183745 0.000000 46 H 8.512257 8.397766 4.799766 8.141103 4.297784 47 H 13.149844 11.251136 4.669367 11.582107 2.454405 48 H 10.568254 10.633708 6.335774 9.847687 4.959273 46 47 48 46 H 0.000000 47 H 4.958282 0.000000 48 H 2.479017 4.305698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2937288 0.0604778 0.0594015 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7078592613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000079 -0.000043 0.000115 Rot= 1.000000 -0.000089 -0.000006 0.000037 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3604 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1352 250. Error on total polarization charges = 0.01007 SCF Done: E(RM06L) = -1795.28987978 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000089622 -0.000028472 0.000119061 2 9 -0.000007902 0.000005962 0.000011340 3 9 -0.000023020 -0.000004446 -0.000026847 4 8 -0.000067049 -0.000035865 0.000019523 5 7 0.000039330 0.000008471 0.000014442 6 7 -0.000021742 0.000033781 -0.000065050 7 7 0.000040123 0.000004303 0.000008257 8 7 -0.000125332 0.000067141 0.000044081 9 7 0.000125602 0.000023418 -0.000002532 10 6 -0.000034819 0.000065472 -0.000047068 11 6 -0.000007744 -0.000065057 0.000105050 12 6 -0.000046336 -0.000052059 -0.000018805 13 6 0.000054094 -0.000033015 0.000134555 14 6 -0.000006116 0.000030102 0.000043950 15 6 -0.000027119 -0.000002678 -0.000172829 16 6 0.000023483 0.000020100 -0.000094477 17 6 -0.000044478 0.000010771 -0.000074671 18 6 0.000106204 -0.000003518 0.000039226 19 6 -0.000043624 -0.000021392 -0.000007409 20 6 0.000067877 0.000043784 -0.000029606 21 6 -0.000071115 -0.000025105 -0.000040086 22 6 -0.000085738 -0.000006790 -0.000032931 23 6 0.000011530 -0.000015577 0.000087522 24 6 -0.000062398 -0.000006770 -0.000001137 25 6 0.000077483 -0.000066871 0.000007681 26 6 -0.000022980 -0.000011217 0.000076847 27 6 0.000012267 -0.000008312 0.000061408 28 6 0.000106018 0.000013710 0.000014739 29 6 0.000008577 0.000015592 -0.000137326 30 6 0.000027152 -0.000001801 0.000078413 31 6 -0.000198802 -0.000028178 -0.000024777 32 1 0.000039863 0.000035784 -0.000044226 33 1 -0.000008874 0.000004435 -0.000021801 34 1 0.000037532 0.000013983 0.000001165 35 1 0.000013487 -0.000011215 -0.000033677 36 1 0.000006007 0.000004257 -0.000011765 37 1 -0.000005786 0.000001618 0.000002565 38 1 0.000044962 0.000001240 0.000033469 39 1 -0.000026123 0.000004961 -0.000012992 40 1 0.000008013 0.000002124 0.000002216 41 1 0.000003184 0.000001799 -0.000004007 42 1 0.000041466 0.000031499 0.000005761 43 1 -0.000019233 -0.000016549 0.000001293 44 1 0.000001714 -0.000013013 0.000017397 45 1 0.000004765 0.000012193 -0.000033607 46 1 0.000002890 0.000004079 -0.000014956 47 1 -0.000028480 -0.000004534 -0.000004069 48 1 -0.000008435 0.000001857 0.000026687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198802 RMS 0.000049296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117651 RMS 0.000026865 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.01D-07 DEPred=-5.48D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00381 0.00470 0.00714 0.00831 Eigenvalues --- 0.00989 0.01041 0.01293 0.01493 0.01664 Eigenvalues --- 0.01720 0.01758 0.01787 0.01803 0.01964 Eigenvalues --- 0.02032 0.02044 0.02117 0.02124 0.02136 Eigenvalues --- 0.02160 0.02171 0.02172 0.02189 0.02208 Eigenvalues --- 0.02213 0.02233 0.02239 0.02258 0.02261 Eigenvalues --- 0.02272 0.02340 0.02419 0.02459 0.02576 Eigenvalues --- 0.02748 0.02821 0.03906 0.04913 0.05020 Eigenvalues --- 0.05404 0.05618 0.05674 0.05703 0.05908 Eigenvalues --- 0.06647 0.07510 0.09066 0.09297 0.12758 Eigenvalues --- 0.15145 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16029 0.16036 0.16111 0.16205 0.16969 Eigenvalues --- 0.17371 0.18904 0.19520 0.22024 0.22326 Eigenvalues --- 0.22465 0.22891 0.23246 0.23632 0.23973 Eigenvalues --- 0.24217 0.24469 0.24881 0.24996 0.25000 Eigenvalues --- 0.25014 0.25292 0.25481 0.26356 0.27013 Eigenvalues --- 0.27508 0.28121 0.28743 0.29278 0.30055 Eigenvalues --- 0.31849 0.32424 0.32952 0.33903 0.34344 Eigenvalues --- 0.34508 0.34554 0.34586 0.34911 0.35172 Eigenvalues --- 0.35306 0.35376 0.35401 0.35483 0.35561 Eigenvalues --- 0.35643 0.35742 0.35837 0.35929 0.36285 Eigenvalues --- 0.37214 0.39085 0.41446 0.41896 0.42274 Eigenvalues --- 0.42921 0.43146 0.44662 0.45275 0.45931 Eigenvalues --- 0.46595 0.46741 0.47065 0.47222 0.47551 Eigenvalues --- 0.47668 0.48130 0.48943 0.50337 0.52146 Eigenvalues --- 0.52390 0.53028 0.54347 0.56140 0.59384 Eigenvalues --- 0.61510 0.64457 1.22664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.26397773D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85322 -0.86255 0.35233 -0.45904 -0.24373 RFO-DIIS coefs: 0.09441 0.06244 0.20291 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00225114 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31718 0.00011 0.00044 0.00000 0.00044 3.31762 R2 3.23251 -0.00009 -0.00020 0.00002 -0.00018 3.23233 R3 2.56432 0.00001 0.00007 0.00002 0.00009 2.56441 R4 2.54007 0.00003 -0.00010 0.00003 -0.00008 2.54000 R5 2.66899 -0.00006 -0.00011 -0.00003 -0.00014 2.66885 R6 1.84059 -0.00002 -0.00004 0.00001 -0.00003 1.84056 R7 2.57207 -0.00005 -0.00011 0.00006 -0.00005 2.57202 R8 2.73794 0.00000 -0.00022 0.00013 -0.00008 2.73785 R9 2.54279 0.00006 0.00019 -0.00003 0.00016 2.54295 R10 2.45928 0.00004 0.00005 -0.00005 0.00000 2.45929 R11 2.60372 0.00008 0.00022 -0.00007 0.00016 2.60387 R12 2.50952 -0.00002 -0.00000 -0.00002 -0.00002 2.50950 R13 2.50453 0.00003 0.00002 0.00001 0.00002 2.50455 R14 2.56159 0.00006 0.00016 -0.00006 0.00010 2.56169 R15 2.20991 0.00012 0.00012 -0.00003 0.00008 2.21000 R16 2.94460 0.00004 0.00036 -0.00009 0.00027 2.94486 R17 2.92155 -0.00002 0.00005 -0.00006 -0.00001 2.92154 R18 2.89049 -0.00002 0.00038 -0.00038 -0.00001 2.89048 R19 2.88161 -0.00002 0.00006 -0.00009 -0.00002 2.88159 R20 2.83753 -0.00002 -0.00001 -0.00004 -0.00005 2.83748 R21 2.07113 -0.00007 -0.00022 0.00008 -0.00014 2.07098 R22 2.06689 -0.00001 -0.00004 0.00002 -0.00002 2.06686 R23 2.06112 -0.00002 -0.00017 0.00010 -0.00007 2.06105 R24 2.63661 -0.00004 -0.00002 -0.00010 -0.00012 2.63649 R25 2.63899 0.00009 0.00035 -0.00012 0.00023 2.63922 R26 2.06158 0.00002 0.00012 -0.00005 0.00007 2.06165 R27 2.06540 -0.00000 -0.00012 0.00007 -0.00004 2.06536 R28 2.06387 -0.00000 -0.00006 0.00005 -0.00002 2.06385 R29 2.61726 0.00002 -0.00009 0.00008 -0.00002 2.61724 R30 2.62902 -0.00005 -0.00013 0.00002 -0.00012 2.62890 R31 2.04993 -0.00001 -0.00005 0.00003 -0.00002 2.04991 R32 2.60163 -0.00001 -0.00006 0.00002 -0.00005 2.60158 R33 2.76651 -0.00004 0.00003 -0.00009 -0.00006 2.76644 R34 2.62183 -0.00003 0.00008 -0.00007 0.00001 2.62184 R35 2.04612 -0.00000 0.00003 -0.00002 0.00000 2.04613 R36 2.62012 0.00005 0.00013 -0.00000 0.00013 2.62026 R37 2.04784 0.00000 0.00006 -0.00003 0.00002 2.04786 R38 2.04358 -0.00003 -0.00011 0.00005 -0.00007 2.04351 R39 2.04229 -0.00001 -0.00001 -0.00001 -0.00002 2.04227 R40 2.65421 0.00004 0.00018 -0.00009 0.00009 2.65429 R41 2.65332 -0.00000 0.00030 -0.00022 0.00008 2.65339 R42 2.04286 -0.00002 -0.00007 0.00004 -0.00004 2.04282 R43 2.61410 0.00005 -0.00004 0.00009 0.00005 2.61415 R44 2.05138 -0.00004 -0.00016 0.00007 -0.00009 2.05129 R45 2.61646 0.00001 -0.00016 0.00012 -0.00004 2.61642 R46 2.04935 0.00001 -0.00008 0.00007 -0.00001 2.04934 R47 2.65487 0.00002 0.00021 -0.00013 0.00008 2.65495 R48 2.04998 -0.00003 -0.00005 -0.00001 -0.00005 2.04992 R49 2.65247 0.00003 0.00015 -0.00007 0.00008 2.65255 R50 2.05030 -0.00003 -0.00001 -0.00003 -0.00004 2.05026 R51 2.68986 -0.00005 -0.00031 0.00016 -0.00015 2.68972 A1 1.55809 -0.00001 -0.00002 -0.00004 -0.00006 1.55803 A2 1.86400 0.00001 -0.00005 0.00019 0.00014 1.86414 A3 2.09174 -0.00008 -0.00018 -0.00003 -0.00021 2.09153 A4 1.91222 0.00000 0.00010 -0.00014 -0.00004 1.91218 A5 2.26700 0.00008 0.00006 0.00015 0.00021 2.26721 A6 1.95079 -0.00004 -0.00008 0.00004 -0.00003 1.95076 A7 1.78027 -0.00002 -0.00016 0.00017 0.00001 1.78028 A8 1.78567 -0.00008 -0.00020 0.00009 -0.00011 1.78556 A9 1.86463 -0.00002 -0.00010 0.00002 -0.00008 1.86455 A10 1.89836 -0.00000 -0.00015 0.00015 0.00000 1.89837 A11 1.93306 0.00000 0.00001 0.00000 0.00001 1.93307 A12 1.92286 0.00001 -0.00037 0.00026 -0.00011 1.92275 A13 1.91522 0.00001 0.00005 -0.00011 -0.00006 1.91516 A14 1.92867 0.00000 0.00053 -0.00031 0.00022 1.92890 A15 1.93826 -0.00000 0.00029 -0.00021 0.00008 1.93834 A16 1.95788 0.00001 -0.00007 0.00005 -0.00002 1.95787 A17 1.84957 0.00000 -0.00027 0.00019 -0.00008 1.84948 A18 1.92978 -0.00001 -0.00019 0.00006 -0.00013 1.92965 A19 1.90636 -0.00000 0.00014 -0.00006 0.00008 1.90644 A20 1.87872 0.00001 0.00010 -0.00002 0.00008 1.87880 A21 1.93251 -0.00002 -0.00015 0.00012 -0.00003 1.93248 A22 1.90025 -0.00001 -0.00029 0.00005 -0.00024 1.90001 A23 1.87529 0.00002 0.00038 -0.00006 0.00032 1.87561 A24 1.89823 -0.00001 -0.00019 -0.00013 -0.00032 1.89791 A25 1.95693 0.00002 0.00042 -0.00006 0.00036 1.95729 A26 1.89966 -0.00001 -0.00019 0.00009 -0.00010 1.89956 A27 2.14014 0.00004 0.00030 -0.00018 0.00012 2.14026 A28 2.11315 -0.00001 -0.00010 0.00008 -0.00001 2.11313 A29 2.02985 -0.00003 -0.00020 0.00010 -0.00010 2.02975 A30 1.92627 0.00004 0.00023 -0.00008 0.00015 1.92641 A31 1.93243 0.00000 0.00006 0.00001 0.00007 1.93249 A32 1.92719 -0.00002 -0.00019 0.00006 -0.00013 1.92706 A33 1.89501 -0.00002 0.00001 -0.00002 -0.00001 1.89499 A34 1.89186 -0.00001 -0.00006 0.00001 -0.00005 1.89182 A35 1.89002 0.00000 -0.00006 0.00003 -0.00003 1.88999 A36 1.98692 -0.00001 -0.00006 0.00001 -0.00005 1.98687 A37 2.11233 -0.00006 -0.00005 -0.00009 -0.00014 2.11219 A38 2.18393 0.00007 0.00011 0.00008 0.00019 2.18412 A39 2.07753 -0.00001 0.00005 -0.00013 -0.00008 2.07745 A40 2.04547 -0.00003 -0.00024 0.00015 -0.00008 2.04539 A41 2.16012 0.00004 0.00019 -0.00003 0.00016 2.16028 A42 2.13357 -0.00000 0.00007 -0.00008 -0.00001 2.13356 A43 2.05717 0.00003 -0.00001 0.00005 0.00004 2.05721 A44 2.09243 -0.00003 -0.00007 0.00003 -0.00003 2.09240 A45 2.00125 0.00000 0.00004 -0.00004 -0.00001 2.00124 A46 2.08202 0.00000 0.00027 -0.00020 0.00007 2.08208 A47 2.19992 -0.00000 -0.00030 0.00024 -0.00006 2.19986 A48 2.04554 -0.00002 -0.00004 -0.00002 -0.00006 2.04548 A49 2.11288 -0.00000 0.00003 -0.00002 0.00002 2.11290 A50 2.12477 0.00002 0.00000 0.00004 0.00004 2.12481 A51 2.06616 0.00001 -0.00000 0.00005 0.00005 2.06621 A52 2.12210 -0.00001 0.00002 -0.00001 0.00000 2.12210 A53 2.09492 0.00000 -0.00001 -0.00004 -0.00005 2.09488 A54 1.93110 0.00003 0.00002 0.00003 0.00005 1.93116 A55 2.13656 -0.00002 -0.00033 0.00010 -0.00023 2.13633 A56 2.21548 -0.00000 0.00030 -0.00013 0.00017 2.21565 A57 1.92769 0.00005 0.00012 0.00003 0.00015 1.92784 A58 2.10434 -0.00004 -0.00017 -0.00000 -0.00017 2.10417 A59 2.25110 -0.00001 0.00004 -0.00002 0.00002 2.25112 A60 2.06794 0.00002 0.00007 0.00002 0.00009 2.06802 A61 2.08412 -0.00002 -0.00005 -0.00000 -0.00005 2.08407 A62 2.13113 0.00000 -0.00002 -0.00002 -0.00004 2.13109 A63 2.12119 0.00001 -0.00029 0.00026 -0.00003 2.12115 A64 2.09223 -0.00002 0.00015 -0.00019 -0.00003 2.09219 A65 2.06977 0.00001 0.00014 -0.00008 0.00007 2.06984 A66 2.01527 0.00007 0.00024 -0.00015 0.00008 2.01535 A67 2.11551 -0.00003 -0.00020 0.00013 -0.00007 2.11544 A68 2.15238 -0.00003 -0.00004 0.00002 -0.00002 2.15236 A69 2.11167 -0.00001 -0.00007 0.00003 -0.00004 2.11163 A70 2.09757 0.00001 0.00013 -0.00008 0.00005 2.09762 A71 2.07395 0.00000 -0.00007 0.00006 -0.00001 2.07394 A72 2.11115 0.00003 0.00004 0.00002 0.00006 2.11120 A73 2.07345 -0.00000 0.00019 -0.00016 0.00003 2.07349 A74 2.09858 -0.00003 -0.00023 0.00014 -0.00009 2.09850 A75 2.09269 -0.00003 -0.00024 0.00012 -0.00012 2.09257 A76 2.09994 0.00000 -0.00009 0.00007 -0.00002 2.09992 A77 2.09055 0.00003 0.00033 -0.00019 0.00014 2.09069 A78 2.09291 -0.00004 -0.00031 0.00013 -0.00018 2.09273 A79 2.10057 0.00002 0.00002 0.00003 0.00005 2.10062 A80 2.08971 0.00003 0.00029 -0.00017 0.00013 2.08984 A81 2.08818 0.00005 0.00044 -0.00022 0.00022 2.08840 A82 2.09717 0.00000 -0.00025 0.00014 -0.00011 2.09706 A83 2.09784 -0.00005 -0.00019 0.00008 -0.00011 2.09773 A84 3.14334 -0.00011 0.00183 -0.00231 -0.00048 3.14286 A85 3.14198 0.00001 0.00011 -0.00030 -0.00019 3.14179 D1 0.00786 0.00001 0.00016 -0.00008 0.00009 0.00795 D2 -3.13020 0.00001 -0.00033 0.00043 0.00010 -3.13010 D3 -0.00655 -0.00001 -0.00014 0.00015 0.00001 -0.00654 D4 -3.13833 -0.00000 0.00036 0.00014 0.00051 -3.13782 D5 -2.88483 0.00003 0.00068 0.00074 0.00143 -2.88340 D6 -0.80958 0.00003 0.00011 0.00115 0.00126 -0.80833 D7 1.31325 0.00003 0.00068 0.00086 0.00154 1.31479 D8 3.00605 0.00000 -0.00004 -0.00022 -0.00026 3.00579 D9 0.01570 -0.00001 0.00005 -0.00013 -0.00007 0.01563 D10 -1.03429 0.00001 -0.00136 0.00040 -0.00096 -1.03524 D11 1.05179 -0.00002 -0.00186 0.00034 -0.00152 1.05027 D12 3.10649 -0.00002 -0.00204 0.00044 -0.00159 3.10490 D13 1.92120 0.00001 -0.00148 0.00026 -0.00123 1.91998 D14 -2.27591 -0.00002 -0.00199 0.00020 -0.00179 -2.27769 D15 -0.22120 -0.00002 -0.00216 0.00029 -0.00187 -0.22307 D16 -0.02236 0.00000 -0.00011 0.00012 0.00002 -0.02234 D17 3.12784 0.00002 0.00030 0.00036 0.00066 3.12850 D18 -2.99280 0.00001 0.00003 0.00025 0.00028 -2.99252 D19 0.15740 0.00003 0.00044 0.00049 0.00093 0.15833 D20 -0.00676 -0.00001 -0.00014 -0.00001 -0.00016 -0.00692 D21 3.13113 -0.00001 0.00037 -0.00054 -0.00017 3.13096 D22 0.00156 0.00000 0.00003 0.00013 0.00017 0.00173 D23 3.13966 0.00001 0.00018 0.00004 0.00022 3.13988 D24 -0.00459 0.00001 0.00001 0.00010 0.00011 -0.00448 D25 3.12853 0.00000 0.00007 -0.00005 0.00002 3.12855 D26 0.01799 0.00000 0.00010 -0.00005 0.00005 0.01803 D27 -3.13270 -0.00002 -0.00034 -0.00030 -0.00064 -3.13334 D28 -0.00816 -0.00001 -0.00007 -0.00003 -0.00010 -0.00826 D29 -3.14108 -0.00000 -0.00013 0.00012 -0.00001 -3.14109 D30 -0.95247 -0.00000 -0.00008 0.00022 0.00014 -0.95232 D31 1.21690 -0.00001 -0.00016 0.00018 0.00001 1.21691 D32 -3.02073 -0.00000 -0.00025 0.00030 0.00005 -3.02068 D33 -3.01173 0.00001 0.00036 -0.00011 0.00024 -3.01149 D34 -0.84237 -0.00000 0.00027 -0.00016 0.00012 -0.84225 D35 1.20319 0.00001 0.00019 -0.00004 0.00015 1.20334 D36 1.14413 -0.00001 -0.00010 0.00018 0.00008 1.14421 D37 -2.96969 -0.00002 -0.00018 0.00013 -0.00005 -2.96974 D38 -0.92414 -0.00001 -0.00027 0.00025 -0.00001 -0.92415 D39 1.28245 -0.00001 0.00019 -0.00034 -0.00014 1.28231 D40 -0.80484 0.00002 0.00076 -0.00038 0.00037 -0.80447 D41 -2.90651 0.00001 0.00086 -0.00037 0.00049 -2.90602 D42 -2.96238 -0.00004 -0.00023 -0.00007 -0.00030 -2.96267 D43 1.23352 -0.00001 0.00034 -0.00012 0.00021 1.23373 D44 -0.86816 -0.00001 0.00044 -0.00011 0.00033 -0.86782 D45 -0.84305 -0.00002 -0.00005 -0.00025 -0.00030 -0.84335 D46 -2.93034 0.00001 0.00051 -0.00029 0.00021 -2.93012 D47 1.25117 0.00001 0.00061 -0.00028 0.00033 1.25150 D48 -3.05359 -0.00001 -0.00041 -0.00017 -0.00059 -3.05418 D49 0.07744 -0.00001 0.00006 -0.00029 -0.00023 0.07721 D50 1.17516 0.00001 -0.00033 -0.00013 -0.00046 1.17470 D51 -1.97699 0.00001 0.00015 -0.00026 -0.00010 -1.97709 D52 -0.94868 -0.00001 -0.00025 -0.00018 -0.00043 -0.94911 D53 2.18235 -0.00001 0.00023 -0.00030 -0.00007 2.18228 D54 1.11443 0.00000 0.00059 0.00007 0.00066 1.11509 D55 -0.98428 -0.00000 0.00039 0.00015 0.00054 -0.98374 D56 -3.07736 0.00001 0.00055 0.00007 0.00062 -3.07674 D57 -1.07079 0.00001 0.00062 0.00011 0.00072 -1.07007 D58 3.11369 -0.00000 0.00041 0.00019 0.00060 3.11429 D59 1.02061 0.00001 0.00057 0.00011 0.00068 1.02129 D60 -3.13508 0.00001 0.00052 0.00014 0.00066 -3.13442 D61 1.04940 0.00000 0.00032 0.00021 0.00053 1.04993 D62 -1.04368 0.00001 0.00048 0.00013 0.00061 -1.04307 D63 1.77276 0.00002 0.00043 0.00102 0.00146 1.77422 D64 -1.36489 0.00003 -0.00011 0.00159 0.00148 -1.36341 D65 -2.33636 0.00002 0.00062 0.00083 0.00145 -2.33491 D66 0.80918 0.00002 0.00007 0.00140 0.00147 0.81064 D67 -0.25528 0.00001 0.00074 0.00078 0.00152 -0.25376 D68 2.89025 0.00002 0.00019 0.00134 0.00154 2.89179 D69 -0.00064 0.00001 0.00085 -0.00022 0.00064 0.00000 D70 3.12785 0.00001 0.00063 -0.00004 0.00059 3.12844 D71 -3.13214 0.00001 0.00039 -0.00010 0.00030 -3.13184 D72 -0.00365 0.00001 0.00017 0.00008 0.00025 -0.00340 D73 -3.13075 -0.00000 -0.00061 0.00013 -0.00048 -3.13123 D74 0.01692 -0.00000 -0.00076 0.00023 -0.00054 0.01639 D75 0.00092 -0.00000 -0.00016 0.00001 -0.00015 0.00077 D76 -3.13459 -0.00000 -0.00031 0.00011 -0.00020 -3.13479 D77 3.13275 -0.00001 -0.00021 0.00006 -0.00016 3.13259 D78 -0.00695 -0.00000 -0.00016 0.00009 -0.00007 -0.00702 D79 0.00403 -0.00000 0.00001 -0.00011 -0.00011 0.00393 D80 -3.13566 -0.00000 0.00006 -0.00008 -0.00002 -3.13569 D81 0.00120 -0.00000 -0.00003 -0.00006 -0.00009 0.00111 D82 -3.14050 0.00000 0.00019 -0.00005 0.00015 -3.14036 D83 3.13659 -0.00000 0.00013 -0.00016 -0.00003 3.13656 D84 -0.00511 0.00000 0.00035 -0.00015 0.00020 -0.00491 D85 0.00438 0.00000 0.00009 -0.00019 -0.00010 0.00428 D86 3.13510 -0.00000 -0.00046 -0.00019 -0.00065 3.13445 D87 -3.13344 -0.00000 -0.00007 -0.00009 -0.00016 -3.13360 D88 -0.00272 -0.00001 -0.00063 -0.00008 -0.00071 -0.00343 D89 -3.13443 -0.00002 -0.00312 -0.00071 -0.00383 -3.13826 D90 0.00678 -0.00002 -0.00314 -0.00063 -0.00377 0.00301 D91 0.00323 -0.00001 -0.00295 -0.00082 -0.00377 -0.00053 D92 -3.13874 -0.00001 -0.00297 -0.00074 -0.00371 3.14073 D93 3.14135 -0.00000 -0.00016 0.00004 -0.00011 3.14123 D94 -0.00167 -0.00000 -0.00021 0.00006 -0.00015 -0.00182 D95 -0.00216 -0.00001 -0.00021 0.00001 -0.00020 -0.00235 D96 3.13801 -0.00000 -0.00026 0.00003 -0.00023 3.13778 D97 3.13934 0.00001 0.00017 0.00004 0.00021 3.13954 D98 -0.00082 0.00001 0.00022 0.00002 0.00024 -0.00057 D99 -0.00215 0.00000 -0.00005 0.00003 -0.00002 -0.00217 D100 3.14088 -0.00000 0.00000 0.00001 0.00001 3.14089 D101 3.14055 -0.00000 -0.00020 0.00000 -0.00020 3.14035 D102 -0.00037 -0.00001 -0.00055 -0.00004 -0.00059 -0.00096 D103 -0.00067 -0.00000 -0.00017 -0.00008 -0.00025 -0.00092 D104 -3.14158 -0.00001 -0.00053 -0.00012 -0.00065 3.14096 D105 -3.14016 0.00000 0.00020 -0.00002 0.00018 -3.13998 D106 0.00161 -0.00000 0.00006 0.00004 0.00010 0.00171 D107 0.00106 0.00000 0.00018 0.00006 0.00024 0.00129 D108 -3.14036 0.00000 0.00003 0.00012 0.00016 -3.14020 D109 -0.00018 0.00000 0.00005 0.00004 0.00009 -0.00009 D110 -3.14116 -0.00000 -0.00009 -0.00000 -0.00009 -3.14125 D111 3.14074 0.00000 0.00040 0.00008 0.00048 3.14122 D112 -0.00024 0.00000 0.00027 0.00004 0.00031 0.00007 D113 -0.00059 -0.00000 -0.00006 0.00000 -0.00006 -0.00065 D114 3.14099 0.00000 -0.00009 0.00002 -0.00006 3.14092 D115 3.14082 0.00000 0.00009 -0.00006 0.00002 3.14084 D116 -0.00079 0.00000 0.00006 -0.00004 0.00002 -0.00077 D117 0.00066 0.00000 0.00007 0.00003 0.00010 0.00076 D118 -3.14067 0.00000 0.00005 -0.00000 0.00005 -3.14062 D119 -3.14154 0.00000 0.00021 0.00007 0.00027 -3.14127 D120 0.00031 0.00000 0.00019 0.00003 0.00022 0.00053 D121 -0.00028 -0.00000 -0.00007 -0.00005 -0.00011 -0.00039 D122 3.14105 -0.00000 -0.00005 -0.00002 -0.00006 3.14099 D123 3.14133 -0.00000 -0.00004 -0.00007 -0.00011 3.14123 D124 -0.00052 -0.00000 -0.00002 -0.00003 -0.00006 -0.00058 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.013998 0.000006 NO RMS Displacement 0.002251 0.000004 NO Predicted change in Energy=-5.864708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762249 -1.440198 2.593793 2 9 0 -3.564134 -1.046037 1.717744 3 9 0 -6.943795 -1.001015 -1.529990 4 8 0 -0.807303 0.403710 -1.191139 5 7 0 -2.263768 1.997725 0.869597 6 7 0 1.602367 -1.022298 0.197496 7 7 0 -2.040522 2.791737 -0.213071 8 7 0 -3.946921 3.409043 0.851850 9 7 0 8.797125 0.573674 -1.741339 10 6 0 -1.524370 -0.142377 -0.103857 11 6 0 -0.840911 -1.496690 0.252778 12 6 0 -1.432274 0.832415 1.092579 13 6 0 -2.985358 -0.386029 -0.485633 14 6 0 -0.756749 -2.406227 -0.968242 15 6 0 0.518322 -1.302861 0.860644 16 6 0 -3.939744 -0.824636 0.432668 17 6 0 -3.436424 -0.164755 -1.788748 18 6 0 2.691752 -0.891017 1.030948 19 6 0 -5.271148 -1.038363 0.116655 20 6 0 -4.761895 -0.366772 -2.159720 21 6 0 -3.406201 2.371523 1.474531 22 6 0 2.419173 -1.081230 2.366919 23 6 0 -5.657582 -0.801467 -1.194634 24 6 0 4.000537 -0.577105 0.455052 25 6 0 -3.079283 3.617874 -0.168547 26 6 0 5.142839 -0.436727 1.260234 27 6 0 4.132048 -0.410095 -0.932879 28 6 0 6.374456 -0.141359 0.703874 29 6 0 5.359327 -0.114759 -1.501689 30 6 0 6.493711 0.022231 -0.686401 31 6 0 7.758500 0.325040 -1.264763 32 1 0 -1.479361 -1.966510 1.009537 33 1 0 -0.393227 1.155415 1.203549 34 1 0 -1.759031 0.370746 2.025117 35 1 0 -0.118608 -1.958983 -1.731776 36 1 0 -1.748611 -2.571447 -1.396530 37 1 0 -0.336574 -3.375909 -0.692669 38 1 0 -1.071425 1.338544 -1.261632 39 1 0 -2.714099 0.170579 -2.525304 40 1 0 -5.976289 -1.374433 0.866461 41 1 0 -5.100172 -0.192800 -3.174445 42 1 0 -3.787826 1.869554 2.353037 43 1 0 3.092962 -1.039646 3.210862 44 1 0 -3.202268 4.403040 -0.901337 45 1 0 5.070566 -0.559819 2.336302 46 1 0 3.252023 -0.516433 -1.557630 47 1 0 7.249678 -0.035668 1.335972 48 1 0 5.449836 0.011631 -2.575446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431751 0.000000 3 F 8.751090 4.687421 0.000000 4 O 4.493240 4.261864 6.304332 0.000000 5 N 4.893766 3.416839 6.054181 2.984762 0.000000 6 N 2.573457 5.385578 8.719034 3.125430 4.951692 7 N 5.800283 4.558283 6.337296 2.860091 1.361052 8 N 6.980386 4.554562 5.839780 4.802399 2.196621 9 N 9.349240 12.937907 15.820900 9.621675 11.453744 10 C 3.766999 2.880185 5.669328 1.412296 2.464621 11 C 2.837897 3.124925 6.377237 2.386953 3.823077 12 C 3.497763 2.909337 6.373084 2.406189 1.448810 13 C 4.963738 2.371805 4.139820 2.421849 2.835423 14 C 3.991073 4.116557 6.369436 2.819216 5.004352 15 C 1.755610 4.179357 7.841520 2.979846 4.316708 16 C 5.211345 1.357027 3.592695 3.736010 3.311423 17 C 6.201796 3.617796 3.614960 2.755461 3.621911 18 C 2.543043 6.295381 9.970670 4.342507 5.738295 19 C 6.534490 2.340393 2.347463 4.869888 4.339250 20 C 7.366430 4.114700 2.357861 4.143741 4.583475 21 C 5.758293 3.429841 5.737223 4.210981 1.345669 22 C 1.710476 6.018524 10.141869 5.027422 5.801023 23 C 7.481603 3.595036 1.344108 4.997766 4.859475 24 C 3.975632 7.683654 11.130970 5.175642 6.785507 25 C 6.926181 5.054230 6.174311 4.066749 2.089902 26 C 4.687740 8.740249 12.417346 6.489973 7.806213 27 C 4.985386 8.164646 11.107656 5.012601 7.067742 28 C 6.062643 10.031049 13.531628 7.447539 8.900677 29 C 6.297848 9.532061 12.335034 6.196175 8.258157 30 C 6.763729 10.396219 13.502787 7.328376 9.111374 31 C 8.182424 11.788861 14.764357 8.566480 10.382640 32 H 2.794940 2.386442 6.102574 3.303419 4.043517 33 H 3.163086 3.894283 7.418380 2.543826 2.078445 34 H 3.155909 2.315199 6.434461 3.354277 2.058408 35 H 4.444727 4.960273 6.895041 2.519703 5.198498 36 H 4.848383 3.914294 5.428997 3.127267 5.126211 37 H 3.969285 4.653551 7.070828 3.841299 5.918673 38 H 5.093925 4.558125 6.326949 0.973984 2.529493 39 H 6.394119 4.495127 4.500401 2.338850 3.881574 40 H 6.956715 2.578956 2.611223 5.840713 5.015403 41 H 8.318447 5.198167 2.599305 4.766346 5.403504 42 H 5.631660 2.992374 5.768727 4.857304 2.130675 43 H 2.444063 6.822491 11.100165 6.055820 6.587996 44 H 7.878881 6.056647 6.602880 4.670598 3.130900 45 H 4.404880 8.670471 12.628845 6.922468 7.904726 46 H 4.928147 7.580801 10.207364 4.178409 6.529652 47 H 6.755854 10.867618 14.512074 8.455429 9.739499 48 H 7.127574 10.040010 12.478803 6.420422 8.678282 6 7 8 9 10 6 N 0.000000 7 N 5.290186 0.000000 8 N 7.131589 2.269247 0.000000 9 N 7.620416 11.167363 13.310697 0.000000 10 C 3.262141 2.981168 4.403943 10.475082 0.000000 11 C 2.489520 4.477352 5.837157 10.057566 1.558355 12 C 3.667448 2.431795 3.608382 10.617845 1.546014 13 C 4.681744 3.326439 4.137153 11.888008 1.529577 14 C 2.973153 5.407142 6.878030 10.037629 2.541932 15 C 1.301398 4.946340 6.491573 8.878641 2.539602 16 C 5.550619 4.135478 4.254387 12.996515 2.566586 17 C 5.483608 3.629345 4.472739 12.255906 2.548589 18 C 1.377909 6.124106 7.911673 6.863416 4.429890 19 C 6.874009 5.021487 4.698246 14.281705 3.858725 20 C 6.818359 4.601249 4.898011 13.598033 3.841678 21 C 6.183413 2.211257 1.325353 12.747362 3.514582 22 C 2.318845 6.445549 7.936319 7.764969 4.747390 23 C 7.395516 5.192081 4.984260 14.530260 4.325232 24 C 2.452702 6.949092 8.899939 5.399600 5.570096 25 C 6.601745 1.327972 1.355587 12.360821 4.069573 26 C 3.742625 8.012133 9.878283 4.835717 6.811685 27 C 2.837574 6.990742 9.112674 4.835737 5.723113 28 C 4.879067 8.958554 10.915955 3.515631 7.940018 29 C 4.222038 8.053945 10.225585 3.514232 7.024243 30 C 5.079130 8.984839 11.083480 2.592816 8.040901 31 C 6.469273 10.159305 12.288532 1.169481 9.366849 32 H 3.323853 4.944753 5.916949 10.937368 2.137553 33 H 3.120412 2.719916 4.222710 9.668161 2.161726 34 H 4.071826 3.309066 3.923604 11.209808 2.202473 35 H 2.749769 5.345050 7.081441 9.268481 2.815377 36 H 4.021174 5.499957 6.756777 11.010142 2.760737 37 H 3.176693 6.416643 7.839371 10.006167 3.494752 38 H 3.853802 2.037253 4.125804 9.909764 1.933579 39 H 5.241038 3.559578 4.838665 11.544928 2.716027 40 H 7.616268 5.832034 5.196171 15.127772 4.720069 41 H 7.548648 5.199871 5.523976 13.992003 4.713535 42 H 6.485626 3.238580 2.156132 13.297526 3.899670 43 H 3.361926 7.263296 8.655388 7.724284 5.754321 44 H 7.329819 2.102299 2.148535 12.623592 4.910410 45 H 4.100826 8.264369 9.963460 5.639078 7.044275 46 H 2.461246 6.384579 8.546330 5.654223 5.006726 47 H 5.844799 9.833695 11.724515 3.497961 8.892042 48 H 4.853991 8.331583 10.563514 3.495135 7.400813 11 12 13 14 15 11 C 0.000000 12 C 2.545526 0.000000 13 C 2.525366 2.527336 0.000000 14 C 1.524871 3.897706 3.046442 0.000000 15 C 1.501527 2.901382 3.863783 2.487579 0.000000 16 C 3.175970 3.077126 1.395172 3.820397 4.504022 17 C 3.560698 3.648699 1.396614 3.588604 4.894341 18 C 3.667709 4.470078 5.897848 4.264362 2.218652 19 C 4.455962 4.380547 2.452167 4.840232 5.843068 20 C 4.740357 4.806441 2.441111 4.649751 6.154637 21 C 4.799631 2.532021 3.409317 5.984449 5.411084 22 C 3.907729 4.485491 6.150554 4.792223 2.435410 23 C 5.077269 5.074854 2.795720 5.161847 6.528197 24 C 4.932156 5.648771 7.051534 5.291807 3.580090 25 C 5.598803 3.473019 4.017537 6.505649 6.181879 26 C 6.159849 6.698577 8.313736 6.606828 4.721865 27 C 5.226547 6.050453 7.131485 5.280732 4.131921 28 C 7.355401 7.876824 9.438268 7.666791 5.972266 29 C 6.590208 7.331658 8.410692 6.552998 5.516116 30 C 7.548898 8.163480 9.489981 7.651537 6.313042 31 C 8.920285 9.501832 10.795515 8.947470 7.719300 32 H 1.095916 2.800552 2.646031 2.151076 2.110293 33 H 2.852725 1.093738 3.456664 4.187375 2.644168 34 H 2.733394 1.090658 2.894901 4.204324 3.056680 35 H 2.161918 4.182655 3.499330 1.090979 2.748967 36 H 2.167773 4.228712 2.671203 1.092940 3.441385 37 H 2.163260 4.700815 3.999788 1.092141 2.727849 38 H 3.222596 2.434890 2.690626 3.769404 3.742776 39 H 3.742507 3.894891 2.131584 3.591042 4.907567 40 H 5.173361 5.056617 3.427939 5.627994 6.495008 41 H 5.620258 5.719443 3.426293 5.350880 7.005830 42 H 4.942367 2.865840 3.713442 6.204887 5.552869 43 H 4.943127 5.335682 7.144037 5.844034 3.495938 44 H 6.458700 4.456225 4.811968 7.235409 7.035956 45 H 6.337535 6.765507 8.537648 6.948873 4.842788 46 H 4.581548 5.548480 6.330174 4.470901 3.733583 47 H 8.292498 8.728636 10.401777 8.662091 6.866066 48 H 7.060268 7.841654 8.699308 6.852069 6.152596 16 17 18 19 20 16 C 0.000000 17 C 2.371384 0.000000 18 C 6.658760 6.784738 0.000000 19 C 1.384984 2.785671 8.016571 0.000000 20 C 2.757906 1.391153 8.124780 2.427396 0.000000 21 C 3.403760 4.133111 6.930076 4.116938 4.748047 22 C 6.651541 7.238613 1.376698 8.012900 8.518724 23 C 2.366351 2.385774 8.641331 1.387419 1.386580 24 C 7.944170 7.779014 1.463938 9.289317 9.146666 25 C 4.564838 4.130483 7.421167 5.154237 4.761656 26 C 9.128452 9.109007 2.503353 10.493848 10.478775 27 C 8.196974 7.620661 2.482409 9.482423 8.978265 28 C 10.340364 10.122602 3.772436 11.694850 11.500839 29 C 9.524620 8.800576 3.759360 10.792548 10.145721 30 C 10.527416 9.992883 4.270621 11.839834 11.358286 31 C 11.876529 11.217877 5.693946 13.173416 12.571390 32 H 2.773110 3.860934 4.307589 4.004540 4.835119 33 H 4.134325 4.467408 3.706044 5.457849 5.719606 34 H 2.953022 4.200711 4.731795 4.238252 5.203266 35 H 4.535707 3.772320 4.083052 5.550937 4.927310 36 H 3.346397 2.965588 5.332290 4.128963 3.810896 37 H 4.556118 4.595865 4.279755 5.519886 5.548929 38 H 3.972059 2.851487 4.938457 5.018669 4.163440 39 H 3.352947 1.084766 6.557220 3.870399 2.148457 40 H 2.153594 3.868380 8.683068 1.082763 3.412902 41 H 3.841493 2.165410 8.881831 3.402286 1.083681 42 H 3.312032 4.627772 7.166142 3.956972 5.129809 43 H 7.564625 8.270092 2.221506 8.918097 9.539114 44 H 5.445368 4.659085 8.154768 5.909775 5.173690 45 H 9.213014 9.462609 2.733569 10.588053 10.813360 46 H 7.468452 6.701672 2.674874 8.701728 8.037897 47 H 11.253515 11.134330 4.647510 12.619953 12.514287 48 H 9.895065 8.922759 4.629026 11.103576 10.227193 21 22 23 24 25 21 C 0.000000 22 C 6.830289 0.000000 23 C 4.718159 8.831586 0.000000 24 C 8.037009 2.531815 9.800564 0.000000 25 C 2.088055 7.664411 5.218339 8.252913 0.000000 26 C 9.001015 3.009732 11.081899 1.404591 9.278173 27 C 8.387980 3.777966 9.800946 1.404116 8.295302 28 C 10.127672 4.392418 12.198771 2.426371 10.211079 29 C 9.585091 4.954260 11.042560 2.426708 9.323088 30 C 10.401781 5.209822 12.189779 2.806784 10.239093 31 C 11.676573 6.608715 13.463476 4.230120 11.379894 32 H 4.769430 4.221940 4.865513 5.680421 5.927308 33 H 3.260424 3.776984 6.106890 4.781948 3.893745 34 H 2.649419 4.436492 5.190335 6.044514 4.135102 35 H 6.312048 4.900009 5.684065 4.864069 6.504661 36 H 5.951768 5.809881 4.295770 6.360696 6.448746 37 H 6.866756 4.713892 5.932356 5.287826 7.530615 38 H 3.742301 5.586230 5.061321 5.686960 3.228262 39 H 4.617558 7.200789 3.373373 7.384300 4.191839 40 H 4.583371 8.533530 2.162863 10.017087 5.864044 41 H 5.572995 9.382781 2.144955 9.805297 5.257438 42 H 1.081380 6.872711 4.818331 8.381353 3.149134 43 H 7.542548 1.080722 9.799855 2.938047 8.438573 44 H 3.132635 8.506428 5.762072 8.861266 1.081015 45 H 9.010604 2.702349 11.296860 2.164338 9.494599 46 H 7.865509 4.051508 8.921550 2.148219 7.688139 47 H 10.925270 5.048745 13.175271 3.409705 11.058905 48 H 10.020020 5.899681 11.222411 3.410425 9.567864 26 27 28 29 30 26 C 0.000000 27 C 2.414984 0.000000 28 C 1.383351 2.789188 0.000000 29 C 2.789040 1.384551 2.428107 0.000000 30 C 2.413480 2.413526 1.404937 1.403669 0.000000 31 C 3.714510 3.715067 2.451253 2.450630 1.423336 32 H 6.801222 6.138674 8.068894 7.516841 8.390541 33 H 5.760742 5.243401 6.908895 6.482556 7.230901 34 H 6.990913 6.638092 8.256001 7.958964 8.693765 35 H 6.241170 4.594058 7.169103 5.784625 6.981461 36 H 7.688140 6.282401 8.735058 7.521247 8.669909 37 H 6.517406 5.368644 7.579615 6.613086 7.628905 38 H 6.937468 5.499268 7.841841 6.597294 7.700315 39 H 8.742459 7.052853 9.650219 8.143059 9.390811 40 H 11.165542 10.312422 12.413210 11.648652 12.643692 41 H 11.164459 9.502933 12.112436 10.592702 11.859795 42 H 9.288160 8.872341 10.489779 10.122590 10.879374 43 H 2.893174 4.318173 4.226122 5.310364 5.280278 44 H 9.886180 8.772654 10.721097 9.699065 10.641884 45 H 1.085494 3.404522 2.130741 3.874485 3.391291 46 H 3.394392 1.084466 3.873586 2.145974 3.399668 47 H 2.146009 3.873951 1.084773 3.410572 2.159821 48 H 3.873978 2.147660 3.410611 1.084952 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.785792 0.000000 33 H 8.557612 3.311154 0.000000 34 H 10.070193 2.563666 1.776542 0.000000 35 H 8.214846 3.060474 4.288475 4.715174 0.000000 36 H 9.939424 2.495516 4.742043 4.512679 1.773248 37 H 8.919335 2.487946 4.912408 4.842228 1.770574 38 H 8.887900 4.030881 2.563319 3.494589 3.464474 39 H 10.549319 4.311244 4.501188 4.653875 3.449825 40 H 14.002669 4.537993 6.138757 4.708863 6.434668 41 H 13.010015 5.810509 6.568093 6.206146 5.478748 42 H 12.198018 4.674333 3.654397 2.543612 6.693769 43 H 6.607634 5.158590 4.582697 5.190090 5.965655 44 H 11.700453 6.869571 4.782084 5.187144 7.118562 45 H 4.579916 6.829394 5.837652 6.899723 6.740508 46 H 4.593711 5.574860 4.868986 6.223650 3.670481 47 H 2.674478 8.945995 7.736291 9.044166 8.209864 48 H 2.673208 8.048535 7.051980 8.559317 5.966798 36 37 38 39 40 36 H 0.000000 37 H 1.770997 0.000000 38 H 3.970492 4.805184 0.000000 39 H 3.118493 4.646370 2.378947 0.000000 40 H 4.942390 6.184106 5.995558 4.953081 0.000000 41 H 4.477935 6.243658 4.715366 2.499355 4.300320 42 H 6.159556 6.978707 4.552652 5.276137 4.186016 43 H 6.856771 5.697140 6.557523 8.251679 9.373346 44 H 7.141554 8.292635 3.749859 4.559529 6.648270 45 H 8.030059 6.807510 7.367018 9.207046 11.173944 46 H 5.408823 4.669346 4.713889 6.083008 9.579880 47 H 9.739915 8.533687 8.824781 10.687789 13.301839 48 H 7.738203 6.964397 6.783336 8.165636 12.013502 41 42 43 44 45 41 H 0.000000 42 H 6.043890 0.000000 43 H 10.421936 7.519611 0.000000 44 H 5.467248 4.165619 9.282400 0.000000 45 H 11.573545 9.185490 2.214950 10.176053 0.000000 46 H 8.513400 8.399150 4.799747 8.141855 4.297870 47 H 13.148663 11.246812 4.669204 11.573714 2.454368 48 H 10.568977 10.633730 6.335724 9.846117 4.959401 46 47 48 46 H 0.000000 47 H 4.958358 0.000000 48 H 2.478949 4.305909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936047 0.0604945 0.0594077 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6823793793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000034 -0.000165 0.000039 Rot= 1.000000 -0.000119 0.000002 -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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1628 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1352 250. Error on total polarization charges = 0.01007 SCF Done: E(RM06L) = -1795.28988071 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031745 -0.000024283 0.000033844 2 9 -0.000002705 0.000007238 -0.000006707 3 9 -0.000048737 -0.000006476 -0.000025457 4 8 -0.000047024 -0.000022419 -0.000007315 5 7 -0.000033490 0.000045748 0.000055057 6 7 -0.000005968 0.000030878 -0.000011837 7 7 0.000007963 0.000010395 -0.000013515 8 7 -0.000060829 0.000028161 0.000022220 9 7 0.000035558 -0.000003888 0.000017209 10 6 -0.000018117 -0.000011955 -0.000009887 11 6 -0.000001255 0.000009279 0.000050130 12 6 -0.000002844 -0.000038932 -0.000043689 13 6 0.000040123 -0.000010369 0.000023115 14 6 0.000003936 0.000029387 0.000028492 15 6 -0.000003207 -0.000003223 -0.000086232 16 6 0.000041070 0.000013883 -0.000010189 17 6 0.000010908 0.000010654 0.000008865 18 6 0.000064014 0.000005823 0.000007923 19 6 -0.000065066 -0.000010832 -0.000042055 20 6 0.000005630 0.000014480 -0.000015928 21 6 0.000010464 -0.000040809 -0.000047882 22 6 -0.000058911 -0.000009228 -0.000009572 23 6 0.000066165 0.000002265 0.000069999 24 6 -0.000034629 -0.000006414 -0.000018376 25 6 0.000058224 -0.000044507 0.000012335 26 6 -0.000021886 0.000000181 0.000006023 27 6 -0.000005651 -0.000014882 0.000077449 28 6 0.000026114 0.000003242 -0.000030339 29 6 0.000024949 0.000010180 -0.000045189 30 6 0.000011612 -0.000011225 0.000062835 31 6 -0.000042664 0.000021479 -0.000048622 32 1 0.000021064 0.000005106 -0.000013779 33 1 0.000003007 0.000004778 -0.000002935 34 1 -0.000003118 -0.000006753 0.000005833 35 1 -0.000002181 -0.000007963 -0.000011680 36 1 -0.000010718 0.000002734 -0.000017181 37 1 -0.000001440 -0.000009030 -0.000001883 38 1 0.000028311 0.000008323 0.000022798 39 1 -0.000012531 0.000001060 -0.000013279 40 1 0.000010731 0.000000423 0.000000251 41 1 0.000004103 0.000005023 0.000004482 42 1 0.000004842 0.000016913 0.000014176 43 1 -0.000006873 -0.000010561 -0.000001566 44 1 -0.000003965 -0.000000208 0.000010251 45 1 -0.000002141 0.000003000 -0.000001015 46 1 -0.000008053 0.000002500 -0.000007982 47 1 -0.000007972 -0.000002256 -0.000006154 48 1 0.000001441 0.000003081 0.000016956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086232 RMS 0.000026735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062808 RMS 0.000014830 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.32D-07 DEPred=-5.86D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.02D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00362 0.00471 0.00612 0.00700 Eigenvalues --- 0.00980 0.01056 0.01292 0.01518 0.01601 Eigenvalues --- 0.01706 0.01757 0.01803 0.01839 0.01969 Eigenvalues --- 0.02034 0.02045 0.02117 0.02126 0.02142 Eigenvalues --- 0.02171 0.02172 0.02179 0.02190 0.02208 Eigenvalues --- 0.02213 0.02230 0.02240 0.02257 0.02261 Eigenvalues --- 0.02272 0.02337 0.02434 0.02458 0.02497 Eigenvalues --- 0.02730 0.02807 0.03911 0.04935 0.05128 Eigenvalues --- 0.05409 0.05637 0.05676 0.05739 0.05974 Eigenvalues --- 0.06733 0.07480 0.08514 0.09292 0.12817 Eigenvalues --- 0.15089 0.15949 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16036 0.16142 0.16248 0.17029 Eigenvalues --- 0.17615 0.18939 0.20071 0.21997 0.22217 Eigenvalues --- 0.22448 0.22807 0.23214 0.23439 0.23938 Eigenvalues --- 0.24241 0.24477 0.24779 0.24883 0.25001 Eigenvalues --- 0.25020 0.25338 0.25499 0.26212 0.27255 Eigenvalues --- 0.27775 0.28112 0.28986 0.29296 0.29981 Eigenvalues --- 0.31147 0.32517 0.33148 0.33299 0.34315 Eigenvalues --- 0.34363 0.34524 0.34608 0.34864 0.35279 Eigenvalues --- 0.35345 0.35386 0.35394 0.35463 0.35533 Eigenvalues --- 0.35649 0.35777 0.35878 0.35955 0.36315 Eigenvalues --- 0.36935 0.39574 0.41431 0.42120 0.42253 Eigenvalues --- 0.42924 0.43122 0.44603 0.45121 0.46154 Eigenvalues --- 0.46730 0.46909 0.47042 0.47117 0.47531 Eigenvalues --- 0.47694 0.48222 0.48548 0.51304 0.52035 Eigenvalues --- 0.52863 0.53630 0.54991 0.57805 0.60990 Eigenvalues --- 0.62463 0.65865 1.22893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.19005740D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12106 -0.41610 -0.90600 0.44702 -0.19027 RFO-DIIS coefs: -0.20042 0.05573 0.01274 0.07624 0.00000 Iteration 1 RMS(Cart)= 0.00412303 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31762 0.00003 0.00067 -0.00025 0.00042 3.31804 R2 3.23233 -0.00004 -0.00026 0.00006 -0.00020 3.23213 R3 2.56441 -0.00001 0.00014 -0.00006 0.00009 2.56450 R4 2.54000 0.00005 -0.00016 0.00012 -0.00004 2.53995 R5 2.66885 -0.00003 -0.00020 0.00006 -0.00014 2.66871 R6 1.84056 -0.00000 -0.00006 0.00003 -0.00003 1.84053 R7 2.57202 -0.00001 -0.00010 0.00004 -0.00007 2.57195 R8 2.73785 0.00002 -0.00023 0.00014 -0.00008 2.73777 R9 2.54295 -0.00001 0.00027 -0.00013 0.00014 2.54309 R10 2.45929 0.00001 0.00001 -0.00002 -0.00000 2.45928 R11 2.60387 0.00003 0.00026 -0.00010 0.00015 2.60402 R12 2.50950 -0.00003 -0.00001 -0.00002 -0.00003 2.50947 R13 2.50455 0.00001 0.00002 -0.00002 -0.00000 2.50455 R14 2.56169 0.00003 0.00018 -0.00006 0.00011 2.56180 R15 2.21000 0.00002 0.00014 -0.00006 0.00007 2.21007 R16 2.94486 -0.00002 0.00050 -0.00033 0.00017 2.94504 R17 2.92154 -0.00002 0.00002 -0.00003 -0.00001 2.92153 R18 2.89048 -0.00005 0.00019 -0.00025 -0.00007 2.89041 R19 2.88159 -0.00002 0.00001 -0.00005 -0.00004 2.88155 R20 2.83748 -0.00002 -0.00005 -0.00003 -0.00008 2.83740 R21 2.07098 -0.00002 -0.00024 0.00012 -0.00012 2.07086 R22 2.06686 0.00000 -0.00004 0.00004 -0.00001 2.06686 R23 2.06105 0.00001 -0.00016 0.00009 -0.00007 2.06097 R24 2.63649 -0.00002 -0.00013 0.00001 -0.00012 2.63638 R25 2.63922 0.00000 0.00040 -0.00021 0.00019 2.63941 R26 2.06165 0.00000 0.00012 -0.00007 0.00005 2.06170 R27 2.06536 0.00002 -0.00010 0.00008 -0.00002 2.06534 R28 2.06385 0.00001 -0.00005 0.00005 -0.00000 2.06384 R29 2.61724 0.00003 -0.00008 0.00009 0.00001 2.61725 R30 2.62890 -0.00001 -0.00019 0.00008 -0.00011 2.62879 R31 2.04991 -0.00000 -0.00005 0.00003 -0.00002 2.04989 R32 2.60158 0.00000 -0.00008 0.00005 -0.00004 2.60155 R33 2.76644 -0.00003 -0.00004 -0.00003 -0.00007 2.76638 R34 2.62184 -0.00004 0.00006 -0.00008 -0.00002 2.62182 R35 2.04613 -0.00001 0.00002 -0.00002 -0.00000 2.04612 R36 2.62026 0.00001 0.00020 -0.00008 0.00012 2.62038 R37 2.04786 -0.00001 0.00006 -0.00004 0.00002 2.04788 R38 2.04351 -0.00000 -0.00011 0.00006 -0.00005 2.04346 R39 2.04227 -0.00000 -0.00003 -0.00000 -0.00003 2.04224 R40 2.65429 -0.00000 0.00017 -0.00010 0.00007 2.65437 R41 2.65339 -0.00004 0.00024 -0.00019 0.00004 2.65344 R42 2.04282 -0.00000 -0.00007 0.00003 -0.00004 2.04278 R43 2.61415 0.00003 0.00002 0.00003 0.00006 2.61421 R44 2.05129 -0.00000 -0.00016 0.00009 -0.00007 2.05121 R45 2.61642 0.00003 -0.00012 0.00011 -0.00001 2.61641 R46 2.04934 0.00001 -0.00005 0.00005 0.00000 2.04935 R47 2.65495 -0.00002 0.00019 -0.00014 0.00005 2.65499 R48 2.04992 -0.00001 -0.00007 0.00002 -0.00005 2.04987 R49 2.65255 -0.00000 0.00015 -0.00008 0.00007 2.65262 R50 2.05026 -0.00002 -0.00004 -0.00001 -0.00005 2.05021 R51 2.68972 0.00001 -0.00029 0.00019 -0.00011 2.68961 A1 1.55803 -0.00000 -0.00007 -0.00000 -0.00008 1.55795 A2 1.86414 0.00000 0.00012 -0.00002 0.00010 1.86424 A3 2.09153 -0.00005 -0.00031 0.00003 -0.00027 2.09126 A4 1.91218 0.00001 0.00002 -0.00001 0.00001 1.91220 A5 2.26721 0.00004 0.00021 -0.00007 0.00014 2.26735 A6 1.95076 -0.00001 -0.00004 0.00002 -0.00003 1.95073 A7 1.78028 -0.00001 -0.00005 -0.00003 -0.00008 1.78020 A8 1.78556 -0.00004 -0.00015 -0.00001 -0.00017 1.78540 A9 1.86455 -0.00002 -0.00009 0.00005 -0.00005 1.86450 A10 1.89837 0.00001 -0.00016 0.00019 0.00003 1.89840 A11 1.93307 0.00000 -0.00001 -0.00001 -0.00002 1.93305 A12 1.92275 0.00001 -0.00025 0.00009 -0.00016 1.92259 A13 1.91516 0.00002 -0.00005 -0.00001 -0.00006 1.91510 A14 1.92890 -0.00002 0.00053 -0.00029 0.00025 1.92914 A15 1.93834 -0.00001 0.00023 -0.00015 0.00008 1.93842 A16 1.95787 -0.00000 -0.00005 -0.00002 -0.00007 1.95780 A17 1.84948 0.00001 -0.00024 0.00015 -0.00009 1.84940 A18 1.92965 0.00002 -0.00026 0.00020 -0.00005 1.92960 A19 1.90644 -0.00001 0.00018 -0.00011 0.00007 1.90651 A20 1.87880 -0.00001 0.00014 -0.00008 0.00006 1.87886 A21 1.93248 -0.00001 -0.00017 0.00009 -0.00008 1.93240 A22 1.90001 -0.00000 -0.00038 0.00020 -0.00018 1.89983 A23 1.87561 0.00001 0.00055 -0.00031 0.00024 1.87585 A24 1.89791 0.00001 -0.00046 0.00024 -0.00022 1.89769 A25 1.95729 -0.00000 0.00064 -0.00032 0.00032 1.95762 A26 1.89956 0.00000 -0.00020 0.00012 -0.00009 1.89947 A27 2.14026 -0.00000 0.00029 -0.00018 0.00011 2.14037 A28 2.11313 0.00001 -0.00008 0.00007 -0.00001 2.11312 A29 2.02975 -0.00000 -0.00020 0.00011 -0.00010 2.02966 A30 1.92641 0.00002 0.00022 -0.00007 0.00015 1.92656 A31 1.93249 0.00000 0.00010 -0.00004 0.00007 1.93256 A32 1.92706 -0.00000 -0.00022 0.00011 -0.00011 1.92695 A33 1.89499 -0.00001 0.00002 -0.00005 -0.00003 1.89496 A34 1.89182 -0.00001 -0.00008 0.00003 -0.00005 1.89177 A35 1.88999 -0.00000 -0.00005 0.00001 -0.00004 1.88996 A36 1.98687 0.00000 -0.00009 0.00006 -0.00003 1.98684 A37 2.11219 -0.00006 -0.00010 -0.00010 -0.00021 2.11198 A38 2.18412 0.00006 0.00020 0.00004 0.00024 2.18436 A39 2.07745 -0.00001 -0.00006 -0.00003 -0.00009 2.07736 A40 2.04539 -0.00000 -0.00020 0.00012 -0.00008 2.04531 A41 2.16028 0.00001 0.00026 -0.00009 0.00017 2.16045 A42 2.13356 -0.00001 0.00002 -0.00005 -0.00002 2.13354 A43 2.05721 0.00002 0.00001 0.00005 0.00006 2.05727 A44 2.09240 -0.00002 -0.00003 -0.00000 -0.00003 2.09236 A45 2.00124 -0.00001 0.00000 -0.00004 -0.00004 2.00120 A46 2.08208 -0.00001 0.00020 -0.00014 0.00006 2.08215 A47 2.19986 0.00002 -0.00021 0.00018 -0.00002 2.19983 A48 2.04548 -0.00001 -0.00008 -0.00000 -0.00008 2.04540 A49 2.11290 -0.00000 0.00005 -0.00004 0.00001 2.11291 A50 2.12481 0.00002 0.00002 0.00004 0.00007 2.12487 A51 2.06621 0.00001 0.00005 0.00000 0.00006 2.06626 A52 2.12210 -0.00000 0.00002 -0.00002 -0.00000 2.12210 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-0.00009 0.00076 1.02205 D60 -3.13442 0.00000 0.00081 -0.00011 0.00070 -3.13372 D61 1.04993 0.00000 0.00058 0.00002 0.00060 1.05053 D62 -1.04307 0.00001 0.00072 -0.00005 0.00067 -1.04240 D63 1.77422 0.00002 0.00129 0.00023 0.00152 1.77574 D64 -1.36341 0.00002 0.00105 0.00071 0.00176 -1.36166 D65 -2.33491 0.00001 0.00137 0.00017 0.00154 -2.33337 D66 0.81064 0.00001 0.00112 0.00065 0.00177 0.81241 D67 -0.25376 0.00001 0.00152 0.00010 0.00163 -0.25213 D68 2.89179 0.00001 0.00128 0.00059 0.00186 2.89365 D69 0.00000 0.00000 0.00120 -0.00059 0.00061 0.00061 D70 3.12844 -0.00000 0.00095 -0.00046 0.00050 3.12894 D71 -3.13184 0.00001 0.00059 -0.00020 0.00039 -3.13146 D72 -0.00340 0.00000 0.00034 -0.00007 0.00028 -0.00312 D73 -3.13123 0.00000 -0.00087 0.00049 -0.00037 -3.13161 D74 0.01639 0.00000 -0.00099 0.00051 -0.00048 0.01590 D75 0.00077 -0.00000 -0.00027 0.00011 -0.00016 0.00062 D76 -3.13479 -0.00000 -0.00039 0.00012 -0.00027 -3.13506 D77 3.13259 -0.00001 -0.00032 0.00007 -0.00024 3.13235 D78 -0.00702 -0.00000 -0.00020 0.00008 -0.00012 -0.00714 D79 0.00393 -0.00000 -0.00008 -0.00006 -0.00014 0.00379 D80 -3.13569 -0.00000 0.00004 -0.00006 -0.00002 -3.13570 D81 0.00111 -0.00000 -0.00007 -0.00003 -0.00010 0.00101 D82 -3.14036 0.00000 0.00026 -0.00015 0.00011 -3.14025 D83 3.13656 -0.00000 0.00006 -0.00004 0.00002 3.13657 D84 -0.00491 -0.00000 0.00038 -0.00016 0.00022 -0.00469 D85 0.00428 0.00000 -0.00005 -0.00005 -0.00010 0.00417 D86 3.13445 -0.00000 -0.00123 -0.00002 -0.00125 3.13320 D87 -3.13360 0.00000 -0.00009 0.00020 0.00010 -3.13350 D88 -0.00343 -0.00000 -0.00127 0.00023 -0.00104 -0.00447 D89 -3.13826 -0.00001 -0.00755 -0.00008 -0.00763 3.13730 D90 0.00301 -0.00001 -0.00748 -0.00014 -0.00762 -0.00461 D91 -0.00053 -0.00001 -0.00751 -0.00034 -0.00784 -0.00838 D92 3.14073 -0.00001 -0.00743 -0.00040 -0.00783 3.13290 D93 3.14123 -0.00000 -0.00018 0.00007 -0.00011 3.14112 D94 -0.00182 -0.00000 -0.00029 0.00015 -0.00014 -0.00196 D95 -0.00235 -0.00000 -0.00030 0.00006 -0.00024 -0.00259 D96 3.13778 -0.00000 -0.00041 0.00014 -0.00026 3.13751 D97 3.13954 0.00000 0.00025 -0.00002 0.00023 3.13977 D98 -0.00057 0.00000 0.00036 -0.00011 0.00025 -0.00032 D99 -0.00217 0.00000 -0.00007 0.00010 0.00003 -0.00214 D100 3.14089 0.00000 0.00004 0.00002 0.00005 3.14095 D101 3.14035 -0.00000 -0.00040 -0.00006 -0.00046 3.13989 D102 -0.00096 -0.00000 -0.00116 0.00000 -0.00116 -0.00212 D103 -0.00092 -0.00000 -0.00047 -0.00000 -0.00048 -0.00139 D104 3.14096 -0.00000 -0.00123 0.00006 -0.00117 3.13979 D105 -3.13998 0.00000 0.00037 0.00004 0.00041 -3.13957 D106 0.00171 0.00000 0.00021 0.00007 0.00028 0.00199 D107 0.00129 0.00000 0.00044 -0.00002 0.00042 0.00172 D108 -3.14020 0.00000 0.00028 0.00001 0.00029 -3.13991 D109 -0.00009 0.00000 0.00017 0.00003 0.00020 0.00011 D110 -3.14125 -0.00000 -0.00016 0.00004 -0.00012 -3.14137 D111 3.14122 0.00000 0.00092 -0.00003 0.00089 -3.14108 D112 0.00007 0.00000 0.00059 -0.00003 0.00056 0.00063 D113 -0.00065 -0.00000 -0.00011 0.00001 -0.00010 -0.00075 D114 3.14092 -0.00000 -0.00015 0.00001 -0.00014 3.14078 D115 3.14084 -0.00000 0.00006 -0.00002 0.00003 3.14088 D116 -0.00077 0.00000 0.00002 -0.00003 -0.00001 -0.00078 D117 0.00076 -0.00000 0.00017 -0.00004 0.00013 0.00088 D118 -3.14062 -0.00000 0.00006 -0.00006 0.00000 -3.14062 D119 -3.14127 0.00000 0.00050 -0.00004 0.00045 -3.14082 D120 0.00053 0.00000 0.00039 -0.00006 0.00033 0.00086 D121 -0.00039 -0.00000 -0.00020 0.00002 -0.00018 -0.00057 D122 3.14099 0.00000 -0.00009 0.00004 -0.00005 3.14094 D123 3.14123 -0.00000 -0.00016 0.00003 -0.00014 3.14109 D124 -0.00058 0.00000 -0.00005 0.00004 -0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.028314 0.000006 NO RMS Displacement 0.004123 0.000004 NO Predicted change in Energy=-5.320274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762351 -1.445180 2.592528 2 9 0 -3.564282 -1.045402 1.717827 3 9 0 -6.944191 -0.999568 -1.529664 4 8 0 -0.807309 0.403276 -1.191269 5 7 0 -2.261944 1.997296 0.870743 6 7 0 1.601752 -1.022661 0.196611 7 7 0 -2.037193 2.792496 -0.210697 8 7 0 -3.945268 3.408566 0.852267 9 7 0 8.796611 0.575831 -1.740016 10 6 0 -1.524344 -0.142710 -0.104009 11 6 0 -0.841529 -1.497640 0.251919 12 6 0 -1.431058 0.831441 1.092846 13 6 0 -2.985523 -0.385456 -0.485490 14 6 0 -0.758090 -2.406773 -0.969425 15 6 0 0.517928 -1.304742 0.859475 16 6 0 -3.939952 -0.823941 0.432729 17 6 0 -3.436778 -0.163646 -1.788558 18 6 0 2.691280 -0.892400 1.030167 19 6 0 -5.271448 -1.037429 0.116918 20 6 0 -4.762305 -0.365253 -2.159339 21 6 0 -3.405360 2.370331 1.474457 22 6 0 2.418966 -1.085197 2.365802 23 6 0 -5.657987 -0.800195 -1.194266 24 6 0 3.999876 -0.577075 0.454704 25 6 0 -3.076019 3.618545 -0.166602 26 6 0 5.140468 -0.428754 1.260952 27 6 0 4.132972 -0.416723 -0.933884 28 6 0 6.372082 -0.132653 0.704901 29 6 0 5.360182 -0.120681 -1.502459 30 6 0 6.492882 0.023877 -0.686078 31 6 0 7.757600 0.327380 -1.264092 32 1 0 -1.480061 -1.967288 1.008624 33 1 0 -0.391769 1.153930 1.203011 34 1 0 -1.757127 0.369695 2.025542 35 1 0 -0.119275 -1.960060 -1.732746 36 1 0 -1.750006 -2.570840 -1.398002 37 1 0 -0.339028 -3.376985 -0.694027 38 1 0 -1.069762 1.338653 -1.260561 39 1 0 -2.714569 0.171866 -2.525132 40 1 0 -5.976527 -1.373446 0.866804 41 1 0 -5.100707 -0.190975 -3.173979 42 1 0 -3.787837 1.867412 2.352015 43 1 0 3.093013 -1.045890 3.209631 44 1 0 -3.197957 4.404521 -0.898668 45 1 0 5.066766 -0.545501 2.337591 46 1 0 3.254237 -0.528931 -1.559428 47 1 0 7.245909 -0.020685 1.337802 48 1 0 5.451928 0.000385 -2.576699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432232 0.000000 3 F 8.751105 4.687439 0.000000 4 O 4.494190 4.261737 6.304268 0.000000 5 N 4.895053 3.416380 6.055294 2.984754 0.000000 6 N 2.573623 5.385399 8.718583 3.124593 4.950024 7 N 5.801156 4.558581 6.340194 2.860508 1.361016 8 N 6.982051 4.553260 5.839417 4.801520 2.196726 9 N 9.349052 12.937418 15.820841 9.621133 11.451125 10 C 3.767853 2.880154 5.669342 1.412223 2.464512 11 C 2.837892 3.125187 6.376880 2.386931 3.822970 12 C 3.499013 2.909259 6.373758 2.406152 1.448765 13 C 4.964249 2.371729 4.139866 2.421742 2.835567 14 C 3.990478 4.116961 6.368826 2.819222 5.004360 15 C 1.755830 4.179530 7.841195 2.979787 4.316396 16 C 5.211749 1.357073 3.592671 3.735891 3.311638 17 C 6.202333 3.617801 3.614933 2.755405 3.622400 18 C 2.543090 6.295105 9.970282 4.342083 5.736740 19 C 6.534649 2.340382 2.347496 4.869858 4.339922 20 C 7.366703 4.114642 2.357854 4.143644 4.584195 21 C 5.760037 3.428078 5.736226 4.210138 1.345743 22 C 1.710370 6.018365 10.141533 5.027639 5.800679 23 C 7.481748 3.594998 1.344085 4.997741 4.860383 24 C 3.975609 7.683183 11.130536 5.174876 6.783131 25 C 6.927279 5.053896 6.176379 4.066318 2.089796 26 C 4.687657 8.738516 12.415811 6.487042 7.799595 27 C 4.985418 8.165448 11.108475 5.014482 7.069591 28 C 6.062586 10.029480 13.530261 7.444887 8.894414 29 C 6.297878 9.532650 12.335752 6.197525 8.259220 30 C 6.763606 10.395608 13.502371 7.327479 9.108515 31 C 8.182237 11.788189 14.763942 8.565556 10.379663 32 H 2.794595 2.386802 6.102140 3.303285 4.043301 33 H 3.165141 3.894475 7.418848 2.543370 2.078274 34 H 3.156424 2.315815 6.435838 3.354274 2.058516 35 H 4.444138 4.960961 6.895163 2.520307 5.199024 36 H 4.848028 3.914965 5.428241 3.126784 5.126125 37 H 3.968168 4.653556 7.069553 3.841472 5.918531 38 H 5.094376 4.558196 6.328397 0.973968 2.529341 39 H 6.394862 4.495159 4.500324 2.338885 3.881885 40 H 6.956705 2.578910 2.611363 5.840651 5.015979 41 H 8.318719 5.198116 2.599236 4.766292 5.404339 42 H 5.633411 2.989424 5.766245 4.856141 2.130584 43 H 2.443815 6.822394 11.099933 6.056443 6.588394 44 H 7.879816 6.056559 6.605801 4.670201 3.130761 45 H 4.404816 8.667699 12.626359 6.917932 7.894773 46 H 4.928260 7.582832 10.209325 4.183385 6.535733 47 H 6.755742 10.865298 14.509980 8.451643 9.730862 48 H 7.127601 10.041348 12.480383 6.423378 8.681954 6 7 8 9 10 6 N 0.000000 7 N 5.288028 0.000000 8 N 7.129873 2.269402 0.000000 9 N 7.620480 11.163500 13.307885 0.000000 10 C 3.261466 2.981581 4.403055 10.474490 0.000000 11 C 2.489635 4.477598 5.836477 10.057874 1.558447 12 C 3.665906 2.431534 3.608421 10.615821 1.546006 13 C 4.681280 3.327795 4.135857 11.887666 1.529542 14 C 2.973930 5.407788 6.877124 10.039027 2.542061 15 C 1.301395 4.945833 6.491182 8.878654 2.539586 16 C 5.550290 4.136799 4.253253 12.996162 2.566579 17 C 5.483209 3.631426 4.471377 12.255815 2.548636 18 C 1.377990 6.121818 7.910356 6.863286 4.429433 19 C 6.873677 5.023551 4.697486 14.281495 3.858772 20 C 6.817911 4.603783 4.896839 13.598003 3.841653 21 C 6.181946 2.211299 1.325350 12.745241 3.513566 22 C 2.318866 6.444548 7.936508 7.764736 4.747414 23 C 7.395122 5.194707 4.983511 14.530199 4.325269 24 C 2.452786 6.945715 8.897679 5.399505 5.569366 25 C 6.599565 1.327954 1.355646 12.356905 4.069232 26 C 3.742734 8.003813 9.871304 4.835534 6.809160 27 C 2.837650 6.992355 9.114885 4.835757 5.724422 28 C 4.879193 8.950459 10.909155 3.515382 7.937757 29 C 4.222109 8.054589 10.227009 3.514344 7.025158 30 C 5.079128 8.980725 11.080505 2.592799 8.040054 31 C 6.469215 10.155019 12.285349 1.169519 9.365963 32 H 3.324041 4.944965 5.916207 10.937663 2.137522 33 H 3.118415 2.718619 4.223004 9.665503 2.161551 34 H 4.070099 3.308952 3.924190 11.207288 2.202665 35 H 2.750104 5.346198 7.081149 9.269511 2.815984 36 H 4.021682 5.500686 6.755456 11.011342 2.760645 37 H 3.178475 6.417154 7.838348 10.008934 3.494800 38 H 3.851771 2.037596 4.125181 9.907426 1.933570 39 H 5.240745 3.561341 4.837114 11.544994 2.716142 40 H 7.615938 5.833903 5.195562 15.127485 4.720076 41 H 7.548214 5.202621 5.522898 13.992130 4.713536 42 H 6.484285 3.238522 2.156197 13.295911 3.898211 43 H 3.361946 7.262978 8.656601 7.723990 5.754644 44 H 7.327425 2.102214 2.148528 12.618891 4.910170 45 H 4.100951 8.252407 9.952767 5.638795 7.040340 46 H 2.461331 6.391414 8.552954 5.654293 5.010214 47 H 5.844894 9.822821 11.714860 3.497638 8.888816 48 H 4.854043 8.335513 10.567913 3.495437 7.402908 11 12 13 14 15 11 C 0.000000 12 C 2.545451 0.000000 13 C 2.525359 2.527518 0.000000 14 C 1.524850 3.897676 3.046535 0.000000 15 C 1.501485 2.901084 3.863702 2.487483 0.000000 16 C 3.175970 3.077433 1.395110 3.820424 4.503996 17 C 3.560675 3.649055 1.396716 3.588589 4.894270 18 C 3.667795 4.468694 5.897483 4.264956 2.218698 19 C 4.455805 4.381063 2.452227 4.840005 5.842921 20 C 4.740143 4.806870 2.441134 4.649456 6.154408 21 C 4.798856 2.532129 3.407641 5.983421 5.410781 22 C 3.907612 4.485153 6.150447 4.792075 2.435398 23 C 5.077021 5.075436 2.795789 5.161457 6.527966 24 C 4.932318 5.646785 7.050992 5.292842 3.580125 25 C 5.598522 3.472759 4.017698 6.505519 6.181266 26 C 6.159947 6.693378 8.311658 6.609094 4.721907 27 C 5.226870 6.051775 7.132672 5.280535 4.131979 28 C 7.355580 7.872037 9.436404 7.669051 5.972336 29 C 6.590529 7.332331 8.411606 6.553136 5.516172 30 C 7.549068 8.161223 9.489360 7.652773 6.313005 31 C 8.920426 9.499509 10.794863 8.948710 7.719210 32 H 1.095854 2.800425 2.645938 2.151062 2.110254 33 H 2.852662 1.093735 3.456632 4.187156 2.643980 34 H 2.733312 1.090620 2.895599 4.204364 3.056032 35 H 2.162032 4.182969 3.500058 1.091007 2.748651 36 H 2.167794 4.228661 2.671158 1.092929 3.441327 37 H 2.163160 4.700670 3.999583 1.092139 2.727991 38 H 3.222459 2.434405 2.691362 3.769631 3.742038 39 H 3.742665 3.895152 2.131704 3.591297 4.907644 40 H 5.173172 5.057065 3.427962 5.627751 6.494823 41 H 5.620031 5.719918 3.426339 5.350527 7.005590 42 H 4.941124 2.865860 3.710870 6.203224 5.552464 43 H 4.942949 5.335950 7.144136 5.843586 3.495897 44 H 6.458491 4.455891 4.812455 7.235447 7.035237 45 H 6.337550 6.757742 8.534328 6.951952 4.842850 46 H 4.581994 5.553121 6.333130 4.469135 3.733679 47 H 8.292598 8.722149 10.399022 8.664913 6.866100 48 H 7.060648 7.844215 8.701299 6.851428 6.152641 16 17 18 19 20 16 C 0.000000 17 C 2.371348 0.000000 18 C 6.658443 6.784496 0.000000 19 C 1.384989 2.785740 8.016240 0.000000 20 C 2.757803 1.391095 8.124455 2.427426 0.000000 21 C 3.402111 4.131499 6.929057 4.115583 4.746493 22 C 6.651380 7.238625 1.376679 8.012629 8.518560 23 C 2.366288 2.385822 8.640999 1.387406 1.386646 24 C 7.943695 7.778623 1.463903 9.288890 9.146251 25 C 4.565223 4.131084 7.419071 5.155423 4.762899 26 C 9.126673 9.107082 2.503348 10.492249 10.476991 27 C 8.197900 7.622049 2.482386 9.483279 8.979440 28 C 10.338762 10.120871 3.772442 11.693423 11.499241 29 C 9.525336 8.801716 3.759360 10.793255 10.146726 30 C 10.526849 9.992436 4.270508 11.839368 11.357867 31 C 11.875920 11.217410 5.693776 13.172926 12.570968 32 H 2.773078 3.860841 4.307660 4.004297 4.834836 33 H 4.134599 4.467389 3.704394 5.458289 5.719694 34 H 2.954073 4.201551 4.729903 4.239492 5.204275 35 H 4.536257 3.773069 4.083235 5.551341 4.927791 36 H 3.346505 2.965185 5.332747 4.128788 3.810275 37 H 4.555684 4.595606 4.281212 5.519050 5.548247 38 H 3.972661 2.852796 4.936646 5.019699 4.164850 39 H 3.352930 1.084756 6.557135 3.870459 2.148377 40 H 2.153605 3.868447 8.682682 1.082761 3.412965 41 H 3.841399 2.165363 8.881549 3.402299 1.083689 42 H 3.309106 4.625233 7.165389 3.954094 5.127056 43 H 7.564591 8.270333 2.221488 8.917911 9.539136 44 H 5.446099 4.660160 8.152355 5.911481 5.175638 45 H 9.210157 9.459449 2.733611 10.585464 10.810435 46 H 7.470748 6.704895 2.674889 8.703793 8.040624 47 H 11.251127 11.131683 4.647491 12.617787 12.511832 48 H 9.896645 8.925086 4.629009 11.105108 10.229293 21 22 23 24 25 21 C 0.000000 22 C 6.830662 0.000000 23 C 4.716847 8.831334 0.000000 24 C 8.035211 2.531750 9.800163 0.000000 25 C 2.087960 7.663753 5.219953 8.249699 0.000000 26 C 8.995090 3.009682 11.080284 1.404630 9.269801 27 C 8.390127 3.777910 9.801925 1.404138 8.297088 28 C 10.122031 4.392387 12.197336 2.426411 10.202824 29 C 9.586547 4.954239 11.043403 2.426771 9.323938 30 C 10.399469 5.209684 12.189379 2.806707 10.235007 31 C 11.674116 6.608519 13.463071 4.229987 11.375569 32 H 4.768513 4.221661 4.865172 5.680601 5.927037 33 H 3.261141 3.777036 6.107257 4.779423 3.892989 34 H 2.650077 4.435340 5.191581 6.042101 4.135214 35 H 6.311639 4.899607 5.684415 4.864668 6.505073 36 H 5.950327 5.809792 4.295231 6.361506 6.448499 37 H 6.865592 4.713956 5.931391 5.290101 7.530387 38 H 3.741617 5.585408 5.062694 5.684486 3.227959 39 H 4.615967 7.201015 3.373398 7.384044 4.192005 40 H 4.582140 8.533134 2.162890 10.016618 5.865223 41 H 5.571575 9.382659 2.144988 9.804949 5.258909 42 H 1.081354 6.873317 4.815568 8.379963 3.149061 43 H 7.543888 1.080709 9.799727 2.937994 8.438771 44 H 3.132517 8.505503 5.764391 8.857579 1.080994 45 H 9.001333 2.702390 11.294211 2.164374 9.482363 46 H 7.871493 4.051486 8.923825 2.148260 7.695041 47 H 10.917196 5.048698 13.173061 3.409716 11.047598 48 H 10.023974 5.899632 11.224181 3.410472 9.572122 26 27 28 29 30 26 C 0.000000 27 C 2.415056 0.000000 28 C 1.383380 2.789252 0.000000 29 C 2.789198 1.384544 2.428277 0.000000 30 C 2.413467 2.413443 1.404962 1.403704 0.000000 31 C 3.714427 3.714923 2.451169 2.450549 1.423281 32 H 6.801629 6.138707 8.069342 7.516942 8.390743 33 H 5.754467 5.244669 6.903122 6.482989 7.228008 34 H 6.985624 6.638518 8.251090 7.958853 8.691094 35 H 6.242758 4.593656 7.170722 5.784531 6.982273 36 H 7.690071 6.282122 8.737006 7.521234 8.670904 37 H 6.522184 5.368377 7.584306 6.613477 7.631574 38 H 6.931718 5.500592 7.836379 6.597905 7.697548 39 H 8.740526 7.054597 9.648475 8.144510 9.390483 40 H 11.164021 10.313087 12.411846 11.649197 12.643184 41 H 11.162742 9.504200 12.110904 10.593824 11.859474 42 H 9.283180 8.874324 10.485094 10.124018 10.877583 43 H 2.893143 4.318110 4.226105 5.310354 5.280157 44 H 9.876935 8.774290 10.711818 9.699678 10.637086 45 H 1.085455 3.404571 2.130720 3.874604 3.391249 46 H 3.394473 1.084468 3.873652 2.145907 3.399582 47 H 2.145998 3.873987 1.084746 3.410726 2.159890 48 H 3.874110 2.147665 3.410760 1.084926 2.158375 31 32 33 34 35 31 C 0.000000 32 H 9.785966 0.000000 33 H 8.554648 3.311218 0.000000 34 H 10.067449 2.563665 1.776452 0.000000 35 H 8.215667 3.060540 4.288340 4.715405 0.000000 36 H 9.940432 2.495796 4.741728 4.513031 1.773242 37 H 8.922034 2.487614 4.912303 4.841970 1.770566 38 H 8.885101 4.030731 2.561833 3.494256 3.465241 39 H 10.548969 4.311313 4.500989 4.654510 3.450875 40 H 14.002135 4.537727 6.139233 4.710048 6.434996 41 H 13.009705 5.810210 6.568174 6.207165 5.479186 42 H 12.196108 4.672842 3.655481 2.544312 6.692770 43 H 6.607454 5.158139 4.583605 5.189393 5.965030 44 H 11.695335 6.869417 4.781014 5.187178 7.119120 45 H 4.579807 6.829976 5.828459 6.892059 6.742673 46 H 4.593558 5.574705 4.874059 6.226821 3.668617 47 H 2.674478 8.946517 7.728649 9.037701 8.211905 48 H 2.673198 8.048524 7.054479 8.560811 5.966063 36 37 38 39 40 36 H 0.000000 37 H 1.770962 0.000000 38 H 3.970612 4.805432 0.000000 39 H 3.118211 4.646556 2.380320 0.000000 40 H 4.942325 6.183183 5.996458 4.953139 0.000000 41 H 4.477170 6.242948 4.716932 2.499262 4.300375 42 H 6.157392 6.976844 4.551728 5.273836 4.183225 43 H 6.856426 5.696617 6.557237 8.252178 9.372976 44 H 7.141538 8.292599 3.749630 4.560090 6.649981 45 H 8.032747 6.814002 7.358921 9.203796 11.171527 46 H 5.407208 4.666036 4.719551 6.086900 9.581587 47 H 9.742402 8.539576 8.817578 10.685058 13.299798 48 H 7.737465 6.963207 6.786429 8.168460 12.014770 41 42 43 44 45 41 H 0.000000 42 H 6.041291 0.000000 43 H 10.422015 7.521232 0.000000 44 H 5.469560 4.165552 9.282317 0.000000 45 H 11.570678 9.177491 2.215072 10.162762 0.000000 46 H 8.516224 8.404323 4.799704 8.149010 4.297940 47 H 13.146258 11.239978 4.669190 11.561081 2.454318 48 H 10.571257 10.637259 6.335675 9.850518 4.959494 46 47 48 46 H 0.000000 47 H 4.958397 0.000000 48 H 2.478883 4.306057 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935536 0.0605073 0.0594161 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7227756113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000060 -0.000199 0.000101 Rot= 1.000000 -0.000196 -0.000003 0.000012 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1459 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2908 1149. Error on total polarization charges = 0.01007 SCF Done: E(RM06L) = -1795.28988120 A.U. after 8 cycles NFock= 8 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 -0.000022624 -0.000020906 -0.000049653 2 9 -0.000000660 0.000001445 -0.000023872 3 9 -0.000062710 -0.000005727 -0.000019581 4 8 -0.000030073 0.000009902 -0.000030215 5 7 -0.000072812 0.000047934 0.000092964 6 7 0.000012163 0.000014105 0.000031801 7 7 -0.000028498 0.000032354 -0.000009422 8 7 0.000024748 0.000002479 -0.000002705 9 7 -0.000050907 0.000008255 0.000036796 10 6 0.000005108 -0.000085167 0.000029845 11 6 0.000002681 0.000068684 -0.000004978 12 6 0.000019323 -0.000019107 -0.000052197 13 6 0.000015205 0.000014705 -0.000072980 14 6 0.000013782 0.000016669 0.000013060 15 6 0.000022353 -0.000002623 0.000001904 16 6 0.000045285 -0.000000982 0.000063944 17 6 0.000053450 0.000013899 0.000077383 18 6 0.000010972 0.000016781 -0.000017496 19 6 -0.000066815 0.000001893 -0.000060424 20 6 -0.000050494 -0.000012911 -0.000003259 21 6 0.000081982 -0.000068547 -0.000039428 22 6 -0.000017052 -0.000010634 0.000016181 23 6 0.000103470 0.000016609 0.000037173 24 6 -0.000002670 -0.000004429 -0.000025931 25 6 0.000007746 -0.000004067 -0.000027226 26 6 -0.000014806 0.000004868 -0.000051076 27 6 -0.000019436 -0.000018019 0.000070362 28 6 -0.000045692 -0.000002657 -0.000055564 29 6 0.000032339 0.000008572 0.000041754 30 6 -0.000007902 0.000010399 0.000040092 31 6 0.000101472 -0.000006371 -0.000070652 32 1 0.000003285 -0.000022580 0.000012757 33 1 0.000003743 0.000005713 0.000009278 34 1 -0.000031242 -0.000028920 0.000010769 35 1 -0.000013607 -0.000002116 0.000006564 36 1 -0.000020572 0.000002033 -0.000018168 37 1 0.000001638 -0.000015205 -0.000007305 38 1 0.000016810 0.000009867 0.000007265 39 1 0.000000442 -0.000003444 -0.000011543 40 1 0.000011537 -0.000001906 -0.000001131 41 1 0.000004478 0.000007375 0.000009785 42 1 -0.000025492 0.000009180 0.000023028 43 1 0.000007378 -0.000002269 -0.000004283 44 1 -0.000008434 0.000015845 0.000002308 45 1 -0.000009979 -0.000008824 0.000026512 46 1 -0.000017539 0.000000860 -0.000001071 47 1 0.000010908 0.000001326 -0.000005810 48 1 0.000007717 0.000005656 0.000004443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103470 RMS 0.000032669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071459 RMS 0.000018297 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= -4.94D-07 DEPred=-5.32D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.80D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00335 0.00470 0.00518 0.00711 Eigenvalues --- 0.00981 0.01067 0.01287 0.01525 0.01583 Eigenvalues --- 0.01711 0.01778 0.01803 0.01964 0.02030 Eigenvalues --- 0.02036 0.02072 0.02125 0.02131 0.02141 Eigenvalues --- 0.02171 0.02171 0.02184 0.02193 0.02208 Eigenvalues --- 0.02213 0.02231 0.02243 0.02259 0.02262 Eigenvalues --- 0.02271 0.02345 0.02449 0.02459 0.02507 Eigenvalues --- 0.02737 0.02811 0.03913 0.04932 0.05125 Eigenvalues --- 0.05411 0.05637 0.05677 0.05764 0.05976 Eigenvalues --- 0.06780 0.07486 0.08321 0.09293 0.12832 Eigenvalues --- 0.14972 0.15943 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16022 0.16054 0.16139 0.16288 0.17048 Eigenvalues --- 0.17568 0.18955 0.19821 0.21973 0.22198 Eigenvalues --- 0.22453 0.22817 0.23220 0.23391 0.23887 Eigenvalues --- 0.24249 0.24490 0.24648 0.24898 0.25001 Eigenvalues --- 0.25023 0.25267 0.25506 0.26110 0.27375 Eigenvalues --- 0.27605 0.28166 0.29027 0.29257 0.29828 Eigenvalues --- 0.31129 0.32392 0.33285 0.33433 0.34324 Eigenvalues --- 0.34364 0.34525 0.34607 0.34876 0.35282 Eigenvalues --- 0.35366 0.35393 0.35421 0.35459 0.35530 Eigenvalues --- 0.35643 0.35735 0.35854 0.35923 0.36436 Eigenvalues --- 0.36940 0.39580 0.41428 0.42102 0.42244 Eigenvalues --- 0.42930 0.43302 0.44719 0.45155 0.46148 Eigenvalues --- 0.46723 0.46838 0.47054 0.47368 0.47516 Eigenvalues --- 0.47738 0.48264 0.48555 0.51179 0.51934 Eigenvalues --- 0.52830 0.53473 0.54771 0.56784 0.60663 Eigenvalues --- 0.63021 0.68568 1.23661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.00446247D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91204 0.74993 -0.80530 0.08400 0.05933 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00159837 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31804 -0.00004 0.00024 -0.00023 0.00000 3.31804 R2 3.23213 0.00000 -0.00011 0.00006 -0.00005 3.23208 R3 2.56450 -0.00002 0.00004 -0.00005 -0.00002 2.56448 R4 2.53995 0.00007 -0.00002 0.00010 0.00008 2.54003 R5 2.66871 0.00002 -0.00008 0.00007 -0.00001 2.66870 R6 1.84053 0.00000 -0.00001 0.00001 0.00000 1.84054 R7 2.57195 0.00005 -0.00001 0.00004 0.00003 2.57198 R8 2.73777 0.00004 -0.00002 0.00008 0.00007 2.73783 R9 2.54309 -0.00007 0.00007 -0.00012 -0.00005 2.54304 R10 2.45928 -0.00002 0.00000 -0.00001 -0.00001 2.45928 R11 2.60402 -0.00002 0.00009 -0.00007 0.00002 2.60404 R12 2.50947 -0.00003 -0.00002 -0.00001 -0.00003 2.50944 R13 2.50455 0.00002 0.00003 -0.00001 0.00002 2.50457 R14 2.56180 -0.00001 0.00006 -0.00004 0.00001 2.56182 R15 2.21007 -0.00006 0.00005 -0.00005 -0.00001 2.21006 R16 2.94504 -0.00004 0.00013 -0.00022 -0.00009 2.94495 R17 2.92153 -0.00002 -0.00002 -0.00003 -0.00004 2.92149 R18 2.89041 -0.00006 -0.00002 -0.00008 -0.00009 2.89032 R19 2.88155 -0.00001 -0.00001 -0.00001 -0.00002 2.88153 R20 2.83740 -0.00001 -0.00003 -0.00001 -0.00004 2.83736 R21 2.07086 0.00002 -0.00009 0.00008 -0.00001 2.07085 R22 2.06686 0.00001 -0.00001 0.00002 0.00001 2.06687 R23 2.06097 0.00003 -0.00003 0.00005 0.00002 2.06100 R24 2.63638 0.00001 -0.00006 0.00006 0.00000 2.63638 R25 2.63941 -0.00007 0.00012 -0.00015 -0.00003 2.63938 R26 2.06170 -0.00002 0.00004 -0.00004 -0.00001 2.06170 R27 2.06534 0.00002 -0.00001 0.00005 0.00004 2.06537 R28 2.06384 0.00001 -0.00001 0.00003 0.00002 2.06387 R29 2.61725 0.00004 0.00000 0.00005 0.00005 2.61731 R30 2.62879 0.00003 -0.00006 0.00007 0.00001 2.62880 R31 2.04989 0.00001 -0.00001 0.00001 0.00000 2.04989 R32 2.60155 0.00001 -0.00002 0.00003 0.00001 2.60156 R33 2.76638 -0.00002 -0.00005 0.00000 -0.00004 2.76633 R34 2.62182 -0.00004 -0.00001 -0.00005 -0.00006 2.62176 R35 2.04612 -0.00001 -0.00000 -0.00001 -0.00001 2.04611 R36 2.62038 -0.00003 0.00007 -0.00008 -0.00001 2.62037 R37 2.04788 -0.00001 0.00001 -0.00002 -0.00001 2.04786 R38 2.04346 0.00002 -0.00004 0.00005 0.00001 2.04347 R39 2.04224 0.00000 -0.00001 0.00001 -0.00000 2.04224 R40 2.65437 -0.00003 0.00004 -0.00006 -0.00002 2.65435 R41 2.65344 -0.00007 0.00003 -0.00010 -0.00007 2.65336 R42 2.04278 0.00001 -0.00002 0.00002 0.00000 2.04279 R43 2.61421 0.00001 0.00004 -0.00001 0.00003 2.61424 R44 2.05121 0.00003 -0.00005 0.00007 0.00002 2.05123 R45 2.61641 0.00004 -0.00001 0.00006 0.00004 2.61645 R46 2.04935 0.00002 -0.00000 0.00002 0.00002 2.04937 R47 2.65499 -0.00004 0.00004 -0.00008 -0.00005 2.65495 R48 2.04987 0.00001 -0.00003 0.00003 -0.00001 2.04987 R49 2.65262 -0.00003 0.00004 -0.00005 -0.00002 2.65260 R50 2.05021 -0.00000 -0.00003 0.00001 -0.00002 2.05019 R51 2.68961 0.00006 -0.00008 0.00012 0.00005 2.68966 A1 1.55795 0.00000 -0.00003 0.00002 -0.00001 1.55794 A2 1.86424 0.00001 0.00009 -0.00005 0.00005 1.86429 A3 2.09126 -0.00001 -0.00012 0.00003 -0.00009 2.09117 A4 1.91220 -0.00000 -0.00003 0.00002 -0.00001 1.91219 A5 2.26735 0.00002 0.00015 -0.00010 0.00005 2.26740 A6 1.95073 0.00001 -0.00002 0.00001 -0.00002 1.95071 A7 1.78020 0.00002 0.00002 -0.00003 -0.00001 1.78019 A8 1.78540 0.00003 -0.00005 0.00001 -0.00004 1.78535 A9 1.86450 -0.00001 -0.00006 0.00004 -0.00002 1.86448 A10 1.89840 0.00001 0.00002 0.00004 0.00006 1.89846 A11 1.93305 -0.00000 0.00000 -0.00004 -0.00004 1.93301 A12 1.92259 0.00002 -0.00004 0.00008 0.00003 1.92262 A13 1.91510 0.00002 0.00001 0.00009 0.00010 1.91520 A14 1.92914 -0.00004 0.00007 -0.00019 -0.00013 1.92901 A15 1.93842 -0.00003 0.00003 -0.00008 -0.00005 1.93837 A16 1.95780 -0.00000 -0.00000 0.00002 0.00001 1.95781 A17 1.84940 0.00002 -0.00000 0.00011 0.00011 1.84951 A18 1.92960 0.00003 -0.00006 0.00014 0.00009 1.92968 A19 1.90651 -0.00001 0.00001 -0.00010 -0.00009 1.90642 A20 1.87886 -0.00001 0.00002 -0.00009 -0.00007 1.87879 A21 1.93240 0.00000 0.00001 -0.00001 -0.00000 1.93239 A22 1.89983 -0.00001 -0.00015 0.00012 -0.00003 1.89981 A23 1.87585 0.00001 0.00017 -0.00019 -0.00002 1.87583 A24 1.89769 0.00001 -0.00015 0.00025 0.00010 1.89779 A25 1.95762 -0.00002 0.00016 -0.00026 -0.00010 1.95751 A26 1.89947 0.00001 -0.00004 0.00009 0.00005 1.89952 A27 2.14037 -0.00003 0.00007 -0.00008 -0.00001 2.14036 A28 2.11312 0.00001 -0.00001 0.00001 0.00000 2.11312 A29 2.02966 0.00002 -0.00006 0.00006 0.00000 2.02966 A30 1.92656 -0.00000 0.00010 -0.00004 0.00006 1.92662 A31 1.93256 -0.00000 0.00003 -0.00004 -0.00001 1.93255 A32 1.92695 0.00001 -0.00007 0.00009 0.00003 1.92698 A33 1.89496 -0.00000 -0.00002 -0.00004 -0.00006 1.89490 A34 1.89177 -0.00000 -0.00002 0.00003 0.00001 1.89178 A35 1.88996 -0.00000 -0.00002 0.00000 -0.00002 1.88993 A36 1.98684 0.00001 -0.00002 0.00004 0.00002 1.98686 A37 2.11198 -0.00005 -0.00012 -0.00007 -0.00019 2.11179 A38 2.18436 0.00004 0.00014 0.00003 0.00017 2.18453 A39 2.07736 0.00000 -0.00003 0.00004 0.00001 2.07737 A40 2.04531 0.00002 -0.00005 0.00004 -0.00001 2.04530 A41 2.16045 -0.00002 0.00008 -0.00008 0.00000 2.16045 A42 2.13354 -0.00001 -0.00000 -0.00001 -0.00001 2.13353 A43 2.05727 0.00001 0.00004 0.00002 0.00007 2.05734 A44 2.09236 -0.00001 -0.00004 -0.00002 -0.00006 2.09231 A45 2.00120 -0.00001 -0.00000 -0.00002 -0.00002 2.00118 A46 2.08215 -0.00003 0.00003 -0.00007 -0.00004 2.08211 A47 2.19983 0.00003 -0.00002 0.00008 0.00006 2.19989 A48 2.04540 -0.00000 -0.00003 0.00001 -0.00002 2.04537 A49 2.11291 -0.00001 -0.00000 -0.00004 -0.00004 2.11287 A50 2.12487 0.00001 0.00004 0.00003 0.00006 2.12494 A51 2.06626 0.00000 0.00002 -0.00002 0.00001 2.06627 A52 2.12210 -0.00000 -0.00000 -0.00001 -0.00001 2.12209 A53 2.09482 0.00000 -0.00002 0.00002 0.00000 2.09483 A54 1.93122 -0.00001 0.00003 0.00000 0.00003 1.93125 A55 2.13610 0.00003 -0.00008 0.00015 0.00006 2.13616 A56 2.21583 -0.00002 0.00005 -0.00015 -0.00010 2.21573 A57 1.92802 -0.00001 0.00008 -0.00005 0.00003 1.92805 A58 2.10396 0.00001 -0.00008 0.00007 -0.00001 2.10395 A59 2.25115 -0.00000 -0.00000 -0.00002 -0.00002 2.25112 A60 2.06812 -0.00000 0.00005 -0.00003 0.00001 2.06813 A61 2.08400 -0.00001 -0.00003 -0.00000 -0.00004 2.08397 A62 2.13107 0.00001 -0.00001 0.00004 0.00002 2.13109 A63 2.12114 0.00003 -0.00001 0.00006 0.00006 2.12120 A64 2.09218 -0.00001 -0.00003 0.00001 -0.00002 2.09216 A65 2.06986 -0.00002 0.00003 -0.00007 -0.00004 2.06983 A66 2.01552 -0.00004 0.00003 -0.00000 0.00003 2.01555 A67 2.11535 0.00003 -0.00002 0.00004 0.00002 2.11537 A68 2.15228 0.00001 -0.00001 -0.00004 -0.00005 2.15223 A69 2.11160 0.00001 -0.00002 0.00003 0.00001 2.11161 A70 2.09767 -0.00001 0.00002 -0.00004 -0.00002 2.09766 A71 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 A72 2.11128 0.00000 0.00004 -0.00001 0.00003 2.11130 A73 2.07352 -0.00001 0.00001 -0.00003 -0.00002 2.07349 A74 2.09839 0.00001 -0.00005 0.00004 -0.00001 2.09839 A75 2.09249 0.00003 -0.00006 0.00010 0.00004 2.09252 A76 2.09990 -0.00000 -0.00000 0.00001 0.00000 2.09990 A77 2.09080 -0.00003 0.00007 -0.00011 -0.00004 2.09076 A78 2.09258 0.00002 -0.00010 0.00012 0.00002 2.09259 A79 2.10068 -0.00000 0.00003 -0.00002 0.00001 2.10068 A80 2.08993 -0.00002 0.00007 -0.00009 -0.00002 2.08991 A81 2.08857 -0.00004 0.00012 -0.00017 -0.00005 2.08852 A82 2.09697 0.00003 -0.00006 0.00009 0.00004 2.09701 A83 2.09764 0.00002 -0.00006 0.00008 0.00002 2.09766 A84 3.14242 -0.00002 -0.00039 0.00016 -0.00023 3.14218 A85 3.14262 -0.00003 -0.00020 -0.00045 -0.00065 3.14197 D1 0.00803 0.00000 0.00003 0.00013 0.00015 0.00819 D2 -3.12981 0.00000 0.00002 0.00018 0.00019 -3.12962 D3 -0.00652 -0.00000 -0.00001 -0.00015 -0.00016 -0.00669 D4 -3.13678 0.00000 0.00006 -0.00004 0.00002 -3.13676 D5 -2.88189 0.00001 0.00103 -0.00011 0.00092 -2.88097 D6 -0.80702 0.00003 0.00095 0.00003 0.00098 -0.80603 D7 1.31641 -0.00001 0.00105 -0.00021 0.00084 1.31725 D8 3.00521 -0.00000 -0.00003 -0.00023 -0.00026 3.00496 D9 0.01577 -0.00000 -0.00007 0.00009 0.00002 0.01579 D10 -1.03692 -0.00000 -0.00027 0.00010 -0.00017 -1.03709 D11 1.04816 0.00001 -0.00054 0.00048 -0.00006 1.04809 D12 3.10271 0.00002 -0.00058 0.00055 -0.00003 3.10269 D13 1.91739 -0.00001 -0.00024 -0.00028 -0.00052 1.91688 D14 -2.28071 -0.00000 -0.00051 0.00010 -0.00041 -2.28113 D15 -0.22616 0.00001 -0.00055 0.00017 -0.00037 -0.22653 D16 -0.02245 -0.00000 0.00003 -0.00015 -0.00012 -0.02257 D17 3.12886 0.00000 0.00052 -0.00036 0.00016 3.12902 D18 -2.99177 0.00001 0.00001 0.00020 0.00021 -2.99156 D19 0.15955 0.00001 0.00050 -0.00001 0.00049 0.16003 D20 -0.00707 -0.00000 -0.00004 -0.00006 -0.00010 -0.00718 D21 3.13059 -0.00000 -0.00003 -0.00012 -0.00014 3.13044 D22 0.00190 0.00000 0.00003 -0.00006 -0.00003 0.00187 D23 3.13986 -0.00000 0.00015 -0.00022 -0.00007 3.13978 D24 -0.00462 0.00001 0.00010 -0.00000 0.00009 -0.00453 D25 3.12854 -0.00000 0.00003 -0.00007 -0.00005 3.12849 D26 0.01805 0.00001 0.00003 0.00014 0.00016 0.01822 D27 -3.13381 0.00000 -0.00049 0.00036 -0.00013 -3.13394 D28 -0.00818 -0.00001 -0.00008 -0.00008 -0.00016 -0.00834 D29 -3.14114 0.00000 -0.00001 -0.00001 -0.00002 -3.14116 D30 -0.95219 -0.00000 0.00012 0.00005 0.00017 -0.95203 D31 1.21699 0.00001 0.00006 0.00019 0.00025 1.21724 D32 -3.02063 0.00001 0.00008 0.00015 0.00023 -3.02040 D33 -3.01128 -0.00002 0.00015 -0.00006 0.00009 -3.01119 D34 -0.84210 -0.00000 0.00010 0.00007 0.00017 -0.84193 D35 1.20347 -0.00001 0.00012 0.00003 0.00016 1.20362 D36 1.14425 0.00000 0.00009 0.00007 0.00016 1.14441 D37 -2.96976 0.00002 0.00004 0.00021 0.00025 -2.96951 D38 -0.92418 0.00001 0.00006 0.00017 0.00023 -0.92395 D39 1.28250 -0.00001 -0.00035 -0.00004 -0.00039 1.28211 D40 -0.80387 -0.00001 -0.00008 -0.00034 -0.00042 -0.80428 D41 -2.90537 -0.00002 -0.00002 -0.00046 -0.00048 -2.90585 D42 -2.96261 -0.00001 -0.00044 0.00008 -0.00036 -2.96298 D43 1.23420 -0.00000 -0.00017 -0.00022 -0.00039 1.23381 D44 -0.86730 -0.00001 -0.00011 -0.00034 -0.00045 -0.86775 D45 -0.84331 0.00000 -0.00041 0.00011 -0.00030 -0.84361 D46 -2.92968 0.00001 -0.00014 -0.00019 -0.00033 -2.93000 D47 1.25201 0.00000 -0.00008 -0.00031 -0.00039 1.25162 D48 -3.05431 0.00001 -0.00061 0.00041 -0.00020 -3.05451 D49 0.07730 0.00000 -0.00051 -0.00001 -0.00052 0.07679 D50 1.17468 0.00001 -0.00054 0.00033 -0.00021 1.17447 D51 -1.97689 -0.00000 -0.00044 -0.00009 -0.00053 -1.97742 D52 -0.94905 -0.00000 -0.00054 0.00031 -0.00023 -0.94928 D53 2.18256 -0.00001 -0.00043 -0.00012 -0.00055 2.18201 D54 1.11581 -0.00000 0.00044 -0.00010 0.00034 1.11615 D55 -0.98313 0.00000 0.00039 0.00000 0.00039 -0.98274 D56 -3.07605 0.00000 0.00044 -0.00003 0.00041 -3.07564 D57 -1.06928 -0.00001 0.00047 -0.00017 0.00030 -1.06898 D58 3.11497 0.00000 0.00041 -0.00006 0.00035 3.11532 D59 1.02205 -0.00000 0.00046 -0.00010 0.00036 1.02241 D60 -3.13372 0.00000 0.00047 -0.00007 0.00039 -3.13333 D61 1.05053 0.00001 0.00041 0.00003 0.00044 1.05097 D62 -1.04240 0.00001 0.00046 -0.00000 0.00046 -1.04194 D63 1.77574 0.00002 0.00121 0.00027 0.00148 1.77722 D64 -1.36166 0.00002 0.00120 0.00033 0.00152 -1.36013 D65 -2.33337 0.00001 0.00120 0.00028 0.00149 -2.33189 D66 0.81241 0.00001 0.00119 0.00034 0.00153 0.81395 D67 -0.25213 0.00000 0.00120 0.00019 0.00139 -0.25075 D68 2.89365 0.00001 0.00119 0.00025 0.00143 2.89509 D69 0.00061 -0.00001 0.00025 -0.00045 -0.00020 0.00040 D70 3.12894 -0.00001 0.00026 -0.00047 -0.00021 3.12873 D71 -3.13146 0.00000 0.00015 -0.00005 0.00010 -3.13135 D72 -0.00312 -0.00000 0.00016 -0.00006 0.00010 -0.00303 D73 -3.13161 0.00001 -0.00019 0.00045 0.00026 -3.13135 D74 0.01590 0.00001 -0.00020 0.00047 0.00028 0.01618 D75 0.00062 0.00000 -0.00009 0.00005 -0.00004 0.00058 D76 -3.13506 0.00000 -0.00010 0.00007 -0.00002 -3.13508 D77 3.13235 -0.00000 -0.00008 -0.00002 -0.00010 3.13225 D78 -0.00714 -0.00000 -0.00003 -0.00002 -0.00005 -0.00719 D79 0.00379 -0.00000 -0.00008 -0.00001 -0.00009 0.00370 D80 -3.13570 -0.00000 -0.00004 -0.00001 -0.00004 -3.13574 D81 0.00101 0.00000 -0.00005 0.00004 -0.00001 0.00100 D82 -3.14025 -0.00000 0.00008 -0.00010 -0.00002 -3.14028 D83 3.13657 -0.00000 -0.00004 0.00001 -0.00003 3.13654 D84 -0.00469 -0.00000 0.00009 -0.00013 -0.00004 -0.00473 D85 0.00417 0.00000 -0.00001 0.00015 0.00014 0.00432 D86 3.13320 -0.00000 -0.00009 0.00004 -0.00005 3.13315 D87 -3.13350 0.00001 -0.00013 0.00032 0.00019 -3.13331 D88 -0.00447 0.00000 -0.00021 0.00021 -0.00000 -0.00448 D89 3.13730 -0.00000 -0.00035 -0.00002 -0.00038 3.13692 D90 -0.00461 -0.00000 -0.00033 -0.00009 -0.00041 -0.00502 D91 -0.00838 -0.00001 -0.00023 -0.00020 -0.00043 -0.00881 D92 3.13290 -0.00001 -0.00020 -0.00026 -0.00046 3.13244 D93 3.14112 0.00000 -0.00005 0.00006 0.00001 3.14113 D94 -0.00196 0.00000 -0.00007 0.00010 0.00003 -0.00193 D95 -0.00259 0.00000 -0.00010 0.00006 -0.00004 -0.00263 D96 3.13751 0.00000 -0.00011 0.00009 -0.00002 3.13750 D97 3.13977 -0.00000 0.00012 -0.00008 0.00004 3.13981 D98 -0.00032 -0.00000 0.00013 -0.00011 0.00002 -0.00030 D99 -0.00214 0.00000 -0.00001 0.00006 0.00005 -0.00210 D100 3.14095 0.00000 0.00000 0.00003 0.00003 3.14098 D101 3.13989 -0.00000 -0.00001 -0.00005 -0.00006 3.13983 D102 -0.00212 0.00000 -0.00008 0.00001 -0.00007 -0.00218 D103 -0.00139 -0.00000 -0.00004 0.00001 -0.00002 -0.00142 D104 3.13979 0.00000 -0.00011 0.00007 -0.00003 3.13975 D105 -3.13957 0.00000 0.00001 0.00003 0.00004 -3.13953 D106 0.00199 0.00000 -0.00001 0.00005 0.00005 0.00203 D107 0.00172 -0.00000 0.00004 -0.00003 0.00001 0.00173 D108 -3.13991 0.00000 0.00002 -0.00001 0.00001 -3.13990 D109 0.00011 -0.00000 0.00000 0.00000 0.00001 0.00012 D110 -3.14137 0.00000 -0.00002 0.00003 0.00001 -3.14136 D111 -3.14108 -0.00000 0.00007 -0.00006 0.00002 -3.14106 D112 0.00063 -0.00000 0.00005 -0.00003 0.00002 0.00065 D113 -0.00075 0.00000 -0.00001 0.00003 0.00002 -0.00073 D114 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14077 D115 3.14088 0.00000 0.00001 0.00001 0.00002 3.14090 D116 -0.00078 -0.00000 0.00002 -0.00003 -0.00001 -0.00079 D117 0.00088 0.00000 0.00003 -0.00000 0.00002 0.00091 D118 -3.14062 0.00000 0.00004 -0.00000 0.00003 -3.14059 D119 -3.14082 0.00000 0.00005 -0.00003 0.00002 -3.14080 D120 0.00086 0.00000 0.00006 -0.00003 0.00003 0.00089 D121 -0.00057 -0.00000 -0.00003 -0.00001 -0.00004 -0.00060 D122 3.14094 -0.00000 -0.00003 -0.00002 -0.00005 3.14089 D123 3.14109 -0.00000 -0.00004 0.00002 -0.00001 3.14108 D124 -0.00059 -0.00000 -0.00004 0.00002 -0.00002 -0.00062 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.007726 0.000006 NO RMS Displacement 0.001598 0.000004 NO Predicted change in Energy=-1.879092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762383 -1.448516 2.592115 2 9 0 -3.563811 -1.045561 1.718251 3 9 0 -6.945020 -0.997626 -1.527889 4 8 0 -0.807269 0.401647 -1.191951 5 7 0 -2.260484 1.997131 0.869680 6 7 0 1.601435 -1.022961 0.196598 7 7 0 -2.035021 2.791859 -0.211976 8 7 0 -3.943136 3.409206 0.850203 9 7 0 8.795612 0.579920 -1.739015 10 6 0 -1.524190 -0.143684 -0.104297 11 6 0 -0.841790 -1.498710 0.251860 12 6 0 -1.430301 0.830811 1.092202 13 6 0 -2.985547 -0.385856 -0.485268 14 6 0 -0.758887 -2.408126 -0.969299 15 6 0 0.517766 -1.306129 0.859245 16 6 0 -3.939852 -0.823851 0.433316 17 6 0 -3.437215 -0.163636 -1.788103 18 6 0 2.690981 -0.893228 1.030227 19 6 0 -5.271620 -1.036600 0.118024 20 6 0 -4.763022 -0.364441 -2.158341 21 6 0 -3.403931 2.370864 1.472845 22 6 0 2.418790 -1.087534 2.365674 23 6 0 -5.658538 -0.798995 -1.192947 24 6 0 3.999404 -0.576926 0.454966 25 6 0 -3.073493 3.618359 -0.168510 26 6 0 5.139979 -0.428624 1.261224 27 6 0 4.132380 -0.415623 -0.933483 28 6 0 6.371449 -0.131653 0.705281 29 6 0 5.359447 -0.118685 -1.501954 30 6 0 6.492147 0.025809 -0.685577 31 6 0 7.756734 0.330172 -1.263489 32 1 0 -1.480317 -1.968071 1.008738 33 1 0 -0.390831 1.152733 1.202359 34 1 0 -1.756771 0.369519 2.024996 35 1 0 -0.119789 -1.962009 -1.732725 36 1 0 -1.750911 -2.571618 -1.397895 37 1 0 -0.340492 -3.378585 -0.693714 38 1 0 -1.068714 1.337327 -1.260994 39 1 0 -2.715169 0.171531 -2.524995 40 1 0 -5.976538 -1.372292 0.868198 41 1 0 -5.101751 -0.189830 -3.172807 42 1 0 -3.786915 1.868556 2.350540 43 1 0 3.092891 -1.048943 3.209491 44 1 0 -3.194849 4.404168 -0.900856 45 1 0 5.066376 -0.546067 2.337805 46 1 0 3.253648 -0.527801 -1.559057 47 1 0 7.245267 -0.019718 1.338194 48 1 0 5.451080 0.003108 -2.576112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431926 0.000000 3 F 8.751102 4.687462 0.000000 4 O 4.495115 4.261715 6.304190 0.000000 5 N 4.896630 3.417120 6.054897 2.984581 0.000000 6 N 2.573637 5.384766 8.718737 3.124009 4.948577 7 N 5.802514 4.559471 6.340340 2.860217 1.361031 8 N 6.983811 4.554376 5.838389 4.800986 2.196737 9 N 9.349118 12.936392 15.820895 9.620103 11.447752 10 C 3.768506 2.880125 5.669323 1.412216 2.464518 11 C 2.837725 3.124908 6.377147 2.386868 3.822996 12 C 3.500419 2.909395 6.373396 2.406180 1.448800 13 C 4.964525 2.371729 4.139897 2.421664 2.835530 14 C 3.989834 4.116687 6.369441 2.818996 5.004290 15 C 1.755833 4.179122 7.841349 2.979869 4.316284 16 C 5.211683 1.357064 3.592708 3.735829 3.311892 17 C 6.202729 3.617781 3.614961 2.755279 3.621798 18 C 2.543094 6.294363 9.970324 4.341950 5.735586 19 C 6.534523 2.340388 2.347513 4.869807 4.339982 20 C 7.366963 4.114608 2.357861 4.143523 4.583517 21 C 5.761823 3.428957 5.735018 4.209704 1.345718 22 C 1.710341 6.017677 10.141442 5.028102 5.800755 23 C 7.481764 3.594961 1.344127 4.997635 4.859992 24 C 3.975598 7.682300 11.130549 5.174364 6.781146 25 C 6.928796 5.054941 6.176078 4.065764 2.089785 26 C 4.687728 8.737589 12.415721 6.486692 7.797721 27 C 4.985337 8.164550 11.108593 5.013468 7.066929 28 C 6.062664 10.028496 13.530163 7.444319 8.892076 29 C 6.297845 9.531703 12.335847 6.196388 8.256190 30 C 6.763659 10.394639 13.502384 7.326605 9.105684 31 C 8.182320 11.787203 14.763960 8.564600 10.376599 32 H 2.794051 2.386500 6.102395 3.303270 4.043615 33 H 3.166673 3.894412 7.418605 2.543673 2.078289 34 H 3.158008 2.315586 6.435060 3.354301 2.058544 35 H 4.443663 4.960887 6.896069 2.520304 5.199026 36 H 4.847492 3.914822 5.428915 3.126209 5.125917 37 H 3.967136 4.652995 7.069979 3.841390 5.918521 38 H 5.095124 4.558462 6.328839 0.973970 2.528918 39 H 6.395525 4.495181 4.500309 2.338813 3.881156 40 H 6.956347 2.578875 2.611430 5.840584 5.016181 41 H 8.319055 5.198075 2.599217 4.766152 5.403452 42 H 5.635373 2.990258 5.764619 4.855858 2.130603 43 H 2.443784 6.821693 11.099778 6.057075 6.588771 44 H 7.881271 6.057673 6.605780 4.669630 3.130761 45 H 4.404934 8.666803 12.626208 6.917879 7.893423 46 H 4.928118 7.581990 10.209531 4.182067 6.532969 47 H 6.755854 10.864299 14.509824 8.451185 9.728643 48 H 7.127528 10.040395 12.480526 6.421967 8.678584 6 7 8 9 10 6 N 0.000000 7 N 5.286170 0.000000 8 N 7.128364 2.269415 0.000000 9 N 7.620500 11.159173 13.303556 0.000000 10 C 3.260858 2.981603 4.402885 10.473501 0.000000 11 C 2.489726 4.477492 5.836438 10.058022 1.558401 12 C 3.664697 2.431517 3.608465 10.613578 1.545984 13 C 4.680945 3.328072 4.135572 11.886981 1.529493 14 C 2.974746 5.407578 6.876872 10.040385 2.541970 15 C 1.301393 4.945477 6.491079 8.878675 2.539543 16 C 5.549914 4.137408 4.253537 12.995447 2.566530 17 C 5.483199 3.631154 4.470102 12.255503 2.548581 18 C 1.377999 6.120296 7.909162 6.863337 4.429066 19 C 6.873517 5.024099 4.697461 14.281063 3.858750 20 C 6.818042 4.603537 4.895300 13.597949 3.841596 21 C 6.180659 2.211283 1.325360 12.741758 3.513368 22 C 2.318864 6.444409 7.936713 7.764840 4.747495 23 C 7.395147 5.194845 4.982571 14.530040 4.325208 24 C 2.452745 6.943184 8.895470 5.399580 5.568713 25 C 6.597735 1.327937 1.355654 12.352095 4.069082 26 C 3.742721 8.001404 9.869187 4.835519 6.808597 27 C 2.837539 6.988944 9.111795 4.835879 5.723485 28 C 4.879162 8.947459 10.906390 3.515322 7.937045 29 C 4.222019 8.050681 10.223341 3.514467 7.024139 30 C 5.079096 8.977078 11.077054 2.592821 8.039171 31 C 6.469199 10.151061 12.281494 1.169516 9.365032 32 H 3.324154 4.945177 5.916563 10.937876 2.137560 33 H 3.116781 2.718536 4.223098 9.662843 2.161609 34 H 4.069348 3.308957 3.924287 11.205572 2.202581 35 H 2.750764 5.346031 7.080921 9.270697 2.816100 36 H 4.022308 5.500365 6.755002 11.012615 2.760373 37 H 3.180047 6.416999 7.838165 10.011534 3.494730 38 H 3.850355 2.037119 4.124577 9.904903 1.933598 39 H 5.240892 3.560727 4.835535 11.544810 2.716168 40 H 7.615691 5.834594 5.195938 15.126967 4.720024 41 H 7.548489 5.202097 5.520874 13.992318 4.713472 42 H 6.483413 3.238535 2.156158 13.293044 3.898110 43 H 3.361941 7.263173 8.657194 7.724114 5.754835 44 H 7.325467 2.102212 2.148509 12.613427 4.910048 45 H 4.100977 8.250635 9.951304 5.638750 7.039982 46 H 2.461161 6.387862 8.549751 5.654450 5.009152 47 H 5.844877 9.819966 11.712216 3.497478 8.888168 48 H 4.853916 8.331145 10.563731 3.495617 7.401743 11 12 13 14 15 11 C 0.000000 12 C 2.545425 0.000000 13 C 2.525370 2.527346 0.000000 14 C 1.524840 3.897601 3.046616 0.000000 15 C 1.501465 2.900990 3.863653 2.487531 0.000000 16 C 3.175902 3.077317 1.395111 3.820444 4.503817 17 C 3.560913 3.648669 1.396698 3.589097 4.894447 18 C 3.667824 4.467786 5.897213 4.265514 2.218690 19 C 4.455879 4.380864 2.452256 4.840260 5.842863 20 C 4.740432 4.806421 2.441116 4.650115 6.154618 21 C 4.798852 2.532167 3.407163 5.983232 5.410775 22 C 3.907513 4.485229 6.150372 4.792039 2.435365 23 C 5.077217 5.075052 2.795778 5.161967 6.528048 24 C 4.932352 5.645307 7.050538 5.293690 3.580081 25 C 5.598358 3.472736 4.017687 6.505165 6.180938 26 C 6.159989 6.692035 8.311212 6.609862 4.721912 27 C 5.226900 6.049828 7.132087 5.281651 4.131865 28 C 7.355627 7.870410 9.435857 7.669957 5.972328 29 C 6.590574 7.330202 8.410942 6.554332 5.516082 30 C 7.549144 8.159271 9.488744 7.653890 6.312983 31 C 8.920521 9.497449 10.794208 8.949895 7.719205 32 H 1.095848 2.800573 2.645974 2.150985 2.110178 33 H 2.852537 1.093740 3.456573 4.187037 2.643724 34 H 2.733402 1.090632 2.895153 4.204389 3.056189 35 H 2.162060 4.183000 3.500424 1.091003 2.748629 36 H 2.167792 4.228463 2.671099 1.092948 3.441372 37 H 2.163177 4.700659 3.999523 1.092150 2.728253 38 H 3.222318 2.434098 2.691721 3.769549 3.741683 39 H 3.743018 3.894823 2.131729 3.591916 4.907997 40 H 5.173152 5.056888 3.427967 5.627897 6.494648 41 H 5.620389 5.719400 3.426311 5.351332 7.005893 42 H 4.941326 2.866000 3.710306 6.203248 5.552734 43 H 4.942832 5.336259 7.144112 5.843446 3.495865 44 H 6.458298 4.455871 4.812573 7.235049 7.034839 45 H 6.337596 6.756785 8.533983 6.952545 4.842901 46 H 4.581997 5.551070 6.332513 4.470332 3.733501 47 H 8.292649 8.720631 10.398492 8.665766 6.866114 48 H 7.060672 7.841876 8.700551 6.852706 6.152508 16 17 18 19 20 16 C 0.000000 17 C 2.371335 0.000000 18 C 6.658008 6.784547 0.000000 19 C 1.385018 2.785755 8.015964 0.000000 20 C 2.757780 1.391101 8.124576 2.427408 0.000000 21 C 3.402063 4.130203 6.928071 4.115168 4.744948 22 C 6.651005 7.238801 1.376685 8.012299 8.518685 23 C 2.366269 2.385826 8.640940 1.387374 1.386641 24 C 7.943125 7.778526 1.463879 9.288526 9.146290 25 C 4.565742 4.130238 7.417583 5.155822 4.761998 26 C 9.126060 9.106969 2.503360 10.491803 10.476974 27 C 8.197300 7.621853 2.482317 9.482958 8.979480 28 C 10.338087 10.120666 3.772457 11.692940 11.499172 29 C 9.524678 8.801429 3.759331 10.792890 10.146704 30 C 10.526179 9.992181 4.270536 11.838948 11.357823 31 C 11.875228 11.217110 5.693829 13.172496 12.570900 32 H 2.773025 3.861056 4.307607 4.004371 4.835098 33 H 4.134473 4.467231 3.703127 5.458119 5.719456 34 H 2.953544 4.200937 4.729333 4.238853 5.203513 35 H 4.536521 3.773927 4.083702 5.551848 4.928791 36 H 3.346564 2.965512 5.333214 4.129127 3.810869 37 H 4.555465 4.596006 4.282383 5.519043 5.548781 38 H 3.973010 2.853162 4.935624 5.020123 4.165231 39 H 3.352944 1.084757 6.557422 3.870474 2.148348 40 H 2.153602 3.868455 8.682260 1.082756 3.412965 41 H 3.841368 2.165356 8.881831 3.402270 1.083682 42 H 3.308805 4.623901 7.164761 3.953278 5.125336 43 H 7.564212 8.270550 2.221480 8.917531 9.539263 44 H 5.446763 4.659484 8.150735 5.912110 5.174946 45 H 9.209582 9.459410 2.733639 10.584999 10.810429 46 H 7.470183 6.704679 2.674794 8.703543 8.040697 47 H 11.250437 11.131481 4.647514 12.617263 12.511739 48 H 9.895965 8.924716 4.628957 11.104758 10.229247 21 22 23 24 25 21 C 0.000000 22 C 6.830940 0.000000 23 C 4.715686 8.831210 0.000000 24 C 8.033363 2.531771 9.800039 0.000000 25 C 2.087936 7.663726 5.219669 8.247121 0.000000 26 C 8.993349 3.009791 11.080077 1.404620 9.267326 27 C 8.387545 3.777869 9.801855 1.404099 8.293539 28 C 10.119773 4.392508 12.197098 2.426422 10.199658 29 C 9.583532 4.954259 11.043292 2.426776 9.319767 30 C 10.396655 5.209789 12.189211 2.806759 10.231092 31 C 11.671007 6.608658 13.462894 4.230064 11.371234 32 H 4.768862 4.221333 4.865356 5.680606 5.927253 33 H 3.261255 3.777044 6.107002 4.777497 3.892977 34 H 2.650168 4.435581 5.190796 6.041052 4.135237 35 H 6.311501 4.899588 5.685218 4.865408 6.504739 36 H 5.949937 5.809764 4.295783 6.362233 6.447979 37 H 6.865479 4.714065 5.931706 5.291829 7.530097 38 H 3.741031 5.585281 5.063100 5.682843 3.227347 39 H 4.614562 7.201488 3.373380 7.384162 4.190708 40 H 4.582043 8.532588 2.162894 10.016126 5.865921 41 H 5.569723 9.382919 2.144980 9.805182 5.257559 42 H 1.081359 6.873825 4.814052 8.378564 3.149030 43 H 7.544516 1.080708 9.799564 2.938022 8.439129 44 H 3.132490 8.505407 5.764372 8.854763 1.080997 45 H 9.000153 2.702532 11.293979 2.164362 9.480587 46 H 7.868802 4.051396 8.923824 2.148222 7.691357 47 H 10.915056 5.048845 13.172780 3.409722 11.044572 48 H 10.020556 5.899621 11.224087 3.410460 9.567389 26 27 28 29 30 26 C 0.000000 27 C 2.414988 0.000000 28 C 1.383395 2.789197 0.000000 29 C 2.789155 1.384567 2.428210 0.000000 30 C 2.413483 2.413467 1.404937 1.403696 0.000000 31 C 3.714479 3.714977 2.451194 2.450576 1.423306 32 H 6.801615 6.138785 8.069371 7.517059 8.390855 33 H 5.752740 5.242232 6.901098 6.480394 7.225624 34 H 6.984665 6.637104 8.249896 7.957279 8.689649 35 H 6.243409 4.594675 7.171488 5.785596 6.983239 36 H 7.690754 6.283081 8.737820 7.522293 8.671910 37 H 6.523773 5.370588 7.586165 6.615852 7.633801 38 H 6.930227 5.498316 7.834550 6.595399 7.695311 39 H 8.740652 7.054544 9.648484 8.144340 9.390387 40 H 11.163420 10.312686 12.411225 11.648764 12.642666 41 H 11.162915 9.504458 12.111039 10.594029 11.859649 42 H 9.281868 8.872289 10.483323 10.121599 10.875331 43 H 2.893287 4.318087 4.226279 5.310403 5.280302 44 H 9.874200 8.770389 10.708286 9.695024 10.632698 45 H 1.085466 3.404510 2.130748 3.874570 3.391268 46 H 3.394417 1.084480 3.873609 2.145932 3.399607 47 H 2.146012 3.873929 1.084743 3.410654 2.159841 48 H 3.874057 2.147681 3.410686 1.084916 2.158346 31 32 33 34 35 31 C 0.000000 32 H 9.786115 0.000000 33 H 8.552182 3.311176 0.000000 34 H 10.065906 2.563891 1.776499 0.000000 35 H 8.216683 3.060505 4.288332 4.715527 0.000000 36 H 9.941517 2.495871 4.741512 4.512927 1.773216 37 H 8.924382 2.487387 4.912277 4.842057 1.770577 38 H 8.882731 4.030727 2.561584 3.493968 3.465343 39 H 10.548807 4.311616 4.500942 4.654046 3.451910 40 H 14.001616 4.537699 6.139018 4.709408 6.435377 41 H 13.009862 5.810529 6.567900 6.206360 5.480365 42 H 12.193591 4.673386 3.655695 2.544518 6.692838 43 H 6.607643 5.157746 4.583915 5.189826 5.964939 44 H 11.690428 6.869615 4.780990 5.187203 7.118722 45 H 4.579862 6.829913 5.827201 6.891407 6.743175 46 H 4.593611 5.574798 4.871533 6.225345 3.669767 47 H 2.674468 8.946533 7.726777 9.036587 8.212618 48 H 2.673198 8.048662 7.051695 8.559064 5.967207 36 37 38 39 40 36 H 0.000000 37 H 1.770974 0.000000 38 H 3.970389 4.805408 0.000000 39 H 3.118496 4.647151 2.380671 0.000000 40 H 4.942620 6.183025 5.996852 4.953148 0.000000 41 H 4.477874 6.243688 4.717268 2.499202 4.300371 42 H 6.157209 6.976948 4.551263 5.272511 4.182689 43 H 6.856309 5.696522 6.557323 8.252725 9.372340 44 H 7.140980 8.292256 3.749088 4.558852 6.650928 45 H 8.033288 6.815239 7.357844 9.204033 11.170871 46 H 5.408213 4.668365 4.717028 6.086779 9.581287 47 H 9.743182 8.541334 8.815874 10.685088 13.299116 48 H 7.738609 6.965743 6.783612 8.168146 12.014385 41 42 43 44 45 41 H 0.000000 42 H 6.039296 0.000000 43 H 10.422282 7.522056 0.000000 44 H 5.468350 4.165507 9.282621 0.000000 45 H 11.570849 9.176673 2.215258 10.160787 0.000000 46 H 8.516519 8.402202 4.799634 8.144977 4.297889 47 H 13.146365 11.238303 4.669399 11.557687 2.454349 48 H 10.571447 10.634488 6.335698 9.845197 4.959452 46 47 48 46 H 0.000000 47 H 4.958351 0.000000 48 H 2.478905 4.305975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935325 0.0605253 0.0594180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7830954807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000070 -0.000041 0.000027 Rot= 1.000000 -0.000060 -0.000001 -0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2094 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1459 486. Error on total polarization charges = 0.01007 SCF Done: E(RM06L) = -1795.28988145 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031730 -0.000000723 -0.000049415 2 9 -0.000000914 -0.000002737 -0.000018205 3 9 -0.000036696 -0.000001279 -0.000009529 4 8 -0.000013969 0.000012646 -0.000027550 5 7 -0.000046400 0.000023142 0.000075469 6 7 0.000004415 0.000013866 0.000032975 7 7 -0.000033876 0.000028266 -0.000008114 8 7 0.000031987 -0.000021763 -0.000018971 9 7 -0.000045468 -0.000014854 0.000023611 10 6 0.000019627 -0.000066011 0.000022997 11 6 0.000000371 0.000052573 -0.000011291 12 6 0.000011201 -0.000009170 -0.000025572 13 6 -0.000004521 0.000011080 -0.000063756 14 6 0.000009664 -0.000001941 -0.000000149 15 6 0.000022638 -0.000010274 0.000015562 16 6 0.000022575 -0.000007530 0.000052501 17 6 0.000035885 0.000010484 0.000055193 18 6 -0.000009680 0.000013804 -0.000012489 19 6 -0.000033114 0.000005171 -0.000034821 20 6 -0.000041736 -0.000012758 0.000000658 21 6 0.000066233 -0.000049260 -0.000005513 22 6 0.000006748 -0.000019707 0.000015526 23 6 0.000064861 0.000013154 0.000006943 24 6 0.000008535 -0.000002337 -0.000012421 25 6 0.000000462 0.000029970 -0.000024838 26 6 -0.000001495 0.000007518 -0.000038177 27 6 -0.000010590 -0.000007146 0.000023379 28 6 -0.000044525 -0.000008112 -0.000029355 29 6 0.000015960 0.000000844 0.000044480 30 6 -0.000005496 -0.000006524 0.000010338 31 6 0.000079357 0.000035731 -0.000036410 32 1 -0.000002544 -0.000017563 0.000013204 33 1 0.000001125 0.000002906 0.000008784 34 1 -0.000021752 -0.000021650 0.000006123 35 1 -0.000009482 0.000002405 0.000006116 36 1 -0.000011927 0.000001926 -0.000012270 37 1 0.000000207 -0.000008549 -0.000008007 38 1 0.000008360 0.000008644 -0.000000179 39 1 0.000003896 -0.000001039 -0.000003788 40 1 0.000006398 -0.000002734 -0.000001173 41 1 0.000002274 0.000006766 0.000005120 42 1 -0.000020244 0.000001926 0.000017393 43 1 0.000009451 -0.000003761 -0.000004655 44 1 -0.000005609 0.000013796 0.000001142 45 1 -0.000007087 -0.000006794 0.000021083 46 1 -0.000009041 0.000002813 0.000001216 47 1 0.000010746 0.000000036 -0.000000382 48 1 0.000004921 0.000004747 -0.000002785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079357 RMS 0.000024126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058616 RMS 0.000013572 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.45D-07 DEPred=-1.88D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.76D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00249 0.00465 0.00487 0.00709 Eigenvalues --- 0.00981 0.01046 0.01277 0.01478 0.01551 Eigenvalues --- 0.01722 0.01785 0.01803 0.01960 0.02032 Eigenvalues --- 0.02041 0.02109 0.02122 0.02128 0.02153 Eigenvalues --- 0.02171 0.02172 0.02190 0.02208 0.02213 Eigenvalues --- 0.02232 0.02241 0.02258 0.02262 0.02271 Eigenvalues --- 0.02314 0.02357 0.02459 0.02488 0.02681 Eigenvalues --- 0.02802 0.03353 0.03919 0.04936 0.05052 Eigenvalues --- 0.05409 0.05643 0.05669 0.05831 0.05925 Eigenvalues --- 0.06715 0.07515 0.08400 0.09297 0.12663 Eigenvalues --- 0.14851 0.15933 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16025 0.16083 0.16104 0.16143 0.16952 Eigenvalues --- 0.17321 0.18962 0.19311 0.21997 0.22215 Eigenvalues --- 0.22462 0.22876 0.23264 0.23561 0.23867 Eigenvalues --- 0.23983 0.24287 0.24507 0.24900 0.25003 Eigenvalues --- 0.25011 0.25079 0.25526 0.26037 0.27028 Eigenvalues --- 0.27652 0.28210 0.28958 0.29411 0.30018 Eigenvalues --- 0.32062 0.32406 0.33401 0.33802 0.34364 Eigenvalues --- 0.34420 0.34534 0.34612 0.34916 0.35270 Eigenvalues --- 0.35366 0.35379 0.35424 0.35483 0.35557 Eigenvalues --- 0.35602 0.35688 0.35827 0.35920 0.36623 Eigenvalues --- 0.36904 0.39245 0.41438 0.41926 0.42250 Eigenvalues --- 0.42932 0.43253 0.44875 0.45396 0.45911 Eigenvalues --- 0.46490 0.46764 0.47052 0.47277 0.47552 Eigenvalues --- 0.47829 0.48082 0.48775 0.49850 0.51950 Eigenvalues --- 0.52577 0.53258 0.54333 0.55630 0.60101 Eigenvalues --- 0.62718 0.66083 1.23079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.23190689D-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: 1.61219 0.15191 -1.04713 -0.50105 0.95123 RFO-DIIS coefs: -0.16715 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286065 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000231 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 3.31804 -0.00004 0.00009 -0.00015 -0.00006 3.31798 R2 3.23208 0.00002 -0.00012 0.00009 -0.00003 3.23204 R3 2.56448 -0.00002 -0.00001 -0.00002 -0.00004 2.56444 R4 2.54003 0.00004 0.00011 0.00001 0.00012 2.54015 R5 2.66870 0.00003 -0.00005 0.00008 0.00003 2.66873 R6 1.84054 0.00000 0.00001 0.00000 0.00001 1.84054 R7 2.57198 0.00006 0.00002 0.00008 0.00009 2.57207 R8 2.73783 0.00003 0.00009 0.00002 0.00011 2.73794 R9 2.54304 -0.00006 -0.00004 -0.00006 -0.00010 2.54294 R10 2.45928 -0.00002 -0.00000 -0.00002 -0.00003 2.45925 R11 2.60404 -0.00002 0.00006 -0.00005 0.00000 2.60404 R12 2.50944 -0.00001 -0.00006 0.00003 -0.00003 2.50940 R13 2.50457 0.00002 0.00002 0.00002 0.00004 2.50460 R14 2.56182 -0.00001 0.00004 -0.00004 0.00001 2.56182 R15 2.21006 -0.00005 0.00001 -0.00003 -0.00003 2.21004 R16 2.94495 -0.00003 -0.00012 -0.00002 -0.00014 2.94481 R17 2.92149 0.00000 -0.00005 0.00004 -0.00001 2.92148 R18 2.89032 -0.00002 -0.00016 0.00011 -0.00005 2.89027 R19 2.88153 0.00001 -0.00003 0.00003 -0.00000 2.88153 R20 2.83736 -0.00000 -0.00008 0.00004 -0.00004 2.83732 R21 2.07085 0.00002 -0.00004 0.00005 0.00001 2.07086 R22 2.06687 0.00000 0.00002 -0.00002 0.00000 2.06687 R23 2.06100 0.00002 0.00002 0.00003 0.00005 2.06104 R24 2.63638 0.00001 -0.00003 0.00006 0.00003 2.63641 R25 2.63938 -0.00005 -0.00002 -0.00006 -0.00007 2.63931 R26 2.06170 -0.00001 -0.00000 -0.00001 -0.00002 2.06168 R27 2.06537 0.00001 0.00005 -0.00000 0.00005 2.06543 R28 2.06387 0.00001 0.00003 -0.00001 0.00003 2.06389 R29 2.61731 0.00002 0.00009 -0.00002 0.00007 2.61737 R30 2.62880 0.00002 -0.00001 0.00004 0.00004 2.62884 R31 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R32 2.60156 0.00001 0.00001 0.00001 0.00002 2.60158 R33 2.76633 -0.00000 -0.00008 0.00003 -0.00005 2.76629 R34 2.62176 -0.00002 -0.00010 0.00003 -0.00007 2.62168 R35 2.04611 -0.00000 -0.00002 0.00001 -0.00001 2.04610 R36 2.62037 -0.00002 0.00002 -0.00005 -0.00004 2.62033 R37 2.04786 -0.00001 -0.00002 0.00000 -0.00002 2.04784 R38 2.04347 0.00002 0.00000 0.00002 0.00003 2.04350 R39 2.04224 0.00000 -0.00001 0.00001 0.00000 2.04224 R40 2.65435 -0.00002 -0.00001 -0.00002 -0.00003 2.65432 R41 2.65336 -0.00003 -0.00010 0.00002 -0.00008 2.65328 R42 2.04279 0.00001 -0.00000 0.00002 0.00002 2.04281 R43 2.61424 -0.00000 0.00006 -0.00005 0.00001 2.61425 R44 2.05123 0.00002 0.00001 0.00003 0.00004 2.05128 R45 2.61645 0.00002 0.00006 -0.00002 0.00004 2.61649 R46 2.04937 0.00001 0.00003 -0.00001 0.00003 2.04940 R47 2.65495 -0.00002 -0.00006 0.00001 -0.00006 2.65489 R48 2.04987 0.00001 -0.00002 0.00003 0.00001 2.04988 R49 2.65260 -0.00002 -0.00001 -0.00002 -0.00003 2.65257 R50 2.05019 0.00000 -0.00004 0.00003 -0.00001 2.05019 R51 2.68966 0.00004 0.00005 0.00003 0.00008 2.68974 A1 1.55794 0.00000 -0.00003 0.00004 0.00000 1.55794 A2 1.86429 0.00001 0.00006 0.00005 0.00011 1.86440 A3 2.09117 0.00001 -0.00018 0.00013 -0.00005 2.09112 A4 1.91219 -0.00001 0.00001 -0.00006 -0.00005 1.91214 A5 2.26740 -0.00000 0.00011 -0.00010 0.00001 2.26741 A6 1.95071 0.00001 -0.00003 0.00001 -0.00002 1.95070 A7 1.78019 0.00003 -0.00005 0.00011 0.00005 1.78024 A8 1.78535 0.00004 -0.00011 0.00013 0.00002 1.78537 A9 1.86448 0.00000 -0.00006 0.00007 0.00001 1.86449 A10 1.89846 0.00001 0.00014 -0.00003 0.00011 1.89857 A11 1.93301 -0.00000 -0.00004 0.00000 -0.00003 1.93298 A12 1.92262 0.00000 -0.00003 0.00004 0.00002 1.92264 A13 1.91520 0.00001 0.00012 0.00002 0.00013 1.91533 A14 1.92901 -0.00002 -0.00012 -0.00011 -0.00023 1.92879 A15 1.93837 -0.00001 -0.00006 0.00000 -0.00005 1.93831 A16 1.95781 -0.00000 -0.00004 0.00008 0.00005 1.95786 A17 1.84951 0.00001 0.00014 0.00000 0.00014 1.84965 A18 1.92968 0.00002 0.00014 0.00002 0.00015 1.92984 A19 1.90642 -0.00001 -0.00011 -0.00003 -0.00014 1.90629 A20 1.87879 -0.00001 -0.00008 -0.00008 -0.00016 1.87862 A21 1.93239 0.00002 0.00003 0.00003 0.00007 1.93246 A22 1.89981 -0.00001 -0.00006 -0.00001 -0.00007 1.89974 A23 1.87583 -0.00000 -0.00003 0.00001 -0.00002 1.87581 A24 1.89779 0.00001 0.00011 0.00007 0.00018 1.89797 A25 1.95751 -0.00002 -0.00011 -0.00012 -0.00023 1.95728 A26 1.89952 0.00001 0.00005 0.00002 0.00007 1.89959 A27 2.14036 -0.00002 -0.00000 -0.00003 -0.00003 2.14033 A28 2.11312 0.00001 0.00001 0.00001 0.00002 2.11314 A29 2.02966 0.00001 -0.00001 0.00002 0.00001 2.02966 A30 1.92662 -0.00001 0.00012 -0.00008 0.00004 1.92667 A31 1.93255 -0.00000 0.00001 -0.00004 -0.00003 1.93252 A32 1.92698 0.00001 0.00001 0.00006 0.00007 1.92705 A33 1.89490 -0.00000 -0.00010 0.00001 -0.00009 1.89481 A34 1.89178 0.00000 -0.00000 0.00003 0.00003 1.89181 A35 1.88993 -0.00000 -0.00004 0.00001 -0.00003 1.88990 A36 1.98686 0.00000 0.00002 0.00001 0.00003 1.98689 A37 2.11179 -0.00003 -0.00032 0.00002 -0.00030 2.11149 A38 2.18453 0.00003 0.00030 -0.00003 0.00027 2.18480 A39 2.07737 0.00000 -0.00001 0.00005 0.00004 2.07741 A40 2.04530 0.00001 -0.00003 0.00001 -0.00002 2.04528 A41 2.16045 -0.00002 0.00004 -0.00006 -0.00002 2.16043 A42 2.13353 -0.00000 -0.00002 0.00002 0.00000 2.13353 A43 2.05734 0.00000 0.00011 -0.00005 0.00006 2.05740 A44 2.09231 0.00000 -0.00009 0.00003 -0.00006 2.09224 A45 2.00118 -0.00000 -0.00004 0.00003 -0.00001 2.00117 A46 2.08211 -0.00001 -0.00004 -0.00001 -0.00005 2.08205 A47 2.19989 0.00002 0.00008 -0.00002 0.00006 2.19996 A48 2.04537 0.00000 -0.00005 0.00004 -0.00002 2.04536 A49 2.11287 -0.00001 -0.00005 -0.00002 -0.00007 2.11280 A50 2.12494 0.00001 0.00011 -0.00002 0.00009 2.12503 A51 2.06627 -0.00000 0.00002 -0.00003 -0.00001 2.06626 A52 2.12209 -0.00000 -0.00002 0.00001 -0.00000 2.12209 A53 2.09483 0.00000 -0.00000 0.00002 0.00001 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-3.13333 0.00000 0.00070 -0.00010 0.00060 -3.13274 D61 1.05097 0.00001 0.00074 -0.00004 0.00070 1.05167 D62 -1.04194 0.00000 0.00078 -0.00007 0.00071 -1.04123 D63 1.77722 0.00001 0.00228 -0.00004 0.00224 1.77946 D64 -1.36013 0.00001 0.00255 -0.00009 0.00246 -1.35767 D65 -2.33189 0.00000 0.00228 0.00004 0.00232 -2.32957 D66 0.81395 0.00001 0.00256 -0.00002 0.00254 0.81649 D67 -0.25075 0.00000 0.00218 -0.00004 0.00214 -0.24861 D68 2.89509 0.00001 0.00245 -0.00009 0.00236 2.89745 D69 0.00040 -0.00001 -0.00022 -0.00016 -0.00038 0.00002 D70 3.12873 -0.00001 -0.00019 -0.00026 -0.00046 3.12827 D71 -3.13135 -0.00000 0.00016 -0.00003 0.00013 -3.13122 D72 -0.00303 -0.00000 0.00019 -0.00013 0.00006 -0.00297 D73 -3.13135 0.00001 0.00031 0.00016 0.00047 -3.13087 D74 0.01618 0.00001 0.00029 0.00022 0.00051 0.01669 D75 0.00058 0.00000 -0.00006 0.00003 -0.00003 0.00054 D76 -3.13508 0.00000 -0.00009 0.00009 0.00001 -3.13508 D77 3.13225 0.00000 -0.00015 0.00001 -0.00014 3.13211 D78 -0.00719 -0.00000 -0.00006 -0.00003 -0.00009 -0.00728 D79 0.00370 0.00000 -0.00017 0.00010 -0.00007 0.00363 D80 -3.13574 0.00000 -0.00008 0.00006 -0.00002 -3.13576 D81 0.00100 0.00000 -0.00006 0.00009 0.00002 0.00102 D82 -3.14028 -0.00000 -0.00003 -0.00003 -0.00006 -3.14033 D83 3.13654 0.00000 -0.00004 0.00002 -0.00002 3.13652 D84 -0.00473 -0.00000 -0.00000 -0.00009 -0.00010 -0.00483 D85 0.00432 -0.00001 0.00008 -0.00028 -0.00019 0.00413 D86 3.13315 -0.00000 -0.00021 -0.00002 -0.00022 3.13293 D87 -3.13331 -0.00000 0.00018 -0.00010 0.00008 -3.13323 D88 -0.00448 0.00000 -0.00012 0.00016 0.00005 -0.00443 D89 3.13692 -0.00000 -0.00112 0.00001 -0.00112 3.13581 D90 -0.00502 -0.00000 -0.00119 0.00002 -0.00117 -0.00619 D91 -0.00881 -0.00001 -0.00122 -0.00018 -0.00140 -0.01020 D92 3.13244 -0.00001 -0.00128 -0.00017 -0.00145 3.13098 D93 3.14113 0.00000 -0.00001 0.00006 0.00005 3.14118 D94 -0.00193 0.00000 0.00003 0.00002 0.00005 -0.00188 D95 -0.00263 0.00000 -0.00010 0.00010 -0.00000 -0.00263 D96 3.13750 0.00000 -0.00006 0.00006 0.00001 3.13750 D97 3.13981 -0.00000 0.00012 -0.00015 -0.00003 3.13978 D98 -0.00030 -0.00000 0.00008 -0.00012 -0.00003 -0.00033 D99 -0.00210 0.00000 0.00009 -0.00003 0.00005 -0.00204 D100 3.14098 0.00000 0.00005 -0.00000 0.00004 3.14102 D101 3.13983 -0.00000 -0.00014 0.00000 -0.00014 3.13969 D102 -0.00218 -0.00000 -0.00021 0.00002 -0.00019 -0.00237 D103 -0.00142 -0.00000 -0.00008 -0.00001 -0.00008 -0.00150 D104 3.13975 0.00000 -0.00015 0.00002 -0.00013 3.13962 D105 -3.13953 0.00000 0.00011 0.00001 0.00012 -3.13941 D106 0.00203 0.00000 0.00009 0.00003 0.00012 0.00215 D107 0.00173 0.00000 0.00005 0.00001 0.00006 0.00179 D108 -3.13990 0.00000 0.00003 0.00003 0.00006 -3.13983 D109 0.00012 0.00000 0.00004 0.00000 0.00004 0.00016 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14106 -0.00000 0.00011 -0.00002 0.00009 -3.14097 D112 0.00065 -0.00000 0.00007 -0.00002 0.00005 0.00070 D113 -0.00073 -0.00000 0.00001 -0.00001 -0.00001 -0.00074 D114 3.14077 -0.00000 -0.00002 -0.00001 -0.00002 3.14075 D115 3.14090 -0.00000 0.00003 -0.00003 -0.00001 3.14089 D116 -0.00079 -0.00000 0.00000 -0.00003 -0.00002 -0.00081 D117 0.00091 -0.00000 0.00002 -0.00000 0.00002 0.00092 D118 -3.14059 -0.00000 0.00002 -0.00002 -0.00001 -3.14059 D119 -3.14080 -0.00000 0.00006 -0.00000 0.00005 -3.14074 D120 0.00089 -0.00000 0.00006 -0.00003 0.00003 0.00093 D121 -0.00060 0.00000 -0.00004 0.00001 -0.00003 -0.00064 D122 3.14089 0.00000 -0.00004 0.00003 -0.00001 3.14088 D123 3.14108 0.00000 -0.00002 0.00000 -0.00002 3.14106 D124 -0.00062 0.00000 -0.00002 0.00003 0.00001 -0.00061 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.011256 0.000006 NO RMS Displacement 0.002861 0.000004 NO Predicted change in Energy=-2.100902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762083 -1.453989 2.590966 2 9 0 -3.562357 -1.046104 1.719111 3 9 0 -6.947080 -0.994337 -1.523336 4 8 0 -0.807634 0.398908 -1.193976 5 7 0 -2.257674 1.996972 0.867579 6 7 0 1.600925 -1.023277 0.196314 7 7 0 -2.031348 2.791066 -0.214424 8 7 0 -3.939365 3.410169 0.846797 9 7 0 8.794491 0.585876 -1.736477 10 6 0 -1.523989 -0.145315 -0.105377 11 6 0 -0.842172 -1.500482 0.251031 12 6 0 -1.428689 0.829804 1.090495 13 6 0 -2.985828 -0.386597 -0.484951 14 6 0 -0.759902 -2.410213 -0.969933 15 6 0 0.517441 -1.308401 0.858398 16 6 0 -3.939537 -0.823877 0.434619 17 6 0 -3.438723 -0.163649 -1.787195 18 6 0 2.690395 -0.894588 1.030209 19 6 0 -5.271880 -1.035323 0.120727 20 6 0 -4.765147 -0.363121 -2.156014 21 6 0 -3.401004 2.371802 1.470169 22 6 0 2.418314 -1.091820 2.365260 23 6 0 -5.659984 -0.797028 -1.189728 24 6 0 3.998627 -0.576606 0.455503 25 6 0 -3.069308 3.618222 -0.171791 26 6 0 5.138922 -0.427945 1.262062 27 6 0 4.131743 -0.414064 -0.932745 28 6 0 6.370250 -0.129531 0.706567 29 6 0 5.358692 -0.115655 -1.500755 30 6 0 6.491144 0.029122 -0.684108 31 6 0 7.755620 0.334986 -1.261574 32 1 0 -1.480757 -1.969523 1.008065 33 1 0 -0.388874 1.150718 1.200347 34 1 0 -1.755565 0.369256 2.023543 35 1 0 -0.120309 -1.964858 -1.733378 36 1 0 -1.752035 -2.572806 -1.398689 37 1 0 -0.342521 -3.381066 -0.694142 38 1 0 -1.067590 1.335029 -1.262718 39 1 0 -2.717222 0.170979 -2.524864 40 1 0 -5.976230 -1.370512 0.871649 41 1 0 -5.104841 -0.187902 -3.170042 42 1 0 -3.784664 1.870369 2.348088 43 1 0 3.092462 -1.054724 3.209109 44 1 0 -3.189950 4.403786 -0.904534 45 1 0 5.065185 -0.546206 2.338567 46 1 0 3.253207 -0.526454 -1.558581 47 1 0 7.243861 -0.017334 1.339728 48 1 0 5.450416 0.007062 -2.574796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430269 0.000000 3 F 8.750426 4.687483 0.000000 4 O 4.497002 4.261764 6.304158 0.000000 5 N 4.898789 3.418715 6.054332 2.984365 0.000000 6 N 2.573621 5.383207 8.719314 3.123568 4.945836 7 N 5.804651 4.561406 6.340895 2.859968 1.361081 8 N 6.986113 4.556472 5.836400 4.800019 2.196734 9 N 9.349192 12.934301 15.822123 9.619256 11.442144 10 C 3.769485 2.880125 5.669335 1.412229 2.464616 11 C 2.837444 3.124280 6.377654 2.386821 3.823083 12 C 3.502372 2.909765 6.372774 2.406281 1.448858 13 C 4.964618 2.371756 4.139941 2.421624 2.835656 14 C 3.988835 4.116492 6.371196 2.818444 5.004303 15 C 1.755801 4.177844 7.841580 2.980431 4.315882 16 C 5.210769 1.357045 3.592765 3.735818 3.312598 17 C 6.203229 3.617761 3.615001 2.755179 3.620910 18 C 2.543085 6.292412 9.970530 4.342388 5.733319 19 C 6.533458 2.340389 2.347534 4.869799 4.340281 20 C 7.367095 4.114580 2.357869 4.143442 4.582530 21 C 5.764040 3.430756 5.732941 4.208984 1.345665 22 C 1.710324 6.015648 10.141069 5.029629 5.800737 23 C 7.481189 3.594916 1.344189 4.997557 4.859492 24 C 3.975578 7.680209 11.130984 5.174220 6.777493 25 C 6.931069 5.057129 6.175718 4.064974 2.089855 26 C 4.687800 8.735174 12.415744 6.486705 7.793939 27 C 4.985237 8.162781 11.109718 5.012645 7.062501 28 C 6.062729 10.026067 13.530397 7.444013 8.887576 29 C 6.297788 9.529868 12.337124 6.195358 8.251135 30 C 6.763717 10.392519 13.503245 7.325904 9.100659 31 C 8.182423 11.785096 14.764992 8.563759 10.371188 32 H 2.793150 2.385654 6.102431 3.303262 4.044307 33 H 3.169073 3.894373 7.418206 2.544280 2.078291 34 H 3.159864 2.315258 6.433628 3.354382 2.058598 35 H 4.442922 4.960996 6.898611 2.520071 5.198981 36 H 4.846637 3.915197 5.430985 3.124881 5.125867 37 H 3.965565 4.652224 7.071368 3.841141 5.918621 38 H 5.096784 4.559053 6.329477 0.973974 2.528367 39 H 6.396703 4.495206 4.500302 2.338748 3.879963 40 H 6.954703 2.578802 2.611515 5.840551 5.016735 41 H 8.319434 5.198037 2.599197 4.766043 5.402075 42 H 5.637664 2.991797 5.761540 4.855318 2.130641 43 H 2.443805 6.819588 11.099194 6.058956 6.589353 44 H 7.883566 6.059992 6.605958 4.668860 3.130859 45 H 4.405050 8.664185 12.625753 6.918244 7.890236 46 H 4.927957 7.580581 10.211073 4.180869 6.528686 47 H 6.755962 10.861706 14.509807 8.451006 9.724173 48 H 7.127428 10.038768 12.482239 6.420545 8.673197 6 7 8 9 10 6 N 0.000000 7 N 5.283117 0.000000 8 N 7.125545 2.269363 0.000000 9 N 7.620528 11.152502 13.296654 0.000000 10 C 3.259896 2.981886 4.402516 10.472162 0.000000 11 C 2.489867 4.477519 5.836269 10.058248 1.558325 12 C 3.662244 2.431576 3.608485 10.609650 1.545978 13 C 4.680576 3.328928 4.134999 11.886461 1.529466 14 C 2.976109 5.407464 6.876506 10.042438 2.541859 15 C 1.301379 4.944988 6.490620 8.878695 2.539502 16 C 5.549169 4.138872 4.254061 12.994481 2.566498 17 C 5.483733 3.631068 4.467744 12.256260 2.548540 18 C 1.378000 6.117843 7.906850 6.863404 4.428543 19 C 6.873231 5.025398 4.697358 14.280766 3.858746 20 C 6.818807 4.603513 4.892496 13.599280 3.841570 21 C 6.178071 2.211243 1.325380 12.735863 3.513034 22 C 2.318868 6.444460 7.936858 7.764956 4.747807 23 C 7.395478 5.195444 4.980811 14.530767 4.325159 24 C 2.452686 6.939064 8.891524 5.399671 5.567754 25 C 6.594702 1.327918 1.355657 12.344760 4.068985 26 C 3.742681 7.997176 9.865032 4.835520 6.807654 27 C 2.837420 6.983733 9.106827 4.836020 5.722243 28 C 4.879098 8.942312 10.901252 3.515283 7.935900 29 C 4.221923 8.044648 10.217450 3.514602 7.022767 30 C 5.079067 8.971165 11.071163 2.592849 8.037892 31 C 6.469202 10.144633 12.274960 1.169501 9.363686 32 H 3.324317 4.945790 5.917081 10.938158 2.137605 33 H 3.113461 2.718463 4.223280 9.658063 2.161736 34 H 4.067424 3.309036 3.924394 11.202158 2.202433 35 H 2.751897 5.345849 7.080494 9.272536 2.816281 36 H 4.023359 5.500147 6.754451 11.014563 2.759959 37 H 3.182619 6.416968 7.837899 10.015392 3.494652 38 H 3.848552 2.036614 4.123513 9.901834 1.933691 39 H 5.241894 3.559974 4.832607 11.546135 2.716205 40 H 7.615112 5.836128 5.196571 15.126268 4.719972 41 H 7.549669 5.201566 5.517195 13.994473 4.713437 42 H 6.481349 3.238560 2.156105 13.287917 3.897835 43 H 3.361934 7.263891 8.658082 7.724216 5.755386 44 H 7.322388 2.102255 2.148501 12.605372 4.910031 45 H 4.100968 8.247177 9.947874 5.638733 7.039233 46 H 2.461001 6.382728 8.544936 5.654623 5.007861 47 H 5.844831 9.814887 11.707062 3.497335 8.887064 48 H 4.853785 8.324591 10.557292 3.495804 7.400242 11 12 13 14 15 11 C 0.000000 12 C 2.545375 0.000000 13 C 2.525405 2.527121 0.000000 14 C 1.524839 3.897480 3.047126 0.000000 15 C 1.501445 2.900554 3.863574 2.487648 0.000000 16 C 3.175716 3.077206 1.395129 3.820905 4.503222 17 C 3.561400 3.648052 1.396660 3.590411 4.894983 18 C 3.667867 4.465872 5.896886 4.266407 2.218668 19 C 4.455970 4.380556 2.452289 4.841261 5.842514 20 C 4.741012 4.805710 2.441103 4.651813 6.155159 21 C 4.798802 2.532180 3.406410 5.983075 5.410394 22 C 3.907395 4.485208 6.150267 4.791944 2.435335 23 C 5.077593 5.074432 2.795760 5.163475 6.528162 24 C 4.932412 5.642425 7.050048 5.295052 3.580015 25 C 5.598218 3.472790 4.017911 6.504799 6.180427 26 C 6.160032 6.689162 8.310555 6.611150 4.721889 27 C 5.226993 6.046413 7.131696 5.283387 4.131732 28 C 7.355681 7.867094 9.435146 7.671455 5.972282 29 C 6.590691 7.326459 8.410486 6.556215 5.515973 30 C 7.549284 8.155615 9.488176 7.655698 6.312956 31 C 8.920702 9.493608 10.793633 8.951830 7.719212 32 H 1.095852 2.801025 2.645749 2.150887 2.110043 33 H 2.852287 1.093740 3.456550 4.186646 2.643029 34 H 2.733497 1.090657 2.894374 4.204485 3.055920 35 H 2.162085 4.182852 3.501525 1.090994 2.748630 36 H 2.167789 4.228279 2.671455 1.092976 3.441466 37 H 2.163238 4.700651 3.999710 1.092165 2.728710 38 H 3.222169 2.433774 2.692314 3.769248 3.741548 39 H 3.743687 3.894251 2.131734 3.593252 4.908979 40 H 5.173067 5.056622 3.427967 5.628720 6.493982 41 H 5.621117 5.718566 3.426282 5.353283 7.006704 42 H 4.941512 2.866171 3.709197 6.203372 5.552644 43 H 4.942698 5.336739 7.144094 5.843154 3.495844 44 H 6.458155 4.455954 4.813054 7.234638 7.034327 45 H 6.337611 6.754368 8.533261 6.953584 4.842914 46 H 4.582090 5.547719 6.332282 4.472146 3.733315 47 H 8.292703 8.717390 10.397709 8.667216 6.866095 48 H 7.060782 7.837943 8.700151 6.854695 6.152358 16 17 18 19 20 16 C 0.000000 17 C 2.371323 0.000000 18 C 6.657006 6.785140 0.000000 19 C 1.385054 2.785757 8.015284 0.000000 20 C 2.757772 1.391121 8.125243 2.427382 0.000000 21 C 3.402167 4.127996 6.925894 4.114568 4.742351 22 C 6.649920 7.239424 1.376696 8.011255 8.519098 23 C 2.366254 2.385819 8.640975 1.387336 1.386621 24 C 7.942042 7.779101 1.463855 9.287884 9.147095 25 C 4.566977 4.128989 7.415149 5.156779 4.760683 26 C 9.124684 9.107350 2.503357 10.490775 10.477502 27 C 8.196536 7.622647 2.482252 9.482820 8.980737 28 C 10.336720 10.121065 3.772451 11.691999 11.499826 29 C 9.523881 8.802208 3.759298 10.792777 10.148040 30 C 10.525126 9.992809 4.270575 11.838476 11.358893 31 C 11.874204 11.217764 5.693911 13.172101 12.572071 32 H 2.772534 3.861125 4.307492 4.004086 4.835198 33 H 4.134317 4.467052 3.700557 5.457848 5.719147 34 H 2.952623 4.199850 4.727639 4.237691 5.202179 35 H 4.537461 3.776125 4.084476 5.553415 4.931399 36 H 3.347378 2.966461 5.333961 4.130591 3.812492 37 H 4.555420 4.597065 4.284219 5.519520 5.550197 38 H 3.973652 2.853662 4.934688 5.020811 4.165768 39 H 3.352959 1.084756 6.558681 3.870477 2.148327 40 H 2.153584 3.868451 8.681131 1.082750 3.412962 41 H 3.841351 2.165364 8.882973 3.402232 1.083672 42 H 3.308218 4.621414 7.162972 3.951708 5.122183 43 H 7.563075 8.271242 2.221465 8.916317 9.539648 44 H 5.448272 4.658589 8.148279 5.913501 5.174056 45 H 9.207994 9.459636 2.733643 10.583618 10.810653 46 H 7.469731 6.705656 2.674717 8.703799 8.042239 47 H 11.248918 11.131787 4.647519 12.616102 12.512237 48 H 9.895366 8.925595 4.628904 11.104955 10.230843 21 22 23 24 25 21 C 0.000000 22 C 6.830983 0.000000 23 C 4.713759 8.830840 0.000000 24 C 8.029769 2.531800 9.800211 0.000000 25 C 2.087970 7.663884 5.219409 8.242924 0.000000 26 C 8.989562 3.009898 11.079886 1.404604 9.262961 27 C 8.383157 3.777834 9.802582 1.404055 8.288156 28 C 10.115194 4.392614 12.197049 2.426418 10.194235 29 C 9.578419 4.954270 11.044103 2.426766 9.313387 30 C 10.391518 5.209904 12.189671 2.806823 10.224791 31 C 11.665389 6.608823 13.463470 4.230171 11.364257 32 H 4.769485 4.220794 4.865282 5.680598 5.927769 33 H 3.261407 3.777076 6.106617 4.773742 3.893079 34 H 2.650261 4.435400 5.189395 6.038553 4.135360 35 H 6.311282 4.899555 5.687475 4.866629 6.504301 36 H 5.949671 5.809685 4.297571 6.363408 6.447427 37 H 6.865424 4.714106 5.932813 5.294548 7.529824 38 H 3.740106 5.585995 5.063702 5.680949 3.226449 39 H 4.612101 7.202896 3.373347 7.385398 4.188604 40 H 4.582022 8.530939 2.162908 10.015051 5.867404 41 H 5.566570 9.383736 2.144962 9.806569 5.255424 42 H 1.081374 6.873994 4.811234 8.375511 3.149050 43 H 7.545204 1.080709 9.799055 2.938040 8.440043 44 H 3.132526 8.505637 5.764623 8.850404 1.081007 45 H 8.996958 2.702654 11.293406 2.164348 9.477043 46 H 7.864588 4.051323 8.924922 2.148185 7.686074 47 H 10.910460 5.048975 13.172520 3.409719 11.039177 48 H 10.015057 5.899605 11.225237 3.410435 9.560367 26 27 28 29 30 26 C 0.000000 27 C 2.414908 0.000000 28 C 1.383399 2.789125 0.000000 29 C 2.789082 1.384589 2.428109 0.000000 30 C 2.413502 2.413505 1.404907 1.403681 0.000000 31 C 3.714554 3.715062 2.451246 2.450622 1.423348 32 H 6.801554 6.138921 8.069373 7.517251 8.391021 33 H 5.749132 5.237806 6.897000 6.475660 7.221066 34 H 6.982072 6.634276 8.246943 7.954147 8.686499 35 H 6.244540 4.596294 7.172804 5.787324 6.984857 36 H 7.691899 6.284593 8.739177 7.523991 8.673560 37 H 6.526398 5.373924 7.589186 6.619468 7.637306 38 H 6.928447 5.495568 7.832271 6.592286 7.692505 39 H 8.741769 7.055880 9.649591 8.145634 9.391619 40 H 11.161876 10.312214 12.409789 11.648323 12.641787 41 H 11.164043 9.506373 12.112358 10.596096 11.861443 42 H 9.278582 8.868596 10.479335 10.117254 10.870907 43 H 2.893413 4.318044 4.226415 5.310411 5.280425 44 H 9.869644 8.764683 10.702524 9.688143 10.625905 45 H 1.085489 3.404447 2.130783 3.874521 3.391301 46 H 3.394356 1.084494 3.873551 2.145965 3.399647 47 H 2.146020 3.873863 1.084748 3.410554 2.159781 48 H 3.873982 2.147691 3.410586 1.084914 2.158310 31 32 33 34 35 31 C 0.000000 32 H 9.786352 0.000000 33 H 8.547471 3.311357 0.000000 34 H 10.062594 2.564489 1.776563 0.000000 35 H 8.218402 3.060449 4.287853 4.715570 0.000000 36 H 9.943317 2.495998 4.741079 4.513027 1.773174 37 H 8.928096 2.487075 4.912057 4.842254 1.770603 38 H 8.879702 4.030785 2.561507 3.493643 3.465272 39 H 10.550034 4.311865 4.500922 4.653183 3.454302 40 H 14.000824 4.537257 6.138664 4.708256 6.436709 41 H 13.011806 5.810743 6.567537 6.204950 5.483350 42 H 12.188733 4.674229 3.656035 2.544782 6.692893 43 H 6.607824 5.157111 4.584627 5.190053 5.964765 44 H 11.682813 6.870112 4.781109 5.187343 7.118237 45 H 4.579951 6.829746 5.824248 6.889117 6.744084 46 H 4.593692 5.574992 4.867171 6.222676 3.671535 47 H 2.674472 8.946509 7.722851 9.033644 8.213881 48 H 2.673210 8.048909 7.046770 8.555820 5.969039 36 37 38 39 40 36 H 0.000000 37 H 1.770989 0.000000 38 H 3.969650 4.805263 0.000000 39 H 3.119008 4.648416 2.381032 0.000000 40 H 4.944064 6.183261 5.997519 4.953144 0.000000 41 H 4.479594 6.245484 4.717690 2.499154 4.300367 42 H 6.157249 6.977183 4.550495 5.270012 4.181644 43 H 6.856058 5.696169 6.558520 8.254286 9.370413 44 H 7.140352 8.291926 3.748331 4.556929 6.652872 45 H 8.034220 6.817407 7.356577 9.205063 11.168894 46 H 5.409766 4.671758 4.714015 6.088197 9.581282 47 H 9.744512 8.544268 8.813730 10.686146 13.297406 48 H 7.740429 6.969533 6.780077 8.169435 12.014322 41 42 43 44 45 41 H 0.000000 42 H 6.035652 0.000000 43 H 10.423086 7.522792 0.000000 44 H 5.466528 4.165505 9.283647 0.000000 45 H 11.571629 9.173863 2.215416 10.157134 0.000000 46 H 8.518708 8.398717 4.799560 8.139369 4.297839 47 H 13.147531 11.234259 4.669569 11.551945 2.454387 48 H 10.573825 10.629835 6.335684 9.837524 4.959400 46 47 48 46 H 0.000000 47 H 4.958298 0.000000 48 H 2.478923 4.305873 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935424 0.0605534 0.0594182 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8672645514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000089 -0.000086 0.000147 Rot= 1.000000 -0.000091 -0.000004 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3603 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2284 2044. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988166 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 -0.000025543 -0.000008023 -0.000035077 2 9 0.000000207 -0.000007573 -0.000008511 3 9 0.000002982 0.000003854 0.000003362 4 8 -0.000000953 0.000008854 -0.000009899 5 7 -0.000003517 0.000010786 0.000032025 6 7 0.000002062 0.000006270 0.000016242 7 7 -0.000019613 -0.000002280 -0.000024884 8 7 0.000030490 -0.000026012 -0.000006366 9 7 -0.000024137 -0.000005630 0.000003456 10 6 0.000024343 -0.000021199 0.000005371 11 6 -0.000004898 0.000023364 -0.000009336 12 6 0.000002290 0.000009745 0.000006073 13 6 -0.000015852 0.000006185 -0.000036700 14 6 0.000003652 -0.000015335 -0.000014719 15 6 0.000010060 -0.000001970 0.000030102 16 6 -0.000007111 -0.000007092 0.000026396 17 6 0.000010300 0.000003674 0.000019216 18 6 -0.000023673 -0.000007476 -0.000007647 19 6 0.000011364 0.000005541 0.000000043 20 6 -0.000018043 -0.000005315 0.000003396 21 6 0.000003878 -0.000028252 0.000009120 22 6 0.000021412 -0.000000265 0.000010733 23 6 0.000001876 0.000005056 -0.000024646 24 6 0.000016335 -0.000001577 0.000002783 25 6 -0.000002079 0.000033154 0.000006764 26 6 0.000008183 0.000003819 -0.000012638 27 6 -0.000000602 0.000002762 -0.000022978 28 6 -0.000023001 -0.000006343 0.000003948 29 6 -0.000002378 -0.000000354 0.000030158 30 6 -0.000004310 -0.000000756 -0.000019158 31 6 0.000034932 0.000016647 0.000008120 32 1 -0.000004347 -0.000006095 0.000006260 33 1 0.000002316 -0.000003738 0.000005868 34 1 -0.000008031 -0.000006386 -0.000001303 35 1 -0.000002592 0.000006149 0.000003973 36 1 -0.000001827 0.000002644 -0.000004753 37 1 -0.000001686 0.000001131 -0.000006084 38 1 -0.000002978 0.000005264 -0.000002874 39 1 0.000007559 0.000004202 0.000003443 40 1 -0.000001226 -0.000003135 -0.000002690 41 1 0.000000360 0.000005322 -0.000000876 42 1 -0.000008728 -0.000004196 0.000007387 43 1 0.000005437 -0.000003335 -0.000004447 44 1 0.000000766 0.000004687 0.000002825 45 1 -0.000002366 -0.000003534 0.000007474 46 1 0.000001401 0.000003481 0.000003934 47 1 0.000005891 -0.000001050 0.000003158 48 1 0.000001394 0.000004331 -0.000006046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036700 RMS 0.000012713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031219 RMS 0.000006799 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= -2.07D-07 DEPred=-2.10D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 8.29D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00256 0.00465 0.00482 0.00710 Eigenvalues --- 0.00987 0.01037 0.01289 0.01470 0.01565 Eigenvalues --- 0.01716 0.01781 0.01804 0.01966 0.02032 Eigenvalues --- 0.02041 0.02109 0.02119 0.02128 0.02155 Eigenvalues --- 0.02171 0.02172 0.02191 0.02208 0.02213 Eigenvalues --- 0.02233 0.02237 0.02258 0.02261 0.02272 Eigenvalues --- 0.02349 0.02397 0.02463 0.02476 0.02717 Eigenvalues --- 0.02857 0.03253 0.03903 0.04932 0.05015 Eigenvalues --- 0.05408 0.05637 0.05669 0.05840 0.05925 Eigenvalues --- 0.06636 0.07502 0.08531 0.09300 0.12673 Eigenvalues --- 0.15033 0.15868 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16016 0.16033 0.16125 0.16152 0.16995 Eigenvalues --- 0.17330 0.18963 0.19313 0.22017 0.22283 Eigenvalues --- 0.22507 0.22886 0.23161 0.23580 0.23865 Eigenvalues --- 0.24112 0.24326 0.24515 0.24905 0.24993 Eigenvalues --- 0.25012 0.25120 0.25537 0.26140 0.26838 Eigenvalues --- 0.27657 0.28117 0.28983 0.29348 0.30016 Eigenvalues --- 0.31771 0.32544 0.33168 0.33759 0.34363 Eigenvalues --- 0.34412 0.34516 0.34587 0.34854 0.35214 Eigenvalues --- 0.35306 0.35377 0.35402 0.35472 0.35545 Eigenvalues --- 0.35644 0.35784 0.35823 0.35941 0.36220 Eigenvalues --- 0.36932 0.39237 0.41444 0.41906 0.42258 Eigenvalues --- 0.42848 0.42959 0.44644 0.45194 0.45956 Eigenvalues --- 0.46395 0.46749 0.47048 0.47146 0.47564 Eigenvalues --- 0.47693 0.48145 0.48740 0.50458 0.52089 Eigenvalues --- 0.52436 0.53156 0.54488 0.55889 0.59310 Eigenvalues --- 0.61737 0.64427 1.22332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.41107905D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13266 0.07705 0.09651 -0.66204 0.27370 RFO-DIIS coefs: 0.08212 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083075 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31798 -0.00003 -0.00005 -0.00005 -0.00010 3.31789 R2 3.23204 0.00002 -0.00001 0.00005 0.00004 3.23208 R3 2.56444 -0.00001 -0.00002 -0.00000 -0.00002 2.56442 R4 2.54015 -0.00000 0.00006 -0.00003 0.00002 2.54017 R5 2.66873 0.00001 0.00001 0.00002 0.00003 2.66876 R6 1.84054 0.00000 0.00000 0.00000 0.00001 1.84055 R7 2.57207 0.00003 0.00002 0.00003 0.00006 2.57213 R8 2.73794 -0.00000 0.00004 -0.00003 0.00002 2.73796 R9 2.54294 -0.00002 -0.00005 0.00001 -0.00004 2.54290 R10 2.45925 -0.00001 -0.00001 0.00000 -0.00001 2.45925 R11 2.60404 -0.00001 -0.00001 -0.00002 -0.00002 2.60402 R12 2.50940 -0.00000 -0.00002 0.00002 -0.00000 2.50940 R13 2.50460 -0.00000 0.00000 -0.00000 0.00000 2.50461 R14 2.56182 -0.00001 0.00000 -0.00001 -0.00001 2.56181 R15 2.21004 -0.00002 -0.00001 -0.00000 -0.00002 2.21002 R16 2.94481 -0.00001 -0.00009 0.00002 -0.00007 2.94474 R17 2.92148 0.00000 -0.00002 0.00003 0.00001 2.92149 R18 2.89027 0.00001 -0.00005 0.00008 0.00003 2.89030 R19 2.88153 0.00001 -0.00001 0.00003 0.00002 2.88155 R20 2.83732 0.00001 -0.00002 0.00003 0.00001 2.83733 R21 2.07086 0.00001 0.00001 0.00000 0.00002 2.07088 R22 2.06687 0.00000 0.00001 -0.00001 -0.00000 2.06687 R23 2.06104 0.00000 0.00002 -0.00000 0.00002 2.06106 R24 2.63641 0.00001 0.00002 0.00001 0.00003 2.63644 R25 2.63931 -0.00002 -0.00005 0.00000 -0.00004 2.63926 R26 2.06168 -0.00001 -0.00001 0.00000 -0.00001 2.06167 R27 2.06543 0.00000 0.00003 -0.00001 0.00001 2.06544 R28 2.06389 -0.00000 0.00002 -0.00002 0.00000 2.06389 R29 2.61737 -0.00001 0.00004 -0.00004 -0.00000 2.61737 R30 2.62884 0.00001 0.00002 0.00001 0.00003 2.62887 R31 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04990 R32 2.60158 0.00000 0.00001 -0.00000 0.00001 2.60159 R33 2.76629 0.00001 -0.00002 0.00003 0.00002 2.76630 R34 2.62168 0.00001 -0.00004 0.00004 0.00000 2.62169 R35 2.04610 0.00000 -0.00001 0.00001 0.00000 2.04610 R36 2.62033 -0.00001 -0.00002 -0.00001 -0.00003 2.62030 R37 2.04784 0.00000 -0.00001 0.00001 -0.00000 2.04784 R38 2.04350 0.00001 0.00002 -0.00000 0.00001 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65432 -0.00001 -0.00002 0.00001 -0.00001 2.65431 R41 2.65328 0.00001 -0.00005 0.00005 0.00000 2.65328 R42 2.04281 0.00001 0.00001 0.00000 0.00001 2.04282 R43 2.61425 -0.00001 0.00001 -0.00003 -0.00002 2.61423 R44 2.05128 0.00001 0.00002 -0.00000 0.00002 2.05130 R45 2.61649 -0.00001 0.00003 -0.00003 -0.00000 2.61649 R46 2.04940 -0.00000 0.00001 -0.00002 -0.00000 2.04939 R47 2.65489 0.00000 -0.00004 0.00004 -0.00000 2.65489 R48 2.04988 0.00001 0.00000 0.00001 0.00001 2.04989 R49 2.65257 -0.00001 -0.00002 0.00001 -0.00001 2.65256 R50 2.05019 0.00001 -0.00000 0.00002 0.00001 2.05020 R51 2.68974 0.00001 0.00005 -0.00003 0.00002 2.68976 A1 1.55794 0.00000 -0.00000 0.00002 0.00002 1.55796 A2 1.86440 0.00000 0.00001 0.00002 0.00003 1.86443 A3 2.09112 0.00001 -0.00003 0.00005 0.00001 2.09114 A4 1.91214 0.00000 0.00001 -0.00000 0.00001 1.91214 A5 2.26741 -0.00002 -0.00001 -0.00006 -0.00007 2.26734 A6 1.95070 0.00001 -0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 -0.00002 0.00002 0.00001 1.78025 A8 1.78537 0.00003 -0.00002 0.00007 0.00005 1.78543 A9 1.86449 0.00001 0.00000 0.00004 0.00005 1.86453 A10 1.89857 0.00000 0.00005 -0.00001 0.00004 1.89861 A11 1.93298 -0.00001 -0.00002 0.00002 -0.00001 1.93297 A12 1.92264 -0.00001 0.00001 -0.00001 -0.00000 1.92263 A13 1.91533 0.00000 0.00006 -0.00002 0.00004 1.91537 A14 1.92879 -0.00000 -0.00008 -0.00003 -0.00011 1.92868 A15 1.93831 -0.00000 -0.00003 0.00002 -0.00001 1.93831 A16 1.95786 -0.00000 -0.00000 0.00003 0.00003 1.95788 A17 1.84965 0.00000 0.00006 -0.00003 0.00003 1.84967 A18 1.92984 0.00001 0.00008 -0.00003 0.00006 1.92989 A19 1.90629 -0.00000 -0.00006 0.00002 -0.00004 1.90625 A20 1.87862 -0.00000 -0.00006 -0.00001 -0.00007 1.87856 A21 1.93246 0.00000 0.00001 0.00000 0.00001 1.93247 A22 1.89974 0.00000 0.00002 0.00001 0.00003 1.89977 A23 1.87581 -0.00000 -0.00006 0.00002 -0.00004 1.87577 A24 1.89797 0.00000 0.00011 -0.00003 0.00007 1.89804 A25 1.95728 -0.00000 -0.00011 0.00001 -0.00009 1.95719 A26 1.89959 0.00000 0.00004 -0.00001 0.00003 1.89962 A27 2.14033 -0.00001 -0.00002 -0.00002 -0.00004 2.14030 A28 2.11314 -0.00000 0.00001 0.00001 0.00001 2.11316 A29 2.02966 0.00001 0.00001 0.00001 0.00002 2.02968 A30 1.92667 -0.00001 0.00002 -0.00004 -0.00003 1.92664 A31 1.93252 -0.00000 -0.00001 -0.00001 -0.00002 1.93250 A32 1.92705 0.00000 0.00003 0.00000 0.00003 1.92708 A33 1.89481 0.00000 -0.00004 0.00002 -0.00001 1.89480 A34 1.89181 0.00000 0.00001 0.00002 0.00003 1.89184 A35 1.88990 -0.00000 -0.00001 0.00001 0.00000 1.88990 A36 1.98689 0.00000 0.00002 -0.00000 0.00001 1.98690 A37 2.11149 -0.00000 -0.00011 0.00005 -0.00006 2.11144 A38 2.18480 -0.00000 0.00009 -0.00005 0.00004 2.18484 A39 2.07741 0.00000 0.00001 0.00001 0.00002 2.07743 A40 2.04528 0.00001 0.00000 0.00002 0.00002 2.04529 A41 2.16043 -0.00001 -0.00001 -0.00002 -0.00004 2.16039 A42 2.13353 0.00000 -0.00001 0.00001 0.00001 2.13354 A43 2.05740 -0.00001 0.00003 -0.00005 -0.00002 2.05738 A44 2.09224 0.00001 -0.00003 0.00003 0.00001 2.09225 A45 2.00117 0.00000 -0.00002 0.00002 0.00001 2.00118 A46 2.08205 0.00000 -0.00002 0.00002 -0.00000 2.08205 A47 2.19996 -0.00000 0.00004 -0.00004 -0.00000 2.19995 A48 2.04536 0.00000 -0.00001 0.00002 0.00001 2.04537 A49 2.11280 -0.00000 -0.00003 0.00001 -0.00002 2.11277 A50 2.12503 -0.00000 0.00004 -0.00003 0.00001 2.12504 A51 2.06626 -0.00000 -0.00000 -0.00002 -0.00002 2.06624 A52 2.12209 0.00000 -0.00001 0.00001 0.00000 2.12209 A53 2.09484 0.00000 0.00001 0.00001 0.00002 2.09486 A54 1.93128 -0.00002 0.00001 -0.00004 -0.00003 1.93125 A55 2.13629 0.00001 0.00006 0.00002 0.00008 2.13637 A56 2.21557 0.00000 -0.00007 0.00002 -0.00005 2.21552 A57 1.92804 -0.00001 0.00000 -0.00004 -0.00004 1.92800 A58 2.10400 0.00001 0.00001 0.00005 0.00006 2.10406 A59 2.25107 -0.00000 -0.00002 -0.00000 -0.00002 2.25105 A60 2.06813 -0.00001 -0.00000 -0.00002 -0.00002 2.06811 A61 2.08393 0.00001 -0.00002 0.00002 0.00001 2.08394 A62 2.13112 0.00000 0.00002 -0.00000 0.00001 2.13114 A63 2.12125 -0.00001 0.00003 -0.00004 -0.00001 2.12124 A64 2.09215 0.00001 -0.00000 0.00001 0.00001 2.09216 A65 2.06979 0.00000 -0.00003 0.00003 -0.00000 2.06979 A66 2.01549 -0.00002 0.00002 -0.00006 -0.00004 2.01545 A67 2.11546 0.00001 0.00002 0.00001 0.00002 2.11548 A68 2.15220 0.00001 -0.00003 0.00005 0.00002 2.15222 A69 2.11162 0.00000 0.00001 -0.00001 0.00000 2.11162 A70 2.09763 -0.00000 -0.00001 0.00001 -0.00001 2.09762 A71 2.07394 0.00000 0.00000 0.00000 0.00001 2.07395 A72 2.11132 -0.00001 0.00001 -0.00003 -0.00002 2.11130 A73 2.07348 0.00000 -0.00001 0.00002 0.00000 2.07348 A74 2.09839 0.00001 0.00000 0.00001 0.00001 2.09840 A75 2.09258 0.00000 0.00004 -0.00002 0.00002 2.09260 A76 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A77 2.09070 -0.00000 -0.00004 0.00002 -0.00002 2.09069 A78 2.09264 0.00001 0.00003 -0.00000 0.00003 2.09267 A79 2.10067 -0.00000 -0.00000 -0.00002 -0.00002 2.10065 A80 2.08988 -0.00000 -0.00003 0.00002 -0.00001 2.08987 A81 2.08843 -0.00001 -0.00006 0.00003 -0.00003 2.08840 A82 2.09707 -0.00000 0.00004 -0.00002 0.00002 2.09709 A83 2.09769 0.00001 0.00002 -0.00001 0.00001 2.09770 A84 3.14195 0.00002 -0.00006 0.00021 0.00015 3.14210 A85 3.14206 0.00001 0.00018 -0.00016 0.00003 3.14208 D1 0.00802 -0.00000 -0.00001 0.00002 0.00001 0.00803 D2 -3.12959 -0.00000 0.00009 -0.00003 0.00006 -3.12953 D3 -0.00649 -0.00000 -0.00001 -0.00002 -0.00003 -0.00652 D4 -3.13654 0.00000 0.00011 -0.00004 0.00007 -3.13647 D5 -2.87968 -0.00000 0.00038 -0.00023 0.00015 -2.87953 D6 -0.80466 -0.00000 0.00041 -0.00022 0.00020 -0.80446 D7 1.31840 -0.00001 0.00032 -0.00024 0.00008 1.31848 D8 3.00433 0.00000 -0.00019 0.00017 -0.00002 3.00431 D9 0.01568 0.00001 0.00005 0.00025 0.00030 0.01597 D10 -1.03745 -0.00000 -0.00017 0.00019 0.00001 -1.03743 D11 1.04795 0.00000 -0.00003 0.00016 0.00013 1.04808 D12 3.10258 0.00001 -0.00001 0.00016 0.00015 3.10274 D13 1.91588 -0.00001 -0.00046 0.00010 -0.00037 1.91552 D14 -2.28190 -0.00000 -0.00032 0.00006 -0.00025 -2.28216 D15 -0.22727 0.00000 -0.00030 0.00007 -0.00023 -0.22750 D16 -0.02249 -0.00001 -0.00004 -0.00015 -0.00019 -0.02268 D17 3.12918 -0.00000 -0.00004 -0.00008 -0.00012 3.12906 D18 -2.99089 -0.00000 0.00022 -0.00007 0.00016 -2.99073 D19 0.16078 -0.00000 0.00023 0.00000 0.00023 0.16101 D20 -0.00709 0.00000 0.00002 -0.00001 0.00001 -0.00708 D21 3.13033 0.00000 -0.00008 0.00005 -0.00004 3.13029 D22 0.00194 -0.00000 -0.00003 -0.00001 -0.00003 0.00190 D23 3.13960 -0.00000 -0.00013 0.00006 -0.00007 3.13953 D24 -0.00441 -0.00001 -0.00004 -0.00028 -0.00032 -0.00473 D25 3.12845 -0.00000 -0.00002 -0.00006 -0.00008 3.12837 D26 0.01821 0.00000 0.00002 -0.00002 -0.00000 0.01820 D27 -3.13403 -0.00000 0.00001 -0.00010 -0.00008 -3.13411 D28 -0.00841 0.00001 0.00002 0.00020 0.00021 -0.00820 D29 -3.14107 -0.00000 -0.00001 -0.00003 -0.00004 -3.14110 D30 -0.95124 0.00000 0.00013 0.00008 0.00022 -0.95103 D31 1.21821 0.00001 0.00021 0.00009 0.00030 1.21852 D32 -3.01950 0.00000 0.00018 0.00007 0.00025 -3.01925 D33 -3.01055 -0.00000 0.00007 0.00007 0.00014 -3.01041 D34 -0.84110 0.00000 0.00016 0.00008 0.00023 -0.84087 D35 1.20437 -0.00000 0.00012 0.00006 0.00018 1.20455 D36 1.14523 0.00000 0.00014 0.00012 0.00026 1.14549 D37 -2.96849 0.00001 0.00022 0.00013 0.00035 -2.96815 D38 -0.92303 0.00000 0.00019 0.00011 0.00030 -0.92273 D39 1.28138 -0.00000 -0.00015 -0.00006 -0.00022 1.28117 D40 -0.80508 -0.00001 -0.00025 -0.00006 -0.00030 -0.80539 D41 -2.90671 -0.00001 -0.00030 -0.00003 -0.00032 -2.90704 D42 -2.96362 0.00001 -0.00012 -0.00002 -0.00014 -2.96376 D43 1.23310 0.00000 -0.00021 -0.00001 -0.00022 1.23287 D44 -0.86853 0.00000 -0.00026 0.00002 -0.00025 -0.86878 D45 -0.84422 0.00000 -0.00010 -0.00006 -0.00017 -0.84439 D46 -2.93069 -0.00000 -0.00019 -0.00006 -0.00025 -2.93094 D47 1.25087 -0.00000 -0.00024 -0.00003 -0.00027 1.25059 D48 -3.05494 0.00000 -0.00002 -0.00024 -0.00025 -3.05519 D49 0.07582 -0.00000 -0.00025 -0.00022 -0.00048 0.07534 D50 1.17397 -0.00001 -0.00004 -0.00029 -0.00033 1.17364 D51 -1.97846 -0.00001 -0.00028 -0.00028 -0.00055 -1.97901 D52 -0.94975 0.00000 -0.00003 -0.00025 -0.00028 -0.95003 D53 2.18101 -0.00000 -0.00027 -0.00024 -0.00050 2.18051 D54 1.11669 -0.00000 0.00014 0.00003 0.00018 1.11687 D55 -0.98210 0.00000 0.00019 0.00004 0.00022 -0.98187 D56 -3.07499 0.00000 0.00019 0.00003 0.00022 -3.07477 D57 -1.06858 -0.00000 0.00011 -0.00000 0.00011 -1.06847 D58 3.11583 0.00000 0.00016 0.00000 0.00016 3.11598 D59 1.02293 -0.00000 0.00016 -0.00001 0.00015 1.02308 D60 -3.13274 -0.00000 0.00017 0.00001 0.00018 -3.13256 D61 1.05167 0.00000 0.00021 0.00002 0.00023 1.05189 D62 -1.04123 0.00000 0.00021 0.00001 0.00022 -1.04101 D63 1.77946 -0.00000 0.00067 -0.00006 0.00061 1.78007 D64 -1.35767 -0.00000 0.00078 -0.00012 0.00065 -1.35702 D65 -2.32957 0.00000 0.00069 -0.00003 0.00066 -2.32891 D66 0.81649 0.00000 0.00080 -0.00009 0.00071 0.81719 D67 -0.24861 0.00000 0.00063 -0.00003 0.00060 -0.24800 D68 2.89745 0.00000 0.00074 -0.00009 0.00065 2.89810 D69 0.00002 -0.00000 -0.00018 -0.00004 -0.00022 -0.00020 D70 3.12827 -0.00000 -0.00020 -0.00004 -0.00024 3.12803 D71 -3.13122 -0.00000 0.00004 -0.00005 -0.00001 -3.13123 D72 -0.00297 -0.00000 0.00003 -0.00005 -0.00002 -0.00299 D73 -3.13087 0.00000 0.00022 -0.00001 0.00021 -3.13066 D74 0.01669 0.00000 0.00022 -0.00000 0.00022 0.01691 D75 0.00054 0.00000 -0.00001 0.00001 -0.00000 0.00054 D76 -3.13508 0.00000 -0.00001 0.00001 0.00000 -3.13507 D77 3.13211 0.00000 -0.00005 0.00005 0.00000 3.13211 D78 -0.00728 0.00000 -0.00003 0.00002 -0.00001 -0.00729 D79 0.00363 0.00000 -0.00004 0.00006 0.00002 0.00364 D80 -3.13576 0.00000 -0.00002 0.00002 0.00000 -3.13576 D81 0.00102 0.00000 0.00000 0.00003 0.00003 0.00106 D82 -3.14033 -0.00000 -0.00004 0.00001 -0.00003 -3.14036 D83 3.13652 0.00000 0.00000 0.00003 0.00003 3.13655 D84 -0.00483 -0.00000 -0.00004 0.00001 -0.00003 -0.00486 D85 0.00413 0.00000 0.00002 0.00002 0.00004 0.00417 D86 3.13293 0.00000 -0.00010 0.00004 -0.00007 3.13286 D87 -3.13323 0.00000 0.00013 -0.00005 0.00008 -3.13315 D88 -0.00443 0.00000 0.00000 -0.00003 -0.00003 -0.00445 D89 3.13581 -0.00000 -0.00064 -0.00017 -0.00081 3.13500 D90 -0.00619 -0.00000 -0.00068 -0.00012 -0.00079 -0.00699 D91 -0.01020 -0.00000 -0.00075 -0.00009 -0.00085 -0.01105 D92 3.13098 -0.00000 -0.00079 -0.00005 -0.00084 3.13015 D93 3.14118 0.00000 0.00002 0.00002 0.00004 3.14122 D94 -0.00188 0.00000 0.00003 -0.00001 0.00002 -0.00186 D95 -0.00263 0.00000 -0.00001 0.00006 0.00005 -0.00258 D96 3.13750 0.00000 0.00001 0.00002 0.00003 3.13753 D97 3.13978 -0.00000 -0.00000 -0.00007 -0.00007 3.13972 D98 -0.00033 -0.00000 -0.00001 -0.00003 -0.00004 -0.00038 D99 -0.00204 -0.00000 0.00004 -0.00004 -0.00001 -0.00205 D100 3.14102 0.00000 0.00002 -0.00001 0.00002 3.14104 D101 3.13969 -0.00000 -0.00007 0.00002 -0.00005 3.13964 D102 -0.00237 -0.00000 -0.00010 -0.00000 -0.00011 -0.00248 D103 -0.00150 -0.00000 -0.00004 -0.00003 -0.00007 -0.00156 D104 3.13962 -0.00000 -0.00007 -0.00005 -0.00012 3.13950 D105 -3.13941 0.00000 0.00006 -0.00001 0.00005 -3.13936 D106 0.00215 0.00000 0.00006 -0.00001 0.00004 0.00219 D107 0.00179 0.00000 0.00003 0.00003 0.00006 0.00185 D108 -3.13983 0.00000 0.00002 0.00003 0.00005 -3.13978 D109 0.00016 0.00000 0.00003 0.00000 0.00003 0.00018 D110 -3.14136 0.00000 0.00000 -0.00001 -0.00000 -3.14136 D111 -3.14097 0.00000 0.00005 0.00002 0.00008 -3.14089 D112 0.00070 0.00000 0.00003 0.00002 0.00005 0.00075 D113 -0.00074 -0.00000 -0.00000 -0.00002 -0.00002 -0.00075 D114 3.14075 -0.00000 -0.00001 -0.00002 -0.00003 3.14072 D115 3.14089 -0.00000 0.00000 -0.00001 -0.00001 3.14088 D116 -0.00081 -0.00000 -0.00001 -0.00002 -0.00002 -0.00083 D117 0.00092 -0.00000 0.00000 0.00002 0.00002 0.00094 D118 -3.14059 -0.00000 -0.00001 0.00001 -0.00000 -3.14059 D119 -3.14074 0.00000 0.00002 0.00002 0.00005 -3.14070 D120 0.00093 -0.00000 0.00001 0.00001 0.00002 0.00095 D121 -0.00064 0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D122 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D123 3.14106 0.00000 -0.00000 -0.00001 -0.00001 3.14105 D124 -0.00061 0.00000 0.00001 0.00000 0.00001 -0.00060 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003015 0.000006 NO RMS Displacement 0.000831 0.000004 NO Predicted change in Energy=-4.130601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762006 -1.455521 2.590570 2 9 0 -3.561724 -1.046799 1.719207 3 9 0 -6.947744 -0.993068 -1.521855 4 8 0 -0.807728 0.398241 -1.194611 5 7 0 -2.256953 1.996870 0.866999 6 7 0 1.600819 -1.023356 0.196208 7 7 0 -2.030529 2.790789 -0.215150 8 7 0 -3.938473 3.410207 0.845945 9 7 0 8.794241 0.587305 -1.735850 10 6 0 -1.523894 -0.145752 -0.105750 11 6 0 -0.842237 -1.500943 0.250710 12 6 0 -1.428248 0.829506 1.089992 13 6 0 -2.985897 -0.386790 -0.484908 14 6 0 -0.760125 -2.410759 -0.970217 15 6 0 0.517380 -1.309017 0.858129 16 6 0 -3.939351 -0.824089 0.434941 17 6 0 -3.439237 -0.163347 -1.786886 18 6 0 2.690256 -0.894960 1.030171 19 6 0 -5.271875 -1.035055 0.121498 20 6 0 -4.765871 -0.362357 -2.155257 21 6 0 -3.400313 2.371799 1.469424 22 6 0 2.418202 -1.092936 2.365123 23 6 0 -5.660430 -0.796264 -1.188735 24 6 0 3.998464 -0.576538 0.455628 25 6 0 -3.068283 3.618202 -0.172534 26 6 0 5.138536 -0.427210 1.262372 27 6 0 4.131776 -0.414228 -0.932629 28 6 0 6.369846 -0.128451 0.707048 29 6 0 5.358727 -0.115472 -1.500449 30 6 0 6.490972 0.029921 -0.683638 31 6 0 7.755451 0.336146 -1.260934 32 1 0 -1.480857 -1.969906 1.007776 33 1 0 -0.388347 1.150142 1.199837 34 1 0 -1.755293 0.369106 2.023064 35 1 0 -0.120366 -1.965586 -1.733620 36 1 0 -1.752283 -2.573063 -1.399046 37 1 0 -0.343056 -3.381733 -0.694378 38 1 0 -1.067451 1.334431 -1.263344 39 1 0 -2.717923 0.171300 -2.524733 40 1 0 -5.976017 -1.370272 0.872605 41 1 0 -5.105917 -0.186728 -3.169094 42 1 0 -3.784165 1.870503 2.347346 43 1 0 3.092373 -1.056244 3.208972 44 1 0 -3.188782 4.403756 -0.905318 45 1 0 5.064614 -0.545173 2.338907 46 1 0 3.253404 -0.527083 -1.558608 47 1 0 7.243292 -0.015738 1.340359 48 1 0 5.450610 0.007033 -2.574508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429556 0.000000 3 F 8.750208 4.687483 0.000000 4 O 4.497566 4.261804 6.304176 0.000000 5 N 4.899368 3.419445 6.053914 2.984310 0.000000 6 N 2.573586 5.382557 8.719552 3.123525 4.945110 7 N 5.805296 4.562167 6.340666 2.859873 1.361110 8 N 6.986668 4.557349 5.835325 4.799727 2.196697 9 N 9.349217 12.933584 15.822562 9.619069 11.440742 10 C 3.769744 2.880122 5.669343 1.412247 2.464638 11 C 2.837359 3.123834 6.377863 2.386848 3.823078 12 C 3.502898 2.910009 6.372469 2.406334 1.448867 13 C 4.964627 2.371773 4.139936 2.421647 2.835639 14 C 3.988555 4.116108 6.371874 2.818351 5.004303 15 C 1.755750 4.177236 7.841697 2.980668 4.315772 16 C 5.210394 1.357034 3.592775 3.735853 3.312846 17 C 6.203409 3.617759 3.615010 2.755179 3.620420 18 C 2.543074 6.291668 9.970632 4.342570 5.732729 19 C 6.533057 2.340391 2.347532 4.869815 4.340288 20 C 7.367178 4.114596 2.357872 4.143459 4.581993 21 C 5.764568 3.431509 5.731871 4.208743 1.345645 22 C 1.710346 6.014886 10.140982 5.030104 5.800720 23 C 7.481006 3.594921 1.344201 4.997560 4.859146 24 C 3.975582 7.679467 11.131190 5.174259 6.776569 25 C 6.931705 5.058103 6.175330 4.064837 2.089882 26 C 4.687809 8.734249 12.415727 6.486616 7.792672 27 C 4.985236 8.162249 11.110265 5.012727 7.061721 28 C 6.062726 10.025164 13.530476 7.443875 8.886182 29 C 6.297779 9.529323 12.337741 6.195369 8.250174 30 C 6.763730 10.391809 13.503637 7.325829 9.099426 31 C 8.182447 11.784406 14.765461 8.563660 10.369876 32 H 2.792895 2.385009 6.102467 3.303291 4.044435 33 H 3.169690 3.894434 7.417994 2.544527 2.078320 34 H 3.160399 2.315234 6.433002 3.354424 2.058582 35 H 4.442676 4.960759 6.899545 2.520055 5.198969 36 H 4.846399 3.914979 5.431785 3.124520 5.125810 37 H 3.965141 4.651573 7.071940 3.841140 5.918637 38 H 5.097392 4.559305 6.329449 0.973977 2.528261 39 H 6.397091 4.495196 4.500322 2.338712 3.879309 40 H 6.954108 2.578794 2.611508 5.840568 5.016883 41 H 8.319620 5.198051 2.599213 4.766047 5.401365 42 H 5.638197 2.992439 5.760120 4.855121 2.130675 43 H 2.443861 6.818834 11.099039 6.059526 6.589509 44 H 7.884231 6.061004 6.605726 4.668754 3.130898 45 H 4.405055 8.663104 12.625484 6.918105 7.888842 46 H 4.927956 7.580247 10.211851 4.181089 6.528241 47 H 6.755966 10.860708 14.509753 8.450821 9.722618 48 H 7.127420 10.038362 12.483087 6.420587 8.672366 6 7 8 9 10 6 N 0.000000 7 N 5.282386 0.000000 8 N 7.124773 2.269329 0.000000 9 N 7.620525 11.150942 13.294978 0.000000 10 C 3.259631 2.981932 4.402358 10.471795 0.000000 11 C 2.489896 4.477502 5.836127 10.058276 1.558288 12 C 3.661582 2.431618 3.608436 10.608643 1.545986 13 C 4.680501 3.329040 4.134702 11.886352 1.529481 14 C 2.976490 5.407416 6.876336 10.042933 2.541831 15 C 1.301377 4.944914 6.490443 8.878694 2.539497 16 C 5.548890 4.139271 4.254197 12.994181 2.566500 17 C 5.484017 3.630665 4.466690 12.256593 2.548543 18 C 1.377989 6.117302 7.906229 6.863426 4.428396 19 C 6.873110 5.025608 4.697142 14.280666 3.858739 20 C 6.819168 4.603090 4.891221 13.599794 3.841591 21 C 6.177335 2.211255 1.325381 12.734416 3.512860 22 C 2.318868 6.444559 7.936846 7.764990 4.747893 23 C 7.395632 5.195286 4.979906 14.531040 4.325154 24 C 2.452681 6.938126 8.890526 5.399684 5.567508 25 C 6.593977 1.327917 1.355652 12.343005 4.069023 26 C 3.742665 7.995879 9.863634 4.835572 6.807271 27 C 2.837438 6.982901 9.105962 4.835992 5.722098 28 C 4.879081 8.940845 10.899671 3.515360 7.935494 29 C 4.221939 8.043596 10.216354 3.514551 7.022575 30 C 5.079087 8.969830 11.069747 2.592851 8.037592 31 C 6.469235 10.143192 12.273412 1.169492 9.363381 32 H 3.324353 4.945898 5.917067 10.938211 2.137600 33 H 3.112578 2.718578 4.223331 9.656862 2.161796 34 H 4.066920 3.309064 3.924306 11.201326 2.202379 35 H 2.752183 5.345800 7.080342 9.272943 2.816318 36 H 4.023645 5.499994 6.754179 11.015013 2.759822 37 H 3.183353 6.416950 7.837734 10.016393 3.494630 38 H 3.848261 2.036470 4.123192 9.901234 1.933728 39 H 5.242352 3.559270 4.831327 11.546658 2.716194 40 H 7.614874 5.836481 5.196660 15.126026 4.719961 41 H 7.550199 5.200903 5.515560 13.995274 4.713454 42 H 6.480730 3.238603 2.156086 13.286662 3.897665 43 H 3.361928 7.264186 8.658284 7.724236 5.755544 44 H 7.321693 2.102272 2.148511 12.603489 4.910111 45 H 4.100938 8.245781 9.946334 5.638818 7.038772 46 H 2.461038 6.382248 8.544426 5.654569 5.007872 47 H 5.844816 9.813254 11.705273 3.497452 8.886601 48 H 4.853809 8.323659 10.556323 3.495702 7.400122 11 12 13 14 15 11 C 0.000000 12 C 2.545348 0.000000 13 C 2.525420 2.527045 0.000000 14 C 1.524851 3.897456 3.047299 0.000000 15 C 1.501450 2.900432 3.863573 2.487710 0.000000 16 C 3.175561 3.077192 1.395144 3.820926 4.502965 17 C 3.561653 3.647775 1.396636 3.591024 4.895251 18 C 3.667872 4.465359 5.896814 4.266653 2.218656 19 C 4.455944 4.380416 2.452279 4.841518 5.842359 20 C 4.741303 4.805404 2.441101 4.652556 6.155437 21 C 4.798661 2.532129 3.406020 5.982918 5.410213 22 C 3.907388 4.485189 6.150252 4.791964 2.435334 23 C 5.077751 5.074159 2.795742 5.164043 6.528239 24 C 4.932434 5.641682 7.049957 5.295429 3.580011 25 C 5.598220 3.472825 4.018001 6.504788 6.180351 26 C 6.160033 6.688176 8.310296 6.611590 4.721873 27 C 5.227050 6.045802 7.131793 5.283772 4.131745 28 C 7.355687 7.866040 9.434904 7.671938 5.972263 29 C 6.590754 7.325734 8.410569 6.556664 5.515984 30 C 7.549339 8.154701 9.488108 7.656204 6.312972 31 C 8.920774 9.492659 10.793581 8.952376 7.719240 32 H 1.095861 2.801113 2.645658 2.150875 2.110004 33 H 2.852212 1.093739 3.456557 4.186571 2.642834 34 H 2.733495 1.090665 2.894078 4.204491 3.055849 35 H 2.162072 4.182807 3.501877 1.090988 2.748630 36 H 2.167791 4.228212 2.671561 1.092984 3.441514 37 H 2.163272 4.700654 3.999771 1.092165 2.728879 38 H 3.222178 2.433786 2.692397 3.769194 3.741678 39 H 3.744019 3.893935 2.131704 3.593957 4.909407 40 H 5.172961 5.056529 3.427958 5.628866 6.493702 41 H 5.621493 5.718198 3.426276 5.354183 7.007105 42 H 4.941404 2.866176 3.708675 6.203245 5.552513 43 H 4.942694 5.336866 7.144108 5.843122 3.495847 44 H 6.458185 4.456008 4.813236 7.234653 7.034285 45 H 6.337583 6.753280 8.532862 6.954013 4.842882 46 H 4.582173 5.547366 6.332565 4.472455 3.733345 47 H 8.292705 8.716233 10.397383 8.667732 6.866077 48 H 7.060862 7.837327 8.700354 6.855122 6.152377 16 17 18 19 20 16 C 0.000000 17 C 2.371331 0.000000 18 C 6.656652 6.785408 0.000000 19 C 1.385053 2.785744 8.015039 0.000000 20 C 2.757799 1.391136 8.125543 2.427380 0.000000 21 C 3.402120 4.126989 6.925294 4.114160 4.741168 22 C 6.649539 7.239677 1.376701 8.010899 8.519301 23 C 2.366265 2.385806 8.641021 1.387338 1.386606 24 C 7.941701 7.779396 1.463864 9.287683 9.147468 25 C 4.567465 4.128420 7.414574 5.157042 4.760026 26 C 9.124154 9.107458 2.503354 10.490364 10.477675 27 C 8.196422 7.623184 2.482270 9.482893 8.981405 28 C 10.336223 10.121217 3.772443 11.691641 11.500074 29 C 9.523767 8.802756 3.759305 10.792870 10.148754 30 C 10.524838 9.993177 4.270596 11.838370 11.359405 31 C 11.873944 11.218162 5.693942 13.172036 12.572638 32 H 2.772225 3.861224 4.307458 4.003905 4.835319 33 H 4.134282 4.466956 3.699869 5.457724 5.719005 34 H 2.952281 4.199392 4.727220 4.237213 5.201633 35 H 4.537656 3.777011 4.084652 5.553863 4.932427 36 H 3.347490 2.966980 5.334161 4.130987 3.813239 37 H 4.555244 4.597600 4.284752 5.519584 5.550864 38 H 3.973813 2.853560 4.934649 5.020900 4.165682 39 H 3.352962 1.084758 6.559166 3.870465 2.148347 40 H 2.153572 3.868438 8.680728 1.082750 3.412959 41 H 3.841376 2.165379 8.883453 3.402234 1.083671 42 H 3.307900 4.620324 7.162462 3.950943 5.120825 43 H 7.562691 8.271505 2.221460 8.915918 9.539834 44 H 5.448854 4.658145 8.147736 5.913907 5.173528 45 H 9.207295 9.459569 2.733627 10.583001 10.810614 46 H 7.469818 6.706404 2.674742 8.704089 8.043127 47 H 11.248321 11.131841 4.647514 12.615627 12.512373 48 H 9.895399 8.926296 4.628915 11.105228 10.231750 21 22 23 24 25 21 C 0.000000 22 C 6.830944 0.000000 23 C 4.712809 8.830755 0.000000 24 C 8.028846 2.531810 9.800329 0.000000 25 C 2.088011 7.663945 5.219138 8.241926 0.000000 26 C 8.988285 3.009895 11.079792 1.404599 9.261544 27 C 8.382372 3.777849 9.803002 1.404056 8.287284 28 C 10.113776 4.392600 12.197029 2.426406 10.192613 29 C 9.577444 4.954268 11.044567 2.426754 9.312259 30 C 10.390264 5.209914 12.189926 2.806835 10.223324 31 C 11.664039 6.608842 13.463782 4.230193 11.362646 32 H 4.769469 4.220679 4.865278 5.680607 5.927901 33 H 3.261450 3.777038 6.106442 4.772775 3.893170 34 H 2.650167 4.435385 5.188819 6.037948 4.135362 35 H 6.311137 4.899545 5.688280 4.866931 6.504298 36 H 5.949436 5.809706 4.298240 6.363726 6.447321 37 H 6.865275 4.714201 5.933254 5.295321 7.529826 38 H 3.739840 5.586382 5.063683 5.680683 3.226268 39 H 4.610980 7.203386 3.373339 7.385910 4.187687 40 H 4.581871 8.530384 2.162915 10.014697 5.867888 41 H 5.565159 9.384090 2.144957 9.807156 5.254409 42 H 1.081382 6.873984 4.809978 8.374719 3.149085 43 H 7.545361 1.080709 9.798927 2.938030 8.440303 44 H 3.132570 8.505745 5.764510 8.849408 1.081012 45 H 8.995539 2.702633 11.293090 2.164347 9.475497 46 H 7.864124 4.051348 8.925564 2.148187 7.685591 47 H 10.908864 5.048959 13.172380 3.409715 11.037343 48 H 10.014207 5.899609 11.225901 3.410427 9.559370 26 27 28 29 30 26 C 0.000000 27 C 2.414904 0.000000 28 C 1.383389 2.789116 0.000000 29 C 2.789058 1.384588 2.428081 0.000000 30 C 2.413505 2.413519 1.404906 1.403674 0.000000 31 C 3.714570 3.715086 2.451266 2.450635 1.423359 32 H 6.801551 6.138970 8.069382 7.517315 8.391082 33 H 5.747903 5.237001 6.895710 6.474734 7.219932 34 H 6.981236 6.633800 8.246050 7.953567 8.685745 35 H 6.244887 4.596630 7.173199 5.787724 6.985292 36 H 7.692282 6.284923 8.739607 7.524393 8.674018 37 H 6.527322 5.374660 7.590184 6.620313 7.638288 38 H 6.927979 5.495374 7.831721 6.591980 7.692046 39 H 8.742101 7.056629 9.649964 8.146390 9.392198 40 H 11.161298 10.312146 12.409265 11.648276 12.641529 41 H 11.164431 9.507286 12.112844 10.597085 11.862220 42 H 9.277459 8.867939 10.478088 10.116427 10.869823 43 H 2.893392 4.318032 4.226375 5.310372 5.280401 44 H 9.868199 8.763806 10.700841 9.686976 10.624370 45 H 1.085499 3.404450 2.130786 3.874506 3.391313 46 H 3.394352 1.084493 3.873541 2.145971 3.399659 47 H 2.146017 3.873861 1.084756 3.410531 2.159776 48 H 3.873965 2.147685 3.410567 1.084921 2.158303 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.546311 3.311369 0.000000 34 H 10.061808 2.564587 1.776587 0.000000 35 H 8.218874 3.060426 4.287744 4.715554 0.000000 36 H 9.943820 2.496049 4.740967 4.513004 1.773166 37 H 8.929134 2.487001 4.912026 4.842283 1.770618 38 H 8.879199 4.030823 2.561719 3.493631 3.465291 39 H 10.550636 4.312043 4.500830 4.652767 3.455350 40 H 14.000609 4.536992 6.138536 4.707813 6.437038 41 H 13.012657 5.810940 6.567361 6.204364 5.484582 42 H 12.187562 4.674229 3.656128 2.544734 6.692779 43 H 6.607806 5.156983 4.584777 5.190170 5.964714 44 H 11.681103 6.870263 4.781226 5.187361 7.118271 45 H 4.579976 6.829712 5.822917 6.888164 6.744410 46 H 4.593713 5.575060 4.866668 6.222425 3.671818 47 H 2.674482 8.946517 7.721460 9.032647 8.214299 48 H 2.673217 8.048992 7.045978 8.555337 5.969430 36 37 38 39 40 36 H 0.000000 37 H 1.770995 0.000000 38 H 3.969372 4.805276 0.000000 39 H 3.119481 4.649112 2.380763 0.000000 40 H 4.944394 6.183176 5.997643 4.953133 0.000000 41 H 4.480460 6.246368 4.717521 2.499180 4.300369 42 H 6.157051 6.977056 4.550274 5.268901 4.181113 43 H 6.856038 5.696158 6.559045 8.254803 9.369788 44 H 7.140259 8.291954 3.748198 4.556083 6.653502 45 H 8.034595 6.818342 7.356042 9.205228 11.168096 46 H 5.410027 4.672306 4.714043 6.089161 9.581439 47 H 9.744979 8.545335 8.813097 10.686427 13.296755 48 H 7.740818 6.970308 6.779841 8.170336 12.014464 41 42 43 44 45 41 H 0.000000 42 H 6.034098 0.000000 43 H 10.423422 7.522966 0.000000 44 H 5.465586 4.165535 9.283959 0.000000 45 H 11.571787 9.172593 2.215387 10.155563 0.000000 46 H 8.519844 8.398349 4.799559 8.138902 4.297841 47 H 13.147903 11.232842 4.669528 11.550029 2.454391 48 H 10.575033 10.629122 6.335652 9.836486 4.959393 46 47 48 46 H 0.000000 47 H 4.958295 0.000000 48 H 2.478920 4.305858 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935606 0.0605603 0.0594175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8933673924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000038 -0.000058 0.000040 Rot= 1.000000 -0.000033 -0.000002 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3420 3126. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988170 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012961 -0.000003016 -0.000014562 2 9 -0.000001295 -0.000005372 -0.000002181 3 9 0.000011496 0.000003509 0.000003597 4 8 -0.000002893 0.000000221 0.000002772 5 7 0.000003269 -0.000012974 -0.000003520 6 7 0.000004413 0.000002072 0.000001821 7 7 0.000008230 0.000014013 0.000010241 8 7 0.000019143 -0.000003068 0.000009467 9 7 -0.000004586 -0.000000592 0.000001207 10 6 0.000016656 -0.000003236 -0.000004025 11 6 -0.000003920 0.000004898 -0.000005117 12 6 -0.000004791 0.000007065 0.000006299 13 6 -0.000008166 0.000002763 -0.000014889 14 6 0.000001501 -0.000009024 -0.000011885 15 6 0.000002182 -0.000002409 0.000016965 16 6 -0.000009685 -0.000003750 0.000006715 17 6 0.000001168 0.000001906 0.000003882 18 6 -0.000016908 -0.000002836 -0.000004321 19 6 0.000015374 0.000001910 0.000006112 20 6 -0.000003386 0.000000910 0.000002491 21 6 -0.000006263 -0.000002699 0.000008707 22 6 0.000014177 -0.000003483 0.000003261 23 6 -0.000014809 0.000002407 -0.000019620 24 6 0.000009437 0.000000869 0.000003830 25 6 -0.000020651 -0.000004499 -0.000003523 26 6 0.000002979 -0.000000297 -0.000001889 27 6 0.000000537 0.000002391 -0.000015423 28 6 -0.000005742 -0.000003035 0.000006452 29 6 -0.000002475 0.000001072 0.000011626 30 6 -0.000000002 0.000000301 -0.000009991 31 6 0.000004853 0.000008691 0.000007724 32 1 -0.000000793 -0.000000638 -0.000001173 33 1 0.000001912 -0.000003219 0.000003801 34 1 -0.000001892 -0.000003614 -0.000002263 35 1 0.000000563 0.000005298 -0.000000347 36 1 0.000000971 0.000002788 -0.000003300 37 1 -0.000000794 0.000002407 -0.000005037 38 1 -0.000002715 0.000002346 0.000000403 39 1 0.000004769 0.000004505 0.000002440 40 1 -0.000002800 -0.000002495 -0.000003994 41 1 0.000000123 0.000004616 -0.000001635 42 1 -0.000001664 -0.000004738 0.000002819 43 1 0.000001472 -0.000005698 -0.000002690 44 1 0.000001448 0.000001029 0.000005399 45 1 -0.000001145 -0.000003183 0.000000887 46 1 0.000001170 0.000002963 0.000002817 47 1 0.000001628 -0.000001486 0.000001521 48 1 0.000000864 0.000004411 -0.000001869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020651 RMS 0.000006685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012465 RMS 0.000003175 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= -4.04D-08 DEPred=-4.13D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 2.98D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00220 0.00466 0.00498 0.00705 Eigenvalues --- 0.00967 0.01023 0.01287 0.01474 0.01576 Eigenvalues --- 0.01719 0.01788 0.01809 0.01972 0.02032 Eigenvalues --- 0.02042 0.02109 0.02118 0.02127 0.02149 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02228 0.02236 0.02255 0.02260 0.02271 Eigenvalues --- 0.02353 0.02451 0.02461 0.02542 0.02790 Eigenvalues --- 0.03331 0.03809 0.04079 0.04937 0.05028 Eigenvalues --- 0.05428 0.05629 0.05668 0.05831 0.05968 Eigenvalues --- 0.06596 0.07506 0.08374 0.09294 0.12682 Eigenvalues --- 0.15051 0.15598 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16038 0.16129 0.16164 0.17025 Eigenvalues --- 0.17342 0.18987 0.19441 0.21946 0.22096 Eigenvalues --- 0.22497 0.22704 0.22975 0.23416 0.23899 Eigenvalues --- 0.24213 0.24301 0.24545 0.24921 0.24964 Eigenvalues --- 0.25019 0.25145 0.25572 0.26125 0.26383 Eigenvalues --- 0.27659 0.28043 0.29164 0.29322 0.29981 Eigenvalues --- 0.30814 0.32401 0.32947 0.33569 0.34338 Eigenvalues --- 0.34378 0.34520 0.34600 0.34851 0.35264 Eigenvalues --- 0.35298 0.35379 0.35398 0.35461 0.35534 Eigenvalues --- 0.35642 0.35755 0.35826 0.35934 0.36171 Eigenvalues --- 0.36896 0.39340 0.41435 0.41960 0.42247 Eigenvalues --- 0.42852 0.43044 0.44650 0.45087 0.45989 Eigenvalues --- 0.46294 0.46733 0.46925 0.47061 0.47538 Eigenvalues --- 0.47716 0.48236 0.48565 0.50894 0.51787 Eigenvalues --- 0.52272 0.52897 0.54502 0.56226 0.59622 Eigenvalues --- 0.61933 0.64565 1.22087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.98310823D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94596 0.27145 -0.30458 0.21237 -0.32397 RFO-DIIS coefs: 0.19877 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038175 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31789 -0.00001 -0.00004 -0.00001 -0.00005 3.31783 R2 3.23208 0.00001 0.00001 0.00003 0.00004 3.23212 R3 2.56442 -0.00000 -0.00001 0.00001 -0.00001 2.56442 R4 2.54017 -0.00001 0.00003 -0.00004 -0.00001 2.54016 R5 2.66876 -0.00000 0.00002 -0.00001 0.00000 2.66876 R6 1.84055 0.00000 0.00000 -0.00000 0.00000 1.84055 R7 2.57213 0.00001 0.00002 0.00000 0.00002 2.57215 R8 2.73796 -0.00001 0.00002 -0.00003 -0.00001 2.73795 R9 2.54290 0.00000 -0.00003 0.00002 -0.00001 2.54290 R10 2.45925 0.00000 -0.00001 0.00000 -0.00000 2.45924 R11 2.60402 -0.00001 -0.00001 -0.00001 -0.00002 2.60400 R12 2.50940 0.00000 -0.00000 0.00001 0.00001 2.50940 R13 2.50461 -0.00001 0.00000 -0.00001 -0.00001 2.50460 R14 2.56181 -0.00000 -0.00001 -0.00000 -0.00001 2.56180 R15 2.21002 -0.00000 -0.00001 0.00001 -0.00001 2.21001 R16 2.94474 -0.00000 -0.00005 0.00002 -0.00003 2.94471 R17 2.92149 0.00000 0.00000 0.00001 0.00001 2.92150 R18 2.89030 0.00001 -0.00001 0.00004 0.00003 2.89033 R19 2.88155 0.00001 -0.00000 0.00002 0.00002 2.88157 R20 2.83733 0.00000 -0.00001 0.00002 0.00001 2.83734 R21 2.07088 0.00000 0.00002 -0.00001 0.00001 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00001 -0.00001 0.00000 2.06106 R24 2.63644 0.00001 0.00001 0.00000 0.00002 2.63646 R25 2.63926 -0.00001 -0.00003 0.00001 -0.00002 2.63924 R26 2.06167 -0.00000 -0.00001 0.00001 -0.00000 2.06166 R27 2.06544 -0.00000 0.00001 -0.00001 0.00000 2.06544 R28 2.06389 -0.00000 0.00001 -0.00001 -0.00000 2.06389 R29 2.61737 -0.00001 0.00001 -0.00003 -0.00001 2.61736 R30 2.62887 0.00000 0.00002 -0.00000 0.00001 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00001 -0.00000 0.00000 2.60159 R33 2.76630 0.00001 -0.00000 0.00002 0.00002 2.76632 R34 2.62169 0.00001 -0.00002 0.00003 0.00002 2.62170 R35 2.04610 0.00000 -0.00000 0.00001 0.00000 2.04610 R36 2.62030 -0.00000 -0.00002 0.00000 -0.00001 2.62029 R37 2.04784 0.00000 -0.00001 0.00001 0.00000 2.04784 R38 2.04352 0.00000 0.00001 -0.00001 0.00001 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 -0.00001 0.00001 -0.00000 2.65430 R41 2.65328 0.00001 -0.00002 0.00003 0.00001 2.65329 R42 2.04282 0.00000 0.00001 -0.00000 0.00000 2.04282 R43 2.61423 -0.00000 -0.00000 -0.00001 -0.00001 2.61421 R44 2.05130 0.00000 0.00002 -0.00001 0.00001 2.05130 R45 2.61649 -0.00000 0.00001 -0.00002 -0.00001 2.61649 R46 2.04939 -0.00000 0.00001 -0.00001 -0.00000 2.04939 R47 2.65489 0.00000 -0.00002 0.00002 0.00001 2.65489 R48 2.04989 0.00000 0.00001 0.00000 0.00001 2.04990 R49 2.65256 -0.00000 -0.00001 0.00001 -0.00001 2.65255 R50 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R51 2.68976 -0.00000 0.00003 -0.00003 0.00000 2.68976 A1 1.55796 0.00000 0.00000 0.00000 0.00001 1.55797 A2 1.86443 -0.00000 0.00000 -0.00000 0.00000 1.86443 A3 2.09114 0.00001 0.00000 0.00003 0.00003 2.09117 A4 1.91214 -0.00000 -0.00000 0.00001 0.00001 1.91215 A5 2.26734 -0.00001 -0.00002 -0.00002 -0.00005 2.26730 A6 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78543 0.00001 0.00001 0.00002 0.00002 1.78545 A9 1.86453 0.00000 0.00001 0.00003 0.00004 1.86457 A10 1.89861 0.00000 0.00002 -0.00001 0.00001 1.89862 A11 1.93297 -0.00000 -0.00001 -0.00001 -0.00002 1.93295 A12 1.92263 -0.00000 0.00000 -0.00001 -0.00001 1.92263 A13 1.91537 0.00000 0.00002 -0.00001 0.00001 1.91538 A14 1.92868 0.00000 -0.00005 0.00001 -0.00004 1.92864 A15 1.93831 0.00000 -0.00001 0.00002 0.00001 1.93831 A16 1.95788 -0.00000 0.00000 0.00001 0.00001 1.95789 A17 1.84967 -0.00000 0.00003 -0.00003 -0.00000 1.84967 A18 1.92989 -0.00000 0.00004 -0.00003 0.00001 1.92991 A19 1.90625 0.00000 -0.00003 0.00003 0.00000 1.90625 A20 1.87856 -0.00000 -0.00003 0.00001 -0.00003 1.87853 A21 1.93247 0.00000 0.00001 -0.00001 0.00000 1.93247 A22 1.89977 0.00000 0.00001 0.00002 0.00003 1.89980 A23 1.87577 -0.00000 -0.00003 0.00001 -0.00002 1.87575 A24 1.89804 -0.00000 0.00006 -0.00004 0.00002 1.89806 A25 1.95719 -0.00000 -0.00007 0.00003 -0.00004 1.95715 A26 1.89962 0.00000 0.00002 -0.00001 0.00001 1.89963 A27 2.14030 0.00000 -0.00001 0.00001 -0.00000 2.14029 A28 2.11316 -0.00001 0.00000 -0.00001 -0.00001 2.11315 A29 2.02968 0.00000 0.00001 0.00000 0.00001 2.02970 A30 1.92664 -0.00001 -0.00000 -0.00003 -0.00003 1.92661 A31 1.93250 -0.00000 -0.00001 0.00000 -0.00001 1.93249 A32 1.92708 0.00000 0.00002 -0.00001 0.00001 1.92709 A33 1.89480 0.00000 -0.00002 0.00002 0.00000 1.89480 A34 1.89184 0.00000 0.00001 0.00001 0.00002 1.89186 A35 1.88990 0.00000 -0.00000 0.00001 0.00001 1.88991 A36 1.98690 0.00000 0.00001 0.00000 0.00001 1.98691 A37 2.11144 0.00000 -0.00004 0.00004 -0.00000 2.11143 A38 2.18484 -0.00000 0.00003 -0.00004 -0.00001 2.18484 A39 2.07743 0.00000 0.00001 0.00000 0.00002 2.07744 A40 2.04529 0.00000 0.00000 0.00001 0.00001 2.04530 A41 2.16039 -0.00000 -0.00001 -0.00001 -0.00002 2.16037 A42 2.13354 0.00000 -0.00000 0.00001 0.00001 2.13355 A43 2.05738 -0.00001 0.00001 -0.00003 -0.00003 2.05735 A44 2.09225 0.00000 -0.00001 0.00003 0.00002 2.09227 A45 2.00118 0.00000 -0.00000 0.00001 0.00001 2.00119 A46 2.08205 0.00000 -0.00001 0.00001 0.00000 2.08205 A47 2.19995 -0.00000 0.00002 -0.00003 -0.00001 2.19994 A48 2.04537 0.00000 -0.00000 0.00001 0.00001 2.04539 A49 2.11277 0.00000 -0.00001 0.00002 0.00000 2.11278 A50 2.12504 -0.00000 0.00001 -0.00003 -0.00002 2.12502 A51 2.06624 -0.00000 -0.00000 -0.00001 -0.00001 2.06623 A52 2.12209 0.00000 -0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00001 2.09486 A54 1.93125 -0.00000 0.00000 -0.00002 -0.00001 1.93124 A55 2.13637 0.00000 0.00003 -0.00001 0.00003 2.13639 A56 2.21552 0.00000 -0.00004 0.00002 -0.00001 2.21550 A57 1.92800 -0.00001 -0.00001 -0.00002 -0.00003 1.92798 A58 2.10406 0.00001 0.00002 0.00001 0.00003 2.10409 A59 2.25105 0.00000 -0.00001 0.00000 -0.00001 2.25105 A60 2.06811 -0.00000 -0.00001 -0.00001 -0.00002 2.06809 A61 2.08394 0.00000 -0.00000 0.00002 0.00002 2.08395 A62 2.13114 -0.00000 0.00001 -0.00001 -0.00000 2.13114 A63 2.12124 -0.00000 0.00001 -0.00002 -0.00001 2.12123 A64 2.09216 0.00000 0.00000 -0.00000 0.00000 2.09216 A65 2.06979 0.00000 -0.00001 0.00002 0.00001 2.06979 A66 2.01545 -0.00000 -0.00001 -0.00001 -0.00001 2.01544 A67 2.11548 0.00000 0.00002 -0.00002 -0.00000 2.11548 A68 2.15222 0.00000 -0.00001 0.00002 0.00001 2.15223 A69 2.11162 -0.00000 0.00001 -0.00001 -0.00000 2.11162 A70 2.09762 -0.00000 -0.00001 0.00000 -0.00000 2.09761 A71 2.07395 0.00000 0.00000 0.00000 0.00001 2.07395 A72 2.11130 -0.00000 -0.00000 -0.00001 -0.00002 2.11128 A73 2.07348 -0.00000 -0.00000 0.00000 -0.00000 2.07348 A74 2.09840 0.00000 0.00000 0.00001 0.00002 2.09842 A75 2.09260 -0.00000 0.00002 -0.00002 0.00000 2.09260 A76 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09991 A77 2.09069 -0.00000 -0.00002 0.00001 -0.00001 2.09068 A78 2.09267 0.00000 0.00002 -0.00001 0.00002 2.09268 A79 2.10065 -0.00000 -0.00001 -0.00000 -0.00001 2.10064 A80 2.08987 -0.00000 -0.00002 0.00001 -0.00001 2.08986 A81 2.08840 -0.00000 -0.00004 0.00003 -0.00001 2.08839 A82 2.09709 -0.00000 0.00002 -0.00002 0.00000 2.09709 A83 2.09770 0.00000 0.00002 -0.00001 0.00001 2.09771 A84 3.14210 0.00001 0.00000 0.00007 0.00007 3.14218 A85 3.14208 0.00001 0.00021 -0.00026 -0.00004 3.14204 D1 0.00803 -0.00000 -0.00006 0.00006 0.00000 0.00804 D2 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D3 -0.00652 0.00000 0.00006 -0.00006 0.00000 -0.00652 D4 -3.13647 0.00000 0.00007 -0.00001 0.00006 -3.13641 D5 -2.87953 -0.00000 0.00010 -0.00014 -0.00004 -2.87956 D6 -0.80446 -0.00000 0.00012 -0.00014 -0.00002 -0.80448 D7 1.31848 -0.00000 0.00007 -0.00014 -0.00007 1.31841 D8 3.00431 -0.00001 -0.00013 -0.00005 -0.00018 3.00414 D9 0.01597 -0.00001 -0.00001 -0.00010 -0.00011 0.01587 D10 -1.03743 -0.00000 -0.00008 0.00007 -0.00002 -1.03745 D11 1.04808 0.00000 0.00000 0.00002 0.00003 1.04811 D12 3.10274 0.00000 0.00001 0.00003 0.00004 3.10278 D13 1.91552 -0.00000 -0.00023 0.00013 -0.00010 1.91541 D14 -2.28216 0.00000 -0.00014 0.00009 -0.00005 -2.28221 D15 -0.22750 0.00000 -0.00013 0.00009 -0.00004 -0.22754 D16 -0.02268 0.00000 0.00002 -0.00004 -0.00002 -0.02270 D17 3.12906 0.00000 -0.00006 0.00009 0.00002 3.12909 D18 -2.99073 -0.00000 0.00016 -0.00010 0.00006 -2.99068 D19 0.16101 -0.00000 0.00007 0.00002 0.00010 0.16111 D20 -0.00708 0.00000 0.00004 -0.00005 -0.00001 -0.00709 D21 3.13029 0.00000 -0.00002 0.00003 0.00001 3.13030 D22 0.00190 -0.00000 0.00001 0.00000 0.00001 0.00191 D23 3.13953 -0.00000 -0.00008 0.00004 -0.00003 3.13950 D24 -0.00473 0.00001 -0.00000 0.00021 0.00020 -0.00453 D25 3.12837 0.00000 -0.00001 -0.00001 -0.00001 3.12836 D26 0.01820 0.00000 -0.00002 0.00015 0.00013 0.01833 D27 -3.13411 0.00000 0.00006 0.00002 0.00009 -3.13403 D28 -0.00820 -0.00001 0.00002 -0.00023 -0.00021 -0.00841 D29 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14110 D30 -0.95103 0.00000 0.00013 0.00008 0.00021 -0.95082 D31 1.21852 0.00000 0.00018 0.00005 0.00023 1.21875 D32 -3.01925 0.00000 0.00016 0.00005 0.00020 -3.01905 D33 -3.01041 0.00000 0.00010 0.00007 0.00017 -3.01024 D34 -0.84087 0.00000 0.00015 0.00005 0.00020 -0.84067 D35 1.20455 -0.00000 0.00012 0.00004 0.00017 1.20472 D36 1.14549 0.00000 0.00014 0.00007 0.00021 1.14571 D37 -2.96815 0.00000 0.00019 0.00005 0.00024 -2.96791 D38 -0.92273 -0.00000 0.00016 0.00005 0.00021 -0.92252 D39 1.28117 0.00000 -0.00006 0.00001 -0.00006 1.28111 D40 -0.80539 -0.00000 -0.00012 0.00001 -0.00011 -0.80549 D41 -2.90704 -0.00000 -0.00014 0.00004 -0.00011 -2.90714 D42 -2.96376 0.00000 -0.00004 0.00003 -0.00001 -2.96377 D43 1.23287 -0.00000 -0.00009 0.00004 -0.00006 1.23281 D44 -0.86878 0.00000 -0.00012 0.00006 -0.00006 -0.86883 D45 -0.84439 0.00000 -0.00003 0.00002 -0.00002 -0.84441 D46 -2.93094 -0.00000 -0.00009 0.00002 -0.00007 -2.93101 D47 1.25059 0.00000 -0.00012 0.00005 -0.00007 1.25052 D48 -3.05519 0.00000 0.00004 -0.00010 -0.00006 -3.05525 D49 0.07534 -0.00000 -0.00008 -0.00007 -0.00015 0.07519 D50 1.17364 -0.00000 0.00002 -0.00012 -0.00011 1.17354 D51 -1.97901 -0.00000 -0.00010 -0.00009 -0.00019 -1.97920 D52 -0.95003 0.00000 0.00003 -0.00011 -0.00008 -0.95011 D53 2.18051 0.00000 -0.00009 -0.00007 -0.00017 2.18034 D54 1.11687 0.00000 0.00004 0.00005 0.00008 1.11695 D55 -0.98187 0.00000 0.00006 0.00004 0.00010 -0.98177 D56 -3.07477 -0.00000 0.00006 0.00004 0.00009 -3.07468 D57 -1.06847 -0.00000 0.00001 0.00005 0.00006 -1.06841 D58 3.11598 0.00000 0.00004 0.00004 0.00008 3.11606 D59 1.02308 -0.00000 0.00003 0.00004 0.00007 1.02315 D60 -3.13256 0.00000 0.00004 0.00004 0.00008 -3.13247 D61 1.05189 0.00000 0.00007 0.00003 0.00010 1.05200 D62 -1.04101 -0.00000 0.00007 0.00003 0.00009 -1.04092 D63 1.78007 -0.00000 0.00023 -0.00003 0.00020 1.78026 D64 -1.35702 -0.00000 0.00029 -0.00011 0.00018 -1.35684 D65 -2.32891 0.00000 0.00024 -0.00002 0.00022 -2.32869 D66 0.81719 0.00000 0.00031 -0.00011 0.00020 0.81739 D67 -0.24800 0.00000 0.00021 -0.00000 0.00021 -0.24779 D68 2.89810 0.00000 0.00028 -0.00009 0.00019 2.89829 D69 -0.00020 -0.00000 -0.00010 0.00000 -0.00010 -0.00031 D70 3.12803 -0.00000 -0.00012 0.00002 -0.00010 3.12793 D71 -3.13123 -0.00000 0.00001 -0.00003 -0.00002 -3.13125 D72 -0.00299 -0.00000 -0.00001 -0.00001 -0.00002 -0.00301 D73 -3.13066 0.00000 0.00012 -0.00003 0.00008 -3.13058 D74 0.01691 0.00000 0.00012 -0.00004 0.00008 0.01699 D75 0.00054 0.00000 0.00001 -0.00000 0.00000 0.00054 D76 -3.13507 -0.00000 0.00001 -0.00001 -0.00000 -3.13507 D77 3.13211 0.00000 -0.00002 0.00004 0.00001 3.13212 D78 -0.00729 0.00000 -0.00002 0.00002 0.00000 -0.00729 D79 0.00364 0.00000 -0.00000 0.00002 0.00001 0.00366 D80 -3.13576 -0.00000 0.00000 -0.00000 0.00000 -3.13576 D81 0.00106 0.00000 0.00001 0.00001 0.00002 0.00107 D82 -3.14036 -0.00000 -0.00002 0.00002 -0.00001 -3.14036 D83 3.13655 0.00000 0.00001 0.00001 0.00002 3.13657 D84 -0.00486 0.00000 -0.00003 0.00003 -0.00000 -0.00486 D85 0.00417 -0.00000 -0.00005 0.00004 -0.00000 0.00416 D86 3.13286 -0.00000 -0.00007 -0.00000 -0.00007 3.13279 D87 -3.13315 -0.00000 0.00004 -0.00000 0.00004 -3.13311 D88 -0.00445 0.00000 0.00002 -0.00005 -0.00003 -0.00448 D89 3.13500 -0.00000 -0.00036 -0.00010 -0.00046 3.13454 D90 -0.00699 -0.00000 -0.00038 -0.00008 -0.00046 -0.00745 D91 -0.01105 -0.00000 -0.00045 -0.00005 -0.00051 -0.01156 D92 3.13015 -0.00000 -0.00047 -0.00004 -0.00051 3.12964 D93 3.14122 0.00000 0.00002 -0.00000 0.00001 3.14123 D94 -0.00186 0.00000 0.00002 -0.00001 0.00001 -0.00185 D95 -0.00258 0.00000 0.00001 0.00002 0.00003 -0.00255 D96 3.13753 0.00000 0.00001 0.00001 0.00002 3.13755 D97 3.13972 -0.00000 -0.00002 -0.00001 -0.00003 3.13969 D98 -0.00038 -0.00000 -0.00002 0.00000 -0.00002 -0.00040 D99 -0.00205 -0.00000 0.00002 -0.00002 -0.00001 -0.00206 D100 3.14104 -0.00000 0.00001 -0.00001 -0.00000 3.14104 D101 3.13964 -0.00000 -0.00004 0.00001 -0.00003 3.13961 D102 -0.00248 -0.00000 -0.00006 -0.00001 -0.00007 -0.00254 D103 -0.00156 -0.00000 -0.00002 -0.00001 -0.00003 -0.00160 D104 3.13950 -0.00000 -0.00004 -0.00003 -0.00007 3.13944 D105 -3.13936 0.00000 0.00003 -0.00001 0.00003 -3.13933 D106 0.00219 0.00000 0.00003 -0.00001 0.00003 0.00222 D107 0.00185 0.00000 0.00002 0.00001 0.00003 0.00188 D108 -3.13978 0.00000 0.00001 0.00001 0.00003 -3.13976 D109 0.00018 0.00000 0.00002 -0.00000 0.00001 0.00020 D110 -3.14136 0.00000 0.00000 -0.00001 -0.00000 -3.14136 D111 -3.14089 0.00000 0.00003 0.00002 0.00005 -3.14084 D112 0.00075 0.00000 0.00002 0.00002 0.00003 0.00078 D113 -0.00075 -0.00000 -0.00000 -0.00000 -0.00001 -0.00076 D114 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14070 D115 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D116 -0.00083 -0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D117 0.00094 -0.00000 -0.00000 0.00001 0.00001 0.00095 D118 -3.14059 -0.00000 -0.00001 0.00002 0.00000 -3.14059 D119 -3.14070 -0.00000 0.00001 0.00002 0.00003 -3.14067 D120 0.00095 -0.00000 0.00000 0.00002 0.00002 0.00097 D121 -0.00066 0.00000 -0.00000 -0.00001 -0.00001 -0.00067 D122 3.14088 0.00000 0.00001 -0.00001 -0.00001 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00060 0.00000 0.00001 -0.00001 0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001647 0.000006 NO RMS Displacement 0.000382 0.000004 NO Predicted change in Energy=-1.134481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761925 -1.456084 2.590351 2 9 0 -3.561429 -1.047022 1.719268 3 9 0 -6.948067 -0.992519 -1.521122 4 8 0 -0.807848 0.398032 -1.194984 5 7 0 -2.256658 1.996822 0.866778 6 7 0 1.600791 -1.023359 0.196128 7 7 0 -2.030324 2.790726 -0.215415 8 7 0 -3.938169 3.410146 0.845834 9 7 0 8.794231 0.587740 -1.735482 10 6 0 -1.523856 -0.145888 -0.105980 11 6 0 -0.842241 -1.501089 0.250458 12 6 0 -1.428007 0.829416 1.089715 13 6 0 -2.985951 -0.386836 -0.484902 14 6 0 -0.760104 -2.410883 -0.970496 15 6 0 0.517351 -1.309214 0.857962 16 6 0 -3.939275 -0.824123 0.435103 17 6 0 -3.439509 -0.163217 -1.786762 18 6 0 2.690194 -0.895086 1.030138 19 6 0 -5.271876 -1.034887 0.121882 20 6 0 -4.766239 -0.362042 -2.154912 21 6 0 -3.399972 2.371747 1.469287 22 6 0 2.418131 -1.093365 2.365046 23 6 0 -5.660660 -0.795919 -1.188259 24 6 0 3.998417 -0.576516 0.455688 25 6 0 -3.068159 3.618045 -0.172812 26 6 0 5.138346 -0.426766 1.262553 27 6 0 4.131878 -0.414494 -0.932594 28 6 0 6.369671 -0.127912 0.707330 29 6 0 5.358854 -0.115642 -1.500303 30 6 0 6.490964 0.030148 -0.683380 31 6 0 7.755468 0.336466 -1.260576 32 1 0 -1.480896 -1.970059 1.007496 33 1 0 -0.388070 1.149963 1.199477 34 1 0 -1.755029 0.369053 2.022815 35 1 0 -0.120241 -1.965716 -1.733813 36 1 0 -1.752242 -2.573069 -1.399416 37 1 0 -0.343150 -3.381905 -0.694660 38 1 0 -1.067570 1.334222 -1.263735 39 1 0 -2.718274 0.171423 -2.524693 40 1 0 -5.975924 -1.370100 0.873081 41 1 0 -5.106454 -0.186270 -3.168667 42 1 0 -3.783758 1.870493 2.347266 43 1 0 3.092303 -1.056874 3.208901 44 1 0 -3.188738 4.403568 -0.905618 45 1 0 5.064283 -0.544439 2.339114 46 1 0 3.253609 -0.527652 -1.558658 47 1 0 7.243011 -0.014866 1.340733 48 1 0 5.450864 0.006623 -2.574384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429165 0.000000 3 F 8.750033 4.687474 0.000000 4 O 4.497854 4.261837 6.304148 0.000000 5 N 4.899501 3.419672 6.053721 2.984299 0.000000 6 N 2.573568 5.382289 8.719683 3.123634 4.944814 7 N 5.805547 4.562411 6.340505 2.859893 1.361122 8 N 6.986731 4.557540 5.834846 4.799654 2.196680 9 N 9.349224 12.933293 15.822866 9.619150 11.440254 10 C 3.769828 2.880152 5.669345 1.412249 2.464643 11 C 2.837335 3.123709 6.377950 2.386869 3.823062 12 C 3.503030 2.910128 6.372361 2.406354 1.448862 13 C 4.964579 2.371790 4.139923 2.421645 2.835618 14 C 3.988464 4.116111 6.372270 2.818276 5.004310 15 C 1.755722 4.176966 7.841734 2.980843 4.315679 16 C 5.210158 1.357030 3.592771 3.735864 3.312895 17 C 6.203440 3.617765 3.615008 2.755148 3.620246 18 C 2.543070 6.291326 9.970682 4.342767 5.732466 19 C 6.532802 2.340389 2.347524 4.869799 4.340238 20 C 7.367160 4.114612 2.357872 4.143433 4.581794 21 C 5.764587 3.431697 5.731476 4.208681 1.345642 22 C 1.710364 6.014509 10.140914 5.030409 5.800666 23 C 7.480863 3.594933 1.344196 4.997535 4.858993 24 C 3.975589 7.679146 11.131322 5.174422 6.776211 25 C 6.931911 5.058273 6.174862 4.064766 2.089891 26 C 4.687814 8.733807 12.415727 6.486678 7.792079 27 C 4.985242 8.162073 11.110610 5.012977 7.061557 28 C 6.062724 10.024746 13.530546 7.443936 8.885577 29 C 6.297777 9.529142 12.338137 6.195586 8.249945 30 C 6.763734 10.391517 13.503896 7.325963 9.098994 31 C 8.182452 11.784127 14.765771 8.563788 10.369430 32 H 2.792821 2.384792 6.102413 3.303296 4.044472 33 H 3.169937 3.894500 7.417914 2.544614 2.078336 34 H 3.160424 2.315273 6.432807 3.354433 2.058564 35 H 4.442560 4.960800 6.900112 2.520009 5.198948 36 H 4.846332 3.915120 5.432269 3.124279 5.125815 37 H 3.965006 4.651456 7.072279 3.841119 5.918641 38 H 5.097729 4.559381 6.329314 0.973978 2.528251 39 H 6.397205 4.495188 4.500340 2.338633 3.879077 40 H 6.953777 2.578798 2.611482 5.840564 5.016886 41 H 8.319651 5.198068 2.599227 4.766010 5.401115 42 H 5.638124 2.992609 5.759697 4.855071 2.130690 43 H 2.443898 6.818450 11.098932 6.059879 6.589537 44 H 7.884483 6.061176 6.605237 4.668693 3.130908 45 H 4.405054 8.662546 12.625321 6.918094 7.888090 46 H 4.927956 7.580190 10.212330 4.181457 6.528304 47 H 6.755970 10.860228 14.509745 8.450839 9.721895 48 H 7.127422 10.038278 12.483634 6.420858 8.672276 6 7 8 9 10 6 N 0.000000 7 N 5.282198 0.000000 8 N 7.124476 2.269317 0.000000 9 N 7.620520 11.150549 13.294479 0.000000 10 C 3.259547 2.981978 4.402299 10.471695 0.000000 11 C 2.489897 4.477528 5.836049 10.058268 1.558273 12 C 3.661269 2.431643 3.608401 10.608218 1.545992 13 C 4.680509 3.329076 4.134568 11.886397 1.529496 14 C 2.976585 5.407435 6.876302 10.043020 2.541832 15 C 1.301376 4.944927 6.490313 8.878689 2.539496 16 C 5.548796 4.139372 4.254143 12.994113 2.566519 17 C 5.484188 3.630526 4.466335 12.256873 2.548540 18 C 1.377979 6.117182 7.905959 6.863431 4.428350 19 C 6.873078 5.025609 4.696935 14.280689 3.858743 20 C 6.819370 4.602914 4.890764 13.600160 3.841600 21 C 6.176999 2.211267 1.325376 12.733884 3.512800 22 C 2.318869 6.444665 7.936761 7.764992 4.747941 23 C 7.395738 5.195170 4.979508 14.531271 4.325161 24 C 2.452682 6.937898 8.890168 5.399681 5.567442 25 C 6.593773 1.327920 1.355647 12.342649 4.068972 26 C 3.742656 7.995404 9.862995 4.835590 6.807107 27 C 2.837451 6.982874 9.105841 4.835973 5.722130 28 C 4.879074 8.940348 10.899018 3.515392 7.935336 29 C 4.221950 8.043499 10.216172 3.514523 7.022588 30 C 5.079095 8.969512 11.069314 2.592848 8.037520 31 C 6.469247 10.142854 12.272962 1.169488 9.363312 32 H 3.324358 4.945954 5.917004 10.938213 2.137586 33 H 3.112171 2.718644 4.223351 9.656331 2.161818 34 H 4.066586 3.309073 3.924237 11.200870 2.202356 35 H 2.752210 5.345811 7.080328 9.272969 2.816336 36 H 4.023704 5.499954 6.754131 11.015069 2.759773 37 H 3.183575 6.416979 7.837681 10.016642 3.494627 38 H 3.848316 2.036486 4.123115 9.901257 1.933732 39 H 5.242585 3.559043 4.830933 11.547032 2.716154 40 H 7.614795 5.836528 5.196532 15.125978 4.719975 41 H 7.550478 5.200652 5.515008 13.995791 4.713459 42 H 6.480366 3.238625 2.156078 13.286086 3.897610 43 H 3.361924 7.264385 8.658285 7.724226 5.755628 44 H 7.321542 2.102275 2.148515 12.603205 4.910072 45 H 4.100918 8.245144 9.945490 5.638854 7.038530 46 H 2.461057 6.382467 8.544560 5.654543 5.008012 47 H 5.844811 9.812630 11.704462 3.497501 8.886400 48 H 4.853829 8.323709 10.556315 3.495648 7.400202 11 12 13 14 15 11 C 0.000000 12 C 2.545334 0.000000 13 C 2.525432 2.527030 0.000000 14 C 1.524861 3.897449 3.047452 0.000000 15 C 1.501455 2.900322 3.863572 2.487735 0.000000 16 C 3.175530 3.077203 1.395154 3.821079 4.502848 17 C 3.561736 3.647682 1.396625 3.591309 4.895367 18 C 3.667866 4.465091 5.896803 4.266701 2.218647 19 C 4.455956 4.380372 2.452267 4.841771 5.842279 20 C 4.741412 4.805306 2.441101 4.652925 6.155556 21 C 4.798582 2.532095 3.405885 5.982892 5.410048 22 C 3.907396 4.485124 6.150243 4.791959 2.435335 23 C 5.077828 5.074075 2.795735 5.164396 6.528271 24 C 4.932436 5.641340 7.049970 5.295510 3.580012 25 C 5.598160 3.472826 4.017864 6.504721 6.180312 26 C 6.160027 6.687664 8.310198 6.611727 4.721864 27 C 5.227061 6.045608 7.131948 5.283796 4.131758 28 C 7.355680 7.865524 9.434835 7.672076 5.972253 29 C 6.590767 7.325490 8.410728 6.556712 5.515992 30 C 7.549348 8.154312 9.488161 7.656309 6.312977 31 C 8.920787 9.492264 10.793651 8.952488 7.719248 32 H 1.095864 2.801182 2.645569 2.150888 2.109993 33 H 2.852189 1.093740 3.456569 4.186504 2.642721 34 H 2.733470 1.090666 2.893990 4.204501 3.055679 35 H 2.162058 4.182741 3.502132 1.090986 2.748602 36 H 2.167794 4.228216 2.671702 1.092984 3.441531 37 H 2.163287 4.700653 3.999854 1.092163 2.728946 38 H 3.222195 2.433818 2.692360 3.769129 3.741835 39 H 3.744097 3.893801 2.131678 3.594199 4.909573 40 H 5.172960 5.056516 3.427953 5.629101 6.493578 41 H 5.621626 5.718078 3.426275 5.354589 7.007277 42 H 4.941324 2.866154 3.708531 6.203242 5.552307 43 H 4.942707 5.336876 7.144110 5.843093 3.495850 44 H 6.458137 4.456017 4.813117 7.234585 7.034287 45 H 6.337562 6.752652 8.532653 6.954179 4.842859 46 H 4.582190 5.547345 6.332842 4.472402 3.733362 47 H 8.292699 8.715640 10.397258 8.667902 6.866069 48 H 7.060885 7.837185 8.700608 6.855137 6.152395 16 17 18 19 20 16 C 0.000000 17 C 2.371339 0.000000 18 C 6.656498 6.785560 0.000000 19 C 1.385047 2.785732 8.014926 0.000000 20 C 2.757819 1.391143 8.125705 2.427381 0.000000 21 C 3.402054 4.126678 6.924968 4.113962 4.740792 22 C 6.649344 7.239795 1.376703 8.010706 8.519391 23 C 2.366277 2.385798 8.641059 1.387346 1.386599 24 C 7.941579 7.779597 1.463874 9.287619 9.147700 25 C 4.567412 4.128036 7.414450 5.156839 4.759546 26 C 9.123912 9.107544 2.503355 10.490170 10.477789 27 C 8.196457 7.623558 2.482285 9.483006 8.981832 28 C 10.336014 10.121351 3.772441 11.691491 11.500249 29 C 9.523809 8.803153 3.759309 10.793003 10.149223 30 C 10.524765 9.993455 4.270604 11.838377 11.359747 31 C 11.873891 11.218469 5.693952 13.172072 12.573022 32 H 2.772080 3.861181 4.307444 4.003797 4.835289 33 H 4.134288 4.466917 3.699542 5.457687 5.718955 34 H 2.952190 4.199245 4.726887 4.237075 5.201469 35 H 4.537890 3.777478 4.084633 5.554222 4.932990 36 H 3.347743 2.967203 5.334192 4.131365 3.813607 37 H 4.555297 4.597834 4.284901 5.519744 5.551183 38 H 3.973813 2.853414 4.934821 5.020836 4.165532 39 H 3.352960 1.084760 6.559405 3.870455 2.148367 40 H 2.153568 3.868428 8.680548 1.082752 3.412954 41 H 3.841396 2.165387 8.883700 3.402239 1.083671 42 H 3.307795 4.620030 7.162075 3.950704 5.120457 43 H 7.562488 8.271629 2.221458 8.915698 9.539914 44 H 5.448816 4.657771 8.147683 5.913714 5.173034 45 H 9.206929 9.459527 2.733618 10.582667 10.810583 46 H 7.469977 6.706912 2.674754 8.704332 8.043687 47 H 11.248048 11.131912 4.647515 12.615405 12.512480 48 H 9.895547 8.926808 4.628926 11.105482 10.232353 21 22 23 24 25 21 C 0.000000 22 C 6.830791 0.000000 23 C 4.712470 8.830704 0.000000 24 C 8.028437 2.531815 9.800432 0.000000 25 C 2.088025 7.664039 5.218743 8.241714 0.000000 26 C 8.987618 3.009886 11.079769 1.404598 9.261074 27 C 8.382180 3.777860 9.803299 1.404062 8.287290 28 C 10.113100 4.392584 12.197064 2.426400 10.192128 29 C 9.577192 4.954263 11.044901 2.426746 9.312207 30 C 10.389788 5.209910 12.190130 2.806833 10.223039 31 C 11.663548 6.608836 13.464027 4.230193 11.362345 32 H 4.769422 4.220657 4.865221 5.680609 5.927852 33 H 3.261458 3.777014 6.106387 4.772339 3.893261 34 H 2.650097 4.435206 5.188652 6.037559 4.135340 35 H 6.311107 4.899487 5.688787 4.866943 6.504255 36 H 5.949427 5.809708 4.298672 6.363781 6.447177 37 H 6.865227 4.714222 5.933539 5.295537 7.529761 38 H 3.739782 5.586711 5.063563 5.680806 3.226192 39 H 4.610641 7.203603 3.373343 7.386205 4.187238 40 H 4.581748 8.530106 2.162914 10.014563 5.867758 41 H 5.564724 9.384252 2.144955 9.807493 5.253818 42 H 1.081385 6.873733 4.809621 8.374256 3.149097 43 H 7.545286 1.080709 9.798851 2.938022 8.440506 44 H 3.132585 8.505910 5.764109 8.849271 1.081014 45 H 8.994685 2.702612 11.292919 2.164346 9.474843 46 H 7.864166 4.051359 8.925993 2.148189 7.685839 47 H 10.908049 5.048945 13.172342 3.409714 11.036716 48 H 10.014109 5.899611 11.226370 3.410423 9.559480 26 27 28 29 30 26 C 0.000000 27 C 2.414912 0.000000 28 C 1.383383 2.789121 0.000000 29 C 2.789049 1.384585 2.428074 0.000000 30 C 2.413505 2.413525 1.404909 1.403671 0.000000 31 C 3.714570 3.715093 2.451272 2.450639 1.423360 32 H 6.801557 6.138971 8.069387 7.517319 8.391094 33 H 5.747288 5.236715 6.895087 6.474388 7.219436 34 H 6.980683 6.633556 8.245497 7.953277 8.685318 35 H 6.244943 4.596604 7.173260 5.787727 6.985336 36 H 7.692392 6.284922 8.739716 7.524414 8.674094 37 H 6.527659 5.374758 7.590521 6.620452 7.638544 38 H 6.927958 5.495628 7.831697 6.592192 7.692130 39 H 8.742285 7.057100 9.650198 8.146888 9.392575 40 H 11.161029 10.312192 12.409038 11.648339 12.641462 41 H 11.164653 9.507834 12.113142 10.597693 11.862698 42 H 9.276742 8.867691 10.477363 10.116119 10.869297 43 H 2.893372 4.318027 4.226343 5.310346 5.280376 44 H 9.867797 8.763896 10.700425 9.687014 10.624163 45 H 1.085502 3.404458 2.130787 3.874501 3.391318 46 H 3.394355 1.084490 3.873543 2.145976 3.399665 47 H 2.146017 3.873870 1.084759 3.410527 2.159777 48 H 3.873962 2.147681 3.410564 1.084926 2.158300 31 32 33 34 35 31 C 0.000000 32 H 9.786451 0.000000 33 H 8.545809 3.311444 0.000000 34 H 10.061375 2.564657 1.776593 0.000000 35 H 8.218929 3.060420 4.287584 4.715498 0.000000 36 H 9.943903 2.496092 4.740905 4.513065 1.773168 37 H 8.929398 2.486988 4.911986 4.842288 1.770627 38 H 8.879275 4.030831 2.561852 3.493645 3.465255 39 H 10.551043 4.312007 4.500759 4.652604 3.455811 40 H 14.000571 4.536881 6.138515 4.707706 6.437365 41 H 13.013190 5.810931 6.567295 6.204186 5.485213 42 H 12.187022 4.674184 3.656129 2.544668 6.692762 43 H 6.607778 5.156961 4.584857 5.190057 5.964634 44 H 11.680880 6.870215 4.781330 5.187346 7.118242 45 H 4.579982 6.829712 5.822192 6.887491 6.744483 46 H 4.593723 5.575053 4.866572 6.222337 3.671726 47 H 2.674482 8.946529 7.720763 9.032018 8.214386 48 H 2.673217 8.049001 7.045736 8.555143 5.969413 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969145 4.805256 0.000000 39 H 3.119568 4.649342 2.380533 0.000000 40 H 4.944782 6.183309 5.997606 4.953124 0.000000 41 H 4.480826 6.246749 4.717335 2.499210 4.300367 42 H 6.157104 6.977018 4.550229 5.268593 4.180940 43 H 6.856023 5.696130 6.559448 8.255036 9.369467 44 H 7.140086 8.291892 3.748132 4.555633 6.653377 45 H 8.034734 6.818748 7.355917 9.205285 11.167683 46 H 5.409957 4.672251 4.714461 6.089771 9.581615 47 H 9.745122 8.545737 8.813005 10.686600 13.296451 48 H 7.740807 6.970372 6.780140 8.170951 12.014652 41 42 43 44 45 41 H 0.000000 42 H 6.033682 0.000000 43 H 10.423577 7.522773 0.000000 44 H 5.464946 4.165545 9.284244 0.000000 45 H 11.571855 9.171685 2.215361 10.154970 0.000000 46 H 8.520524 8.398326 4.799554 8.139240 4.297842 47 H 13.148132 11.231978 4.669498 11.549461 2.454397 48 H 10.575790 10.628964 6.335631 9.836698 4.959392 46 47 48 46 H 0.000000 47 H 4.958301 0.000000 48 H 2.478927 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935789 0.0605620 0.0594169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9040713187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000002 -0.000020 0.000038 Rot= 1.000000 -0.000015 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2629 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 6 cycles NFock= 6 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 -0.000003409 -0.000001389 -0.000004508 2 9 -0.000000557 -0.000003017 -0.000001218 3 9 0.000008644 0.000002707 0.000000939 4 8 -0.000000072 -0.000002037 0.000007222 5 7 0.000009200 -0.000008497 -0.000004462 6 7 0.000004530 0.000002205 -0.000005426 7 7 -0.000003937 -0.000006423 0.000001554 8 7 -0.000005563 -0.000010286 -0.000003225 9 7 0.000004081 -0.000000526 0.000000568 10 6 0.000006689 0.000002799 -0.000007048 11 6 -0.000002138 -0.000001590 -0.000002848 12 6 -0.000004299 0.000003695 0.000004714 13 6 -0.000002015 0.000000369 -0.000001983 14 6 0.000000443 -0.000001589 -0.000007075 15 6 -0.000001812 -0.000005475 0.000007244 16 6 -0.000006047 -0.000002056 -0.000001972 17 6 -0.000001611 0.000001838 -0.000002194 18 6 -0.000007291 -0.000001433 -0.000001847 19 6 0.000009441 -0.000000158 0.000003780 20 6 0.000001785 0.000003625 0.000000596 21 6 -0.000002521 0.000007217 0.000009615 22 6 0.000005776 -0.000004532 -0.000001283 23 6 -0.000012621 0.000001234 -0.000009985 24 6 0.000003388 0.000000905 0.000002267 25 6 0.000001279 0.000010180 0.000017964 26 6 -0.000001056 -0.000001826 0.000001778 27 6 0.000000399 0.000002092 -0.000004315 28 6 0.000002480 -0.000001365 0.000004086 29 6 -0.000000844 0.000001849 0.000000436 30 6 0.000001323 -0.000001638 -0.000002042 31 6 -0.000006678 0.000009965 0.000005650 32 1 0.000001009 0.000000405 -0.000004321 33 1 0.000000987 -0.000002558 0.000002770 34 1 0.000000143 -0.000003435 -0.000000826 35 1 0.000001167 0.000003633 -0.000002348 36 1 0.000000792 0.000002802 -0.000003635 37 1 -0.000000171 0.000001917 -0.000004491 38 1 -0.000001279 0.000002269 0.000002330 39 1 0.000001145 0.000003814 0.000000890 40 1 -0.000002268 -0.000001972 -0.000004230 41 1 0.000000374 0.000004472 -0.000001394 42 1 0.000001232 -0.000004202 0.000001873 43 1 -0.000000821 -0.000006148 -0.000001304 44 1 0.000000794 0.000000051 0.000006253 45 1 -0.000000623 -0.000003163 -0.000001182 46 1 0.000000347 0.000002702 0.000001046 47 1 -0.000000487 -0.000001807 0.000000583 48 1 0.000000670 0.000004377 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017964 RMS 0.000004320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008957 RMS 0.000001770 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.37D-09 DEPred=-1.13D-08 R= 7.38D-01 Trust test= 7.38D-01 RLast= 1.45D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00236 0.00470 0.00495 0.00709 Eigenvalues --- 0.00917 0.01012 0.01288 0.01483 0.01578 Eigenvalues --- 0.01727 0.01792 0.01824 0.01973 0.02032 Eigenvalues --- 0.02042 0.02115 0.02119 0.02127 0.02145 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02228 0.02239 0.02255 0.02260 0.02272 Eigenvalues --- 0.02353 0.02459 0.02482 0.02676 0.02833 Eigenvalues --- 0.03396 0.03916 0.04935 0.05025 0.05393 Eigenvalues --- 0.05623 0.05664 0.05760 0.05828 0.06030 Eigenvalues --- 0.06699 0.07489 0.08322 0.09272 0.12699 Eigenvalues --- 0.14710 0.15572 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16031 0.16062 0.16130 0.16160 0.17037 Eigenvalues --- 0.17526 0.19007 0.19287 0.21470 0.22039 Eigenvalues --- 0.22502 0.22637 0.22991 0.23347 0.23958 Eigenvalues --- 0.24241 0.24307 0.24526 0.24894 0.24987 Eigenvalues --- 0.25043 0.25135 0.25584 0.26163 0.26268 Eigenvalues --- 0.27643 0.28002 0.29048 0.29407 0.29602 Eigenvalues --- 0.30569 0.32304 0.32968 0.33562 0.34358 Eigenvalues --- 0.34398 0.34524 0.34602 0.34864 0.35278 Eigenvalues --- 0.35315 0.35382 0.35400 0.35455 0.35528 Eigenvalues --- 0.35620 0.35694 0.35826 0.35924 0.36236 Eigenvalues --- 0.36763 0.39338 0.41450 0.41984 0.42240 Eigenvalues --- 0.42873 0.43171 0.44883 0.45038 0.45959 Eigenvalues --- 0.46170 0.46646 0.46790 0.47061 0.47515 Eigenvalues --- 0.47756 0.48171 0.48540 0.50691 0.51213 Eigenvalues --- 0.52138 0.52844 0.54445 0.55816 0.59967 Eigenvalues --- 0.61975 0.65134 1.22469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.80122869D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14696 -0.14696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023221 RMS(Int)= 0.00000001 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 3.31783 -0.00000 -0.00001 -0.00001 -0.00002 3.31782 R2 3.23212 0.00000 0.00001 0.00001 0.00002 3.23214 R3 2.56442 0.00000 -0.00000 0.00000 0.00000 2.56442 R4 2.54016 -0.00001 -0.00000 -0.00002 -0.00002 2.54014 R5 2.66876 -0.00001 0.00000 -0.00001 -0.00001 2.66875 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57215 -0.00000 0.00000 -0.00001 -0.00000 2.57214 R8 2.73795 -0.00000 -0.00000 -0.00001 -0.00002 2.73794 R9 2.54290 0.00001 -0.00000 0.00001 0.00001 2.54290 R10 2.45924 0.00000 -0.00000 0.00001 0.00001 2.45925 R11 2.60400 -0.00000 -0.00000 -0.00001 -0.00001 2.60399 R12 2.50940 0.00000 0.00000 0.00001 0.00001 2.50941 R13 2.50460 -0.00000 -0.00000 -0.00000 -0.00001 2.50459 R14 2.56180 -0.00000 -0.00000 -0.00001 -0.00001 2.56179 R15 2.21001 0.00000 -0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 -0.00000 0.00000 -0.00000 2.94471 R17 2.92150 0.00000 0.00000 0.00000 0.00001 2.92151 R18 2.89033 0.00001 0.00000 0.00001 0.00001 2.89034 R19 2.88157 0.00000 0.00000 0.00000 0.00001 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00001 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00001 2.63647 R25 2.63924 0.00000 -0.00000 -0.00000 -0.00000 2.63923 R26 2.06166 0.00000 -0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61736 -0.00000 -0.00000 -0.00001 -0.00001 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00001 0.00001 2.76633 R34 2.62170 0.00000 0.00000 0.00001 0.00001 2.62172 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 -0.00000 0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 -0.00000 -0.00000 -0.00000 2.65430 R41 2.65329 0.00000 0.00000 0.00000 0.00001 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 0.00000 2.04282 R43 2.61421 0.00000 -0.00000 0.00000 -0.00000 2.61421 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68976 A1 1.55797 -0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86443 -0.00000 0.00000 -0.00001 -0.00001 1.86442 A3 2.09117 0.00001 0.00000 0.00002 0.00002 2.09119 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26730 -0.00000 -0.00001 -0.00001 -0.00002 2.26728 A6 1.95070 -0.00000 -0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 -0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 0.00000 0.00001 1.78546 A9 1.86457 -0.00000 0.00001 0.00000 0.00001 1.86458 A10 1.89862 -0.00000 0.00000 -0.00001 -0.00001 1.89861 A11 1.93295 0.00000 -0.00000 -0.00000 -0.00001 1.93295 A12 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A13 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91538 A14 1.92864 0.00000 -0.00001 0.00001 0.00001 1.92865 A15 1.93831 0.00000 0.00000 0.00000 0.00001 1.93832 A16 1.95789 0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84967 -0.00000 -0.00000 -0.00001 -0.00001 1.84966 A18 1.92991 -0.00000 0.00000 -0.00001 -0.00001 1.92990 A19 1.90625 0.00000 0.00000 0.00001 0.00001 1.90626 A20 1.87853 0.00000 -0.00000 0.00001 0.00000 1.87854 A21 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A22 1.89980 0.00000 0.00000 0.00001 0.00002 1.89982 A23 1.87575 -0.00000 -0.00000 0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00001 -0.00001 1.89805 A25 1.95715 -0.00000 -0.00001 0.00001 -0.00000 1.95715 A26 1.89963 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14029 0.00000 -0.00000 0.00001 0.00001 2.14030 A28 2.11315 -0.00000 -0.00000 -0.00001 -0.00001 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 0.00000 2.02970 A30 1.92661 -0.00000 -0.00000 -0.00001 -0.00002 1.92659 A31 1.93249 -0.00000 -0.00000 0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00001 -0.00000 1.92709 A33 1.89480 0.00000 0.00000 0.00001 0.00001 1.89481 A34 1.89186 0.00000 0.00000 0.00000 0.00001 1.89187 A35 1.88991 0.00000 0.00000 0.00001 0.00001 1.88992 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11143 0.00000 -0.00000 0.00002 0.00002 2.11146 A38 2.18484 -0.00000 -0.00000 -0.00003 -0.00003 2.18481 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16037 -0.00000 -0.00000 -0.00000 -0.00001 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 -0.00000 -0.00000 -0.00001 -0.00001 2.05734 A44 2.09227 0.00000 0.00000 0.00001 0.00001 2.09228 A45 2.00119 0.00000 0.00000 0.00000 0.00001 2.00119 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19994 -0.00000 -0.00000 -0.00001 -0.00001 2.19993 A48 2.04539 0.00000 0.00000 0.00001 0.00001 2.04539 A49 2.11278 0.00000 0.00000 0.00001 0.00001 2.11279 A50 2.12502 -0.00000 -0.00000 -0.00002 -0.00002 2.12500 A51 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001348 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-3.937045D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761943 -1.455921 2.590357 2 9 0 -3.561524 -1.046889 1.719243 3 9 0 -6.947988 -0.992519 -1.521318 4 8 0 -0.807839 0.398192 -1.194905 5 7 0 -2.256794 1.996793 0.866926 6 7 0 1.600816 -1.023285 0.196123 7 7 0 -2.030598 2.790760 -0.215249 8 7 0 -3.938464 3.409929 0.846101 9 7 0 8.794351 0.587243 -1.735595 10 6 0 -1.523849 -0.145806 -0.105951 11 6 0 -0.842208 -1.501005 0.250439 12 6 0 -1.428047 0.829452 1.089789 13 6 0 -2.985933 -0.386778 -0.484927 14 6 0 -0.760016 -2.410749 -0.970554 15 6 0 0.517375 -1.309121 0.857970 16 6 0 -3.939304 -0.824036 0.435049 17 6 0 -3.439424 -0.163215 -1.786818 18 6 0 2.690221 -0.895013 1.030123 19 6 0 -5.271882 -1.034812 0.121764 20 6 0 -4.766134 -0.362058 -2.155032 21 6 0 -3.400105 2.371600 1.469524 22 6 0 2.418175 -1.093296 2.365034 23 6 0 -5.660607 -0.795897 -1.188411 24 6 0 3.998457 -0.576502 0.455660 25 6 0 -3.068488 3.618008 -0.172533 26 6 0 5.138331 -0.426471 1.262548 27 6 0 4.131979 -0.414839 -0.932661 28 6 0 6.369671 -0.127704 0.707311 29 6 0 5.358970 -0.116075 -1.500381 30 6 0 6.491029 0.029992 -0.683437 31 6 0 7.755546 0.336228 -1.260643 32 1 0 -1.480867 -1.970011 1.007449 33 1 0 -0.388125 1.150061 1.199544 34 1 0 -1.755013 0.369020 2.022873 35 1 0 -0.120124 -1.965530 -1.733815 36 1 0 -1.752135 -2.572924 -1.399518 37 1 0 -0.343059 -3.381775 -0.694740 38 1 0 -1.067668 1.334352 -1.263661 39 1 0 -2.718141 0.171400 -2.524714 40 1 0 -5.975983 -1.370001 0.872926 41 1 0 -5.106295 -0.186333 -3.168815 42 1 0 -3.783797 1.870261 2.347495 43 1 0 3.092365 -1.056872 3.208877 44 1 0 -3.189182 4.403537 -0.905315 45 1 0 5.064207 -0.543835 2.339137 46 1 0 3.253744 -0.528210 -1.558733 47 1 0 7.242973 -0.014434 1.340728 48 1 0 5.451036 0.005910 -2.574489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429279 0.000000 3 F 8.750065 4.687465 0.000000 4 O 4.497795 4.261843 6.304130 0.000000 5 N 4.899410 3.419469 6.053677 2.984316 0.000000 6 N 2.573565 5.382398 8.719668 3.123648 4.944897 7 N 5.805515 4.562186 6.340326 2.859938 1.361120 8 N 6.986612 4.557159 5.834677 4.799696 2.196680 9 N 9.349222 12.933443 15.822857 9.619258 11.440618 10 C 3.769790 2.880175 5.669345 1.412241 2.464636 11 C 2.837348 3.123826 6.377949 2.386871 3.823049 12 C 3.502954 2.910085 6.372379 2.406340 1.448853 13 C 4.964576 2.371796 4.139916 2.421641 2.835589 14 C 3.988500 4.116257 6.372262 2.818293 5.004309 15 C 1.755712 4.177077 7.841740 2.980840 4.315687 16 C 5.210216 1.357031 3.592762 3.735862 3.312768 17 C 6.203405 3.617769 3.615005 2.755137 3.620305 18 C 2.543070 6.291444 9.970679 4.342759 5.732550 19 C 6.532865 2.340387 2.347517 4.869785 4.340122 20 C 7.367149 4.114618 2.357872 4.143420 4.581834 21 C 5.764445 3.431397 5.731484 4.208725 1.345647 22 C 1.710372 6.014649 10.140952 5.030395 5.800717 23 C 7.480900 3.594940 1.344187 4.997525 4.858958 24 C 3.975592 7.679272 11.131315 5.174444 6.776367 25 C 6.931848 5.057980 6.174682 4.064848 2.089895 26 C 4.687816 8.733898 12.415693 6.486608 7.792086 27 C 4.985243 8.162235 11.110622 5.013142 7.061934 28 C 6.062725 10.024847 13.530512 7.443900 8.885655 29 C 6.297775 9.529302 12.338144 6.195750 8.250346 30 C 6.763733 10.391649 13.503879 7.326025 9.099249 31 C 8.182449 11.784261 14.765752 8.563861 10.369714 32 H 2.792863 2.384940 6.102423 3.303289 4.044421 33 H 3.169883 3.894501 7.417920 2.544573 2.078343 34 H 3.160303 2.315269 6.432889 3.354413 2.058554 35 H 4.442544 4.960922 6.900119 2.520031 5.198963 36 H 4.846379 3.915271 5.432256 3.124275 5.125795 37 H 3.965073 4.651615 7.072260 3.841138 5.918630 38 H 5.097700 4.559314 6.329208 0.973978 2.528289 39 H 6.397117 4.495186 4.500346 2.338606 3.879191 40 H 6.953890 2.578810 2.611454 5.840560 5.016742 41 H 8.319623 5.198075 2.599234 4.765995 5.401194 42 H 5.637927 2.992303 5.759803 4.855092 2.130689 43 H 2.443906 6.818604 11.098990 6.059876 6.589621 44 H 7.884437 6.060865 6.604960 4.668773 3.130910 45 H 4.405052 8.662596 12.625262 6.917932 7.887917 46 H 4.927947 7.580372 10.212361 4.181752 6.528820 47 H 6.755976 10.860313 14.509698 8.450755 9.721887 48 H 7.127424 10.038464 12.483662 6.421109 8.672807 6 7 8 9 10 6 N 0.000000 7 N 5.282361 0.000000 8 N 7.124569 2.269314 0.000000 9 N 7.620517 11.151074 13.295009 0.000000 10 C 3.259562 2.981973 4.402275 10.471788 0.000000 11 C 2.489886 4.477542 5.836000 10.058249 1.558272 12 C 3.661323 2.431650 3.608385 10.608434 1.545996 13 C 4.680517 3.328985 4.134481 11.886462 1.529504 14 C 2.976528 5.407454 6.876268 10.042866 2.541839 15 C 1.301379 4.944996 6.490306 8.878688 2.539496 16 C 5.548848 4.139177 4.253872 12.994205 2.566534 17 C 5.484140 3.630508 4.466393 12.256878 2.548538 18 C 1.377975 6.117353 7.906065 6.863430 4.428359 19 C 6.873110 5.025386 4.696637 14.280748 3.858749 20 C 6.819326 4.602844 4.890780 13.600142 3.841603 21 C 6.177055 2.211267 1.325373 12.734264 3.512805 22 C 2.318869 6.444791 7.936816 7.764984 4.747953 23 C 7.395735 5.195009 4.979357 14.531286 4.325171 24 C 2.452684 6.938161 8.890376 5.399675 5.567474 25 C 6.593930 1.327923 1.355643 12.343243 4.068985 26 C 3.742654 7.995499 9.863042 4.835593 6.807070 27 C 2.837455 6.983402 9.106311 4.835967 5.722256 28 C 4.879074 8.940530 10.899163 3.515396 7.935325 29 C 4.221952 8.044064 10.216700 3.514516 7.022714 30 C 5.079095 8.969903 11.069678 2.592847 8.037578 31 C 6.469246 10.143283 12.273380 1.169489 9.363377 32 H 3.324351 4.945921 5.916888 10.938187 2.137576 33 H 3.112262 2.718685 4.223367 9.656587 2.161818 34 H 4.066585 3.309072 3.924204 11.201017 2.202357 35 H 2.752112 5.345863 7.080342 9.272783 2.816341 36 H 4.023647 5.499922 6.754064 11.014897 2.759770 37 H 3.183514 6.417000 7.837626 10.016424 3.494629 38 H 3.848406 2.036547 4.123176 9.901531 1.933717 39 H 5.242482 3.559127 4.831113 11.546995 2.716131 40 H 7.614864 5.836275 5.196146 15.126068 4.719995 41 H 7.550406 5.200629 5.515113 13.995731 4.713459 42 H 6.480361 3.238623 2.156081 13.286368 3.897601 43 H 3.361924 7.264548 8.658382 7.724219 5.755654 44 H 7.321724 2.102274 2.148519 12.603909 4.910075 45 H 4.100909 8.245039 9.945325 5.638861 7.038420 46 H 2.461055 6.383164 8.545175 5.654541 5.008213 47 H 5.844813 9.812711 11.704505 3.497506 8.886355 48 H 4.853836 8.324437 10.557011 3.495632 7.400386 11 12 13 14 15 11 C 0.000000 12 C 2.545338 0.000000 13 C 2.525436 2.527046 0.000000 14 C 1.524865 3.897458 3.047458 0.000000 15 C 1.501459 2.900327 3.863581 2.487732 0.000000 16 C 3.175590 3.077193 1.395158 3.821158 4.502905 17 C 3.561690 3.647725 1.396622 3.591229 4.895331 18 C 3.667859 4.465139 5.896814 4.266650 2.218644 19 C 4.455997 4.380368 2.452261 4.841828 5.842323 20 C 4.741381 4.805350 2.441101 4.652861 6.155532 21 C 4.798550 2.532081 3.405887 5.982885 5.410023 22 C 3.907408 4.485157 6.150272 4.791944 2.435337 23 C 5.077838 5.074103 2.795737 5.164398 6.528287 24 C 4.932429 5.641433 7.049994 5.295433 3.580016 25 C 5.598172 3.472830 4.017800 6.504752 6.180368 26 C 6.160019 6.687638 8.310170 6.611702 4.721863 27 C 5.227047 6.045863 7.132036 5.283626 4.131763 28 C 7.355670 7.865548 9.434824 7.672025 5.972254 29 C 6.590751 7.325749 8.410817 6.556541 5.515996 30 C 7.549334 8.154460 9.488199 7.656194 6.312979 31 C 8.920771 9.492427 10.793695 8.952364 7.719249 32 H 1.095863 2.801171 2.645569 2.150900 2.109998 33 H 2.852217 1.093742 3.456577 4.186525 2.642759 34 H 2.733446 1.090664 2.894038 4.204490 3.055634 35 H 2.162048 4.182741 3.502148 1.090986 2.748568 36 H 2.167796 4.228221 2.671698 1.092983 3.441530 37 H 2.163287 4.700657 3.999852 1.092162 2.728947 38 H 3.222202 2.433829 2.692296 3.769131 3.741875 39 H 3.744001 3.893842 2.131667 3.594046 4.909486 40 H 5.173036 5.056515 3.427957 5.629199 6.493660 41 H 5.621575 5.718132 3.426275 5.354486 7.007233 42 H 4.941258 2.866124 3.708562 6.203205 5.552228 43 H 4.942719 5.336935 7.144154 5.843070 3.495850 44 H 6.458148 4.456021 4.813019 7.234611 7.034358 45 H 6.337552 6.752491 8.532571 6.954206 4.842850 46 H 4.582167 5.547709 6.332980 4.472156 3.733362 47 H 8.292693 8.715600 10.397220 8.667882 6.866071 48 H 7.060873 7.837533 8.700743 6.854926 6.152405 16 17 18 19 20 16 C 0.000000 17 C 2.371341 0.000000 18 C 6.656557 6.785517 0.000000 19 C 1.385042 2.785727 8.014971 0.000000 20 C 2.757824 1.391144 8.125669 2.427381 0.000000 21 C 3.401906 4.126815 6.925021 4.113837 4.740921 22 C 6.649427 7.239779 1.376703 8.010784 8.519390 23 C 2.366284 2.385798 8.641068 1.387352 1.386598 24 C 7.941646 7.779562 1.463878 9.287665 9.147664 25 C 4.567190 4.128094 7.414612 5.156578 4.759541 26 C 9.123939 9.107460 2.503357 10.490186 10.477712 27 C 8.196565 7.623585 2.482289 9.483079 8.981838 28 C 10.336052 10.121279 3.772443 11.691513 11.500178 29 C 9.523916 8.803181 3.759310 10.793074 10.149227 30 C 10.524838 9.993432 4.270605 11.838422 11.359711 31 C 11.873967 11.218451 5.693951 13.172117 12.572987 32 H 2.772149 3.861138 4.307449 4.003852 4.835264 33 H 4.134292 4.466931 3.699628 5.457688 5.718972 34 H 2.952235 4.199317 4.726884 4.237137 5.201559 35 H 4.537964 3.777420 4.084532 5.554280 4.932947 36 H 3.347829 2.967094 5.334142 4.131430 3.813519 37 H 4.555374 4.597743 4.284849 5.519802 5.551102 38 H 3.973732 2.853353 4.934901 5.020733 4.165453 39 H 3.352958 1.084761 6.559305 3.870451 2.148376 40 H 2.153573 3.868424 8.680634 1.082753 3.412947 41 H 3.841402 2.165388 8.883635 3.402241 1.083672 42 H 3.307698 4.620191 7.162062 3.950662 5.120643 43 H 7.562586 8.271630 2.221460 8.915794 9.539932 44 H 5.448557 4.657777 8.147879 5.913389 5.172955 45 H 9.206914 9.459393 2.733615 10.582653 10.810467 46 H 7.470115 6.706992 2.674748 8.704425 8.043733 47 H 11.248067 11.131814 4.647520 12.615413 12.512387 48 H 9.895686 8.926886 4.628930 11.105578 10.232395 21 22 23 24 25 21 C 0.000000 22 C 6.830800 0.000000 23 C 4.712487 8.830750 0.000000 24 C 8.028571 2.531813 9.800440 0.000000 25 C 2.088026 7.664144 5.218587 8.241981 0.000000 26 C 8.987599 3.009880 11.079745 1.404596 9.261164 27 C 8.382543 3.777859 9.803334 1.404065 8.287846 28 C 10.113161 4.392577 12.197042 2.426398 10.192318 29 C 9.577591 4.954257 11.044933 2.426743 9.312819 30 C 10.390039 5.209903 12.190133 2.806829 10.223466 31 C 11.663837 6.608827 13.464029 4.230187 11.362824 32 H 4.769337 4.220687 4.865241 5.680610 5.927803 33 H 3.261452 3.777081 6.106402 4.772472 3.893290 34 H 2.650066 4.435194 5.188742 6.037598 4.135329 35 H 6.311129 4.899420 5.688801 4.866817 6.504333 36 H 5.949415 5.809703 4.298668 6.363702 6.447164 37 H 6.865195 4.714210 5.933531 5.295445 7.529783 38 H 3.739846 5.586771 5.063468 5.680938 3.226287 39 H 4.610845 7.203530 3.373348 7.386114 4.187434 40 H 4.581555 8.530231 2.162907 10.014649 5.867430 41 H 5.564916 9.384227 2.144954 9.807423 5.253891 42 H 1.081385 6.873678 4.809724 8.374316 3.149099 43 H 7.545325 1.080708 9.798917 2.938020 8.440648 44 H 3.132589 8.506045 5.763870 8.849587 1.081014 45 H 8.994474 2.702602 11.292863 2.164342 9.474711 46 H 7.864665 4.051351 8.926055 2.148187 7.686566 47 H 10.908018 5.048942 13.172304 3.409714 11.036794 48 H 10.014651 5.899609 11.226429 3.410424 9.560279 26 27 28 29 30 26 C 0.000000 27 C 2.414916 0.000000 28 C 1.383383 2.789125 0.000000 29 C 2.789050 1.384583 2.428077 0.000000 30 C 2.413505 2.413525 1.404911 1.403671 0.000000 31 C 3.714568 3.715092 2.451270 2.450638 1.423359 32 H 6.801572 6.138944 8.069395 7.517291 8.391081 33 H 5.747273 5.237037 6.895128 6.474704 7.219622 34 H 6.980623 6.633724 8.245480 7.953451 8.685405 35 H 6.244857 4.596397 7.173154 5.787524 6.985180 36 H 7.692359 6.284751 8.739655 7.524234 8.673967 37 H 6.527667 5.374503 7.590486 6.620196 7.638393 38 H 6.927962 5.495959 7.831754 6.592530 7.692329 39 H 8.742137 7.057086 9.650067 8.146878 9.392503 40 H 11.161094 10.312292 12.409106 11.648436 12.641544 41 H 11.164542 9.507803 12.113034 10.597659 11.862623 42 H 9.276662 8.867955 10.477356 10.116416 10.869461 43 H 2.893368 4.318025 4.226336 5.310339 5.280369 44 H 9.867932 8.764525 10.700672 9.687718 10.624670 45 H 1.085502 3.404461 2.130789 3.874502 3.391320 46 H 3.394355 1.084489 3.873547 2.145981 3.399669 47 H 2.146020 3.873874 1.084759 3.410527 2.159777 48 H 3.873963 2.147682 3.410566 1.084927 2.158297 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.546006 3.311470 0.000000 34 H 10.061475 2.564626 1.776591 0.000000 35 H 8.218768 3.060420 4.287578 4.715473 0.000000 36 H 9.943764 2.496114 4.740914 4.513070 1.773173 37 H 8.929233 2.486993 4.912014 4.842262 1.770629 38 H 8.879491 4.030817 2.561859 3.493653 3.465271 39 H 10.550979 4.311921 4.500761 4.652656 3.455675 40 H 14.000650 4.536978 6.138529 4.707776 6.437456 41 H 13.013114 5.810887 6.567315 6.204283 5.485132 42 H 12.187221 4.674067 3.656100 2.544616 6.692749 43 H 6.607767 5.156992 4.584952 5.190072 5.964557 44 H 11.681452 6.870161 4.781365 5.187335 7.118324 45 H 4.579982 6.829741 5.822017 6.887313 6.744437 46 H 4.593727 5.575000 4.867022 6.222585 3.671447 47 H 2.674476 8.946549 7.720728 9.031949 8.214303 48 H 2.673213 8.048964 7.046149 8.555391 5.969181 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969101 4.805266 0.000000 39 H 3.119383 4.649180 2.380498 0.000000 40 H 4.944888 6.183417 5.997506 4.953121 0.000000 41 H 4.480694 6.246624 4.717266 2.499223 4.300360 42 H 6.157082 6.976945 4.550275 5.268792 4.180829 43 H 6.856012 5.696099 6.559529 8.254980 9.369613 44 H 7.140052 8.291914 3.748216 4.555800 6.652979 45 H 8.034753 6.818859 7.355789 9.205083 11.167726 46 H 5.409716 4.671864 4.714956 6.089827 9.581724 47 H 9.745090 8.545759 8.812992 10.686438 13.296510 48 H 7.740582 6.970036 6.780600 8.171004 12.014764 41 42 43 44 45 41 H 0.000000 42 H 6.033925 0.000000 43 H 10.423570 7.522745 0.000000 44 H 5.464948 4.165552 9.284420 0.000000 45 H 11.571709 9.171429 2.215358 10.154870 0.000000 46 H 8.520534 8.398706 4.799545 8.140048 4.297838 47 H 13.148001 11.231888 4.669497 11.549590 2.454406 48 H 10.575793 10.629387 6.335626 9.837613 4.959393 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478938 4.305854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935865 0.0605601 0.0594168 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9033664772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000012 0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2284 2044. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000971 -0.000006641 -0.000002973 2 9 0.000000428 -0.000002889 -0.000002461 3 9 0.000002430 0.000002173 -0.000001715 4 8 0.000001563 0.000000244 0.000003156 5 7 0.000003689 -0.000000917 -0.000000942 6 7 0.000002851 0.000000355 -0.000004917 7 7 0.000001636 -0.000002116 0.000005949 8 7 -0.000000410 0.000003023 0.000008824 9 7 0.000002208 0.000006995 0.000002316 10 6 0.000001571 0.000001941 -0.000004558 11 6 -0.000001498 0.000000352 -0.000002004 12 6 -0.000001016 -0.000000061 0.000003778 13 6 -0.000000641 -0.000000221 0.000002116 14 6 0.000000450 0.000001505 -0.000003523 15 6 -0.000001968 -0.000001576 0.000001820 16 6 -0.000001452 -0.000001578 -0.000003056 17 6 -0.000000881 0.000002219 -0.000002279 18 6 -0.000001485 -0.000004028 -0.000001372 19 6 0.000002930 -0.000000555 -0.000000108 20 6 0.000001318 0.000003670 -0.000001066 21 6 -0.000004578 -0.000001766 0.000000683 22 6 0.000000128 -0.000000912 -0.000001222 23 6 -0.000003738 0.000001090 -0.000003576 24 6 0.000000571 -0.000000399 0.000000433 25 6 -0.000003119 -0.000004492 0.000007022 26 6 -0.000000636 -0.000002278 0.000001781 27 6 0.000000595 0.000001802 0.000000028 28 6 0.000002164 0.000000017 0.000001808 29 6 -0.000000210 0.000003283 -0.000001590 30 6 -0.000000066 0.000003882 0.000002203 31 6 -0.000003094 -0.000004488 0.000001739 32 1 0.000000069 -0.000001044 -0.000003620 33 1 -0.000000460 -0.000002627 0.000002225 34 1 -0.000000100 -0.000003490 0.000000486 35 1 0.000000905 0.000002793 -0.000003339 36 1 0.000000610 0.000002548 -0.000003974 37 1 0.000000073 0.000001338 -0.000004890 38 1 -0.000000019 0.000002174 0.000001690 39 1 -0.000000433 0.000003578 0.000000125 40 1 -0.000000837 -0.000001777 -0.000003454 41 1 0.000000588 0.000004662 -0.000001140 42 1 0.000000328 -0.000003714 0.000001795 43 1 -0.000001215 -0.000004727 -0.000000734 44 1 0.000000404 0.000000645 0.000007152 45 1 -0.000000320 -0.000003388 -0.000000796 46 1 0.000000162 0.000002516 -0.000000235 47 1 -0.000000734 -0.000001676 0.000000988 48 1 0.000000266 0.000004550 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008824 RMS 0.000002644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005700 RMS 0.000000986 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.65D-09 DEPred=-3.94D-09 R= 6.72D-01 Trust test= 6.72D-01 RLast= 7.88D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00247 0.00466 0.00505 0.00712 Eigenvalues --- 0.00825 0.01002 0.01286 0.01494 0.01566 Eigenvalues --- 0.01733 0.01796 0.01848 0.01969 0.02031 Eigenvalues --- 0.02042 0.02113 0.02121 0.02128 0.02142 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02226 0.02238 0.02256 0.02260 0.02272 Eigenvalues --- 0.02356 0.02460 0.02485 0.02700 0.02866 Eigenvalues --- 0.03896 0.04574 0.04938 0.05116 0.05462 Eigenvalues --- 0.05626 0.05665 0.05834 0.05976 0.06672 Eigenvalues --- 0.06734 0.07544 0.08357 0.09247 0.12709 Eigenvalues --- 0.14324 0.15560 0.15919 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16032 0.16036 0.16131 0.16221 0.17031 Eigenvalues --- 0.17537 0.19056 0.19395 0.20943 0.22030 Eigenvalues --- 0.22509 0.22573 0.22944 0.23284 0.23932 Eigenvalues --- 0.24103 0.24315 0.24518 0.24867 0.24988 Eigenvalues --- 0.25024 0.25109 0.25631 0.26196 0.26265 Eigenvalues --- 0.27592 0.27996 0.28913 0.29361 0.29755 Eigenvalues --- 0.31013 0.32259 0.33001 0.33561 0.34358 Eigenvalues --- 0.34408 0.34519 0.34586 0.34857 0.35240 Eigenvalues --- 0.35311 0.35377 0.35401 0.35471 0.35543 Eigenvalues --- 0.35604 0.35677 0.35827 0.35928 0.36244 Eigenvalues --- 0.36635 0.39145 0.41460 0.41918 0.42229 Eigenvalues --- 0.42862 0.43024 0.44808 0.45051 0.45903 Eigenvalues --- 0.46170 0.46488 0.46767 0.47070 0.47468 Eigenvalues --- 0.47759 0.47931 0.48576 0.49793 0.51432 Eigenvalues --- 0.52114 0.52832 0.54393 0.55405 0.59776 Eigenvalues --- 0.62072 0.64781 1.22430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.07165224D-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: 0.84967 0.08065 0.06968 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31782 -0.00000 0.00001 -0.00001 -0.00001 3.31781 R2 3.23214 -0.00000 -0.00000 0.00001 0.00000 3.23214 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00001 -0.00001 2.54014 R5 2.66875 -0.00000 0.00000 -0.00001 -0.00000 2.66875 R6 1.84055 0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57214 -0.00000 -0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00001 -0.00000 2.73793 R9 2.54290 0.00000 -0.00000 0.00001 0.00000 2.54291 R10 2.45925 0.00000 -0.00000 0.00001 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 -0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00001 -0.00000 2.94470 R17 2.92151 0.00000 -0.00000 0.00001 0.00001 2.92152 R18 2.89034 0.00000 -0.00000 0.00002 0.00001 2.89036 R19 2.88158 -0.00000 -0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 -0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 -0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 -0.00000 0.00000 0.00000 2.63647 R25 2.63923 0.00000 0.00000 -0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00001 -0.00000 2.61735 R30 2.62888 -0.00000 -0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 -0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 -0.00000 0.00001 0.00000 2.76633 R34 2.62172 0.00000 -0.00000 0.00001 0.00001 2.62172 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 -0.00000 0.00000 2.65430 R41 2.65330 0.00000 -0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 -0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09119 -0.00000 -0.00001 0.00001 0.00001 2.09120 A4 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00001 -0.00001 -0.00000 2.26728 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 -0.00000 -0.00000 -0.00000 1.78025 A8 1.78546 -0.00000 -0.00000 -0.00000 -0.00001 1.78545 A9 1.86458 -0.00000 -0.00000 -0.00000 -0.00000 1.86458 A10 1.89861 -0.00000 0.00000 0.00000 0.00001 1.89862 A11 1.93295 0.00000 0.00000 0.00001 0.00002 1.93296 A12 1.92263 0.00000 0.00000 -0.00001 -0.00001 1.92262 A13 1.91538 -0.00000 -0.00000 -0.00001 -0.00001 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 0.00000 1.92865 A15 1.93832 -0.00000 -0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 -0.00000 0.00000 0.00000 1.95789 A17 1.84966 -0.00000 0.00000 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0.00000 0.00000 1.93124 A55 2.13638 -0.00000 -0.00000 -0.00000 -0.00000 2.13638 A56 2.21551 -0.00000 -0.00000 0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 -0.00001 -0.00000 1.92797 A58 2.10409 -0.00000 -0.00000 0.00000 0.00000 2.10409 A59 2.25105 0.00000 -0.00000 0.00000 0.00000 2.25105 A60 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 0.00000 -0.00000 0.00001 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 -0.00000 0.00000 0.00000 2.06980 A66 2.01543 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11547 -0.00000 0.00000 -0.00001 -0.00001 2.11546 A68 2.15224 -0.00000 -0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 -0.00000 0.00000 0.00000 2.07396 A72 2.11128 0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A74 2.09843 -0.00000 -0.00000 0.00001 0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A77 2.09067 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09269 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A79 2.10064 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 -0.00000 0.00000 2.08986 A81 2.08839 0.00000 0.00000 0.00000 0.00001 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09771 A84 3.14219 -0.00000 -0.00001 -0.00000 -0.00001 3.14218 A85 3.14225 -0.00001 -0.00003 -0.00007 -0.00010 3.14215 D1 0.00798 0.00000 0.00001 0.00002 0.00003 0.00801 D2 -3.12959 0.00000 0.00001 0.00001 0.00002 -3.12957 D3 -0.00646 -0.00000 -0.00001 -0.00002 -0.00003 -0.00649 D4 -3.13633 -0.00000 -0.00002 -0.00001 -0.00002 -3.13635 D5 -2.87967 -0.00000 0.00002 -0.00005 -0.00004 -2.87970 D6 -0.80458 -0.00000 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0.00001 -0.00462 D25 3.12838 -0.00000 -0.00000 -0.00000 -0.00001 3.12838 D26 0.01822 0.00000 0.00001 0.00002 0.00003 0.01825 D27 -3.13405 0.00000 -0.00000 -0.00000 -0.00001 -3.13405 D28 -0.00828 -0.00000 -0.00000 -0.00002 -0.00002 -0.00830 D29 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D30 -0.95082 -0.00000 -0.00001 -0.00000 -0.00002 -0.95084 D31 1.21874 -0.00000 -0.00001 -0.00001 -0.00002 1.21871 D32 -3.01906 -0.00000 -0.00001 -0.00001 -0.00002 -3.01908 D33 -3.01023 0.00000 -0.00001 -0.00000 -0.00002 -3.01025 D34 -0.84067 -0.00000 -0.00001 -0.00001 -0.00002 -0.84070 D35 1.20471 0.00000 -0.00001 -0.00001 -0.00002 1.20470 D36 1.14570 0.00000 -0.00001 0.00001 -0.00001 1.14570 D37 -2.96792 -0.00000 -0.00001 0.00000 -0.00001 -2.96794 D38 -0.92254 0.00000 -0.00001 0.00000 -0.00001 -0.92254 D39 1.28118 0.00000 -0.00001 0.00001 0.00001 1.28118 D40 -0.80544 0.00000 -0.00000 -0.00000 -0.00000 -0.80544 D41 -2.90708 0.00000 -0.00000 0.00001 0.00001 -2.90707 D42 -2.96370 -0.00000 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0.00000 0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D117 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.862204D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761945 -1.455884 2.590377 2 9 0 -3.561529 -1.046900 1.719220 3 9 0 -6.947968 -0.992595 -1.521366 4 8 0 -0.807810 0.398189 -1.194894 5 7 0 -2.256801 1.996812 0.866922 6 7 0 1.600810 -1.023297 0.196132 7 7 0 -2.030636 2.790751 -0.215277 8 7 0 -3.938416 3.410021 0.846174 9 7 0 8.794322 0.587305 -1.735601 10 6 0 -1.523848 -0.145796 -0.105954 11 6 0 -0.842216 -1.500991 0.250463 12 6 0 -1.428066 0.829465 1.089792 13 6 0 -2.985932 -0.386784 -0.484946 14 6 0 -0.760015 -2.410754 -0.970516 15 6 0 0.517368 -1.309107 0.857995 16 6 0 -3.939304 -0.824054 0.435024 17 6 0 -3.439414 -0.163244 -1.786845 18 6 0 2.690217 -0.895012 1.030127 19 6 0 -5.271875 -1.034850 0.121728 20 6 0 -4.766119 -0.362109 -2.155070 21 6 0 -3.400073 2.371668 1.469569 22 6 0 2.418175 -1.093244 2.365045 23 6 0 -5.660595 -0.795951 -1.188454 24 6 0 3.998454 -0.576512 0.455656 25 6 0 -3.068494 3.618039 -0.172515 26 6 0 5.138346 -0.426562 1.262533 27 6 0 4.131953 -0.414776 -0.932661 28 6 0 6.369684 -0.127797 0.707291 29 6 0 5.358940 -0.116014 -1.500386 30 6 0 6.491017 0.029974 -0.683451 31 6 0 7.755531 0.336203 -1.260662 32 1 0 -1.480884 -1.969978 1.007476 33 1 0 -0.388143 1.150061 1.199566 34 1 0 -1.755050 0.369032 2.022868 35 1 0 -0.120092 -1.965558 -1.733765 36 1 0 -1.752128 -2.572910 -1.399501 37 1 0 -0.343089 -3.381785 -0.694675 38 1 0 -1.067659 1.334341 -1.263687 39 1 0 -2.718128 0.171370 -2.524736 40 1 0 -5.975983 -1.370045 0.872880 41 1 0 -5.106269 -0.186403 -3.168860 42 1 0 -3.783731 1.870361 2.347571 43 1 0 3.092363 -1.056782 3.208888 44 1 0 -3.189190 4.403562 -0.905302 45 1 0 5.064237 -0.543994 2.339115 46 1 0 3.253702 -0.528088 -1.558720 47 1 0 7.243002 -0.014590 1.340697 48 1 0 5.450991 0.006030 -2.574489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429290 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497777 4.261844 6.304158 0.000000 5 N 4.899412 3.419491 6.053720 2.984335 0.000000 6 N 2.573565 5.382388 8.719653 3.123624 4.944914 7 N 5.805524 4.562179 6.340325 2.859948 1.361118 8 N 6.986607 4.557236 5.834867 4.799769 2.196684 9 N 9.349213 12.933425 15.822821 9.619203 11.440592 10 C 3.769798 2.880172 5.669351 1.412240 2.464645 11 C 2.837352 3.123798 6.377935 2.386865 3.823048 12 C 3.502960 2.910084 6.372390 2.406347 1.448852 13 C 4.964592 2.371795 4.139915 2.421658 2.835614 14 C 3.988496 4.116219 6.372234 2.818296 5.004316 15 C 1.755708 4.177064 7.841733 2.980823 4.315691 16 C 5.210230 1.357031 3.592760 3.735875 3.312799 17 C 6.203419 3.617769 3.615003 2.755169 3.620345 18 C 2.543068 6.291443 9.970669 4.342727 5.732562 19 C 6.532877 2.340386 2.347516 4.869802 4.340157 20 C 7.367164 4.114620 2.357872 4.143453 4.581880 21 C 5.764439 3.431473 5.731624 4.208778 1.345650 22 C 1.710374 6.014657 10.140954 5.030360 5.800708 23 C 7.480915 3.594944 1.344183 4.997553 4.859003 24 C 3.975591 7.679271 11.131302 5.174411 6.776382 25 C 6.931849 5.058004 6.174760 4.064897 2.089893 26 C 4.687810 8.733912 12.415695 6.486596 7.792140 27 C 4.985244 8.162213 11.110585 5.013076 7.061900 28 C 6.062720 10.024857 13.530508 7.443883 8.885702 29 C 6.297774 9.529280 12.338104 6.195687 8.250314 30 C 6.763727 10.391640 13.503854 7.325983 9.099254 31 C 8.182440 11.784249 14.765722 8.563818 10.369716 32 H 2.792875 2.384897 6.102403 3.303282 4.044406 33 H 3.169859 3.894491 7.417934 2.544577 2.078345 34 H 3.160324 2.315261 6.432885 3.354416 2.058551 35 H 4.442518 4.960900 6.900120 2.520047 5.198988 36 H 4.846384 3.915234 5.432218 3.124265 5.125791 37 H 3.965068 4.651552 7.072204 3.841144 5.918630 38 H 5.097707 4.559324 6.329223 0.973979 2.528324 39 H 6.397128 4.495183 4.500346 2.338641 3.879228 40 H 6.953908 2.578817 2.611444 5.840578 5.016780 41 H 8.319636 5.198077 2.599238 4.766030 5.401244 42 H 5.637910 2.992426 5.759998 4.855147 2.130688 43 H 2.443908 6.818614 11.098994 6.059833 6.589597 44 H 7.884437 6.060882 6.605033 4.668817 3.130906 45 H 4.405042 8.662623 12.625277 6.917938 7.888007 46 H 4.927947 7.580332 10.212307 4.181655 6.528744 47 H 6.755970 10.860333 14.509704 8.450750 9.721957 48 H 7.127425 10.038432 12.483609 6.421032 8.672748 6 7 8 9 10 6 N 0.000000 7 N 5.282387 0.000000 8 N 7.124597 2.269317 0.000000 9 N 7.620515 11.151066 13.294958 0.000000 10 C 3.259563 2.981961 4.402332 10.471763 0.000000 11 C 2.489883 4.477533 5.836040 10.058245 1.558271 12 C 3.661345 2.431653 3.608390 10.608426 1.546000 13 C 4.680515 3.328969 4.134590 11.886437 1.529510 14 C 2.976508 5.407450 6.876337 10.042862 2.541838 15 C 1.301382 4.945004 6.490325 8.878687 2.539498 16 C 5.548840 4.139168 4.253990 12.994183 2.566538 17 C 5.484136 3.630505 4.466544 12.256845 2.548548 18 C 1.377973 6.117379 7.906069 6.863426 4.428357 19 C 6.873097 5.025378 4.696787 14.280719 3.858751 20 C 6.819318 4.602846 4.890964 13.600106 3.841613 21 C 6.177075 2.211265 1.325372 12.734219 3.512851 22 C 2.318871 6.444796 7.936789 7.764972 4.747951 23 C 7.395726 5.195007 4.979539 14.531256 4.325180 24 C 2.452685 6.938194 8.890380 5.399669 5.567471 25 C 6.593959 1.327925 1.355642 12.343216 4.069007 26 C 3.742655 7.995582 9.863080 4.835586 6.807086 27 C 2.837456 6.983376 9.106272 4.835966 5.722227 28 C 4.879075 8.940606 10.899192 3.515389 7.935335 29 C 4.221952 8.044042 10.216658 3.514518 7.022684 30 C 5.079092 8.969930 11.069668 2.592846 8.037566 31 C 6.469241 10.143308 12.273366 1.169489 9.363362 32 H 3.324353 4.945896 5.916914 10.938191 2.137571 33 H 3.112282 2.718717 4.223357 9.656582 2.161817 34 H 4.066613 3.309072 3.924195 11.201026 2.202359 35 H 2.752066 5.345882 7.080433 9.272750 2.816351 36 H 4.023623 5.499892 6.754138 11.014878 2.759757 37 H 3.183511 6.416995 7.837679 10.016460 3.494625 38 H 3.848409 2.036570 4.123252 9.901486 1.933717 39 H 5.242478 3.559130 4.831253 11.546958 2.716139 40 H 7.614855 5.836272 5.196289 15.126047 4.720001 41 H 7.550396 5.200636 5.515310 13.995688 4.713469 42 H 6.480372 3.238619 2.156079 13.286307 3.897659 43 H 3.361926 7.264539 8.658325 7.724204 5.755647 44 H 7.321752 2.102271 2.148518 12.603879 4.910090 45 H 4.100907 8.245160 9.945395 5.638854 7.038451 46 H 2.461055 6.383083 8.545102 5.654544 5.008159 47 H 5.844814 9.812815 11.704556 3.497496 8.886375 48 H 4.853838 8.324379 10.556943 3.495637 7.400344 11 12 13 14 15 11 C 0.000000 12 C 2.545332 0.000000 13 C 2.525432 2.527054 0.000000 14 C 1.524866 3.897458 3.047448 0.000000 15 C 1.501460 2.900333 3.863584 2.487727 0.000000 16 C 3.175573 3.077200 1.395159 3.821130 4.502900 17 C 3.561689 3.647743 1.396623 3.591222 4.895335 18 C 3.667855 4.465158 5.896813 4.266631 2.218642 19 C 4.455978 4.380374 2.452259 4.841796 5.842315 20 C 4.741377 4.805369 2.441104 4.652846 6.155534 21 C 4.798577 2.532080 3.405980 5.982932 5.410034 22 C 3.907411 4.485159 6.150277 4.791940 2.435337 23 C 5.077829 5.074118 2.795740 5.164375 6.528285 24 C 4.932428 5.641456 7.049991 5.295417 3.580018 25 C 5.598186 3.472833 4.017839 6.504785 6.180382 26 C 6.160016 6.687691 8.310184 6.611671 4.721861 27 C 5.227045 6.045847 7.132007 5.283627 4.131767 28 C 7.355668 7.865594 9.434833 7.671998 5.972253 29 C 6.590748 7.325736 8.410786 6.556539 5.515999 30 C 7.549328 8.154475 9.488185 7.656176 6.312977 31 C 8.920764 9.492439 10.793678 8.952346 7.719246 32 H 1.095863 2.801150 2.645561 2.150904 2.110002 33 H 2.852201 1.093742 3.456585 4.186520 2.642750 34 H 2.733436 1.090664 2.894038 4.204480 3.055645 35 H 2.162047 4.182753 3.502159 1.090986 2.748546 36 H 2.167795 4.228209 2.671672 1.092982 3.441526 37 H 2.163285 4.700651 3.999830 1.092161 2.728949 38 H 3.222201 2.433856 2.692300 3.769129 3.741879 39 H 3.744004 3.893862 2.131666 3.594046 4.909492 40 H 5.173018 5.056524 3.427958 5.629165 6.493654 41 H 5.621571 5.718153 3.426278 5.354473 7.007233 42 H 4.941294 2.866117 3.708684 6.203265 5.552234 43 H 4.942723 5.336926 7.144157 5.843070 3.495850 44 H 6.458160 4.456021 4.813047 7.234642 7.034371 45 H 6.337547 6.752571 8.532600 6.954162 4.842844 46 H 4.582163 5.547658 6.332929 4.472174 3.733366 47 H 8.292692 8.715664 10.397240 8.667848 6.866070 48 H 7.060872 7.837501 8.700699 6.854938 6.152411 16 17 18 19 20 16 C 0.000000 17 C 2.371341 0.000000 18 C 6.656555 6.785513 0.000000 19 C 1.385039 2.785724 8.014964 0.000000 20 C 2.757826 1.391144 8.125663 2.427381 0.000000 21 C 3.402013 4.126931 6.925023 4.113962 4.741058 22 C 6.649435 7.239782 1.376703 8.010789 8.519394 23 C 2.366287 2.385798 8.641063 1.387355 1.386598 24 C 7.941644 7.779555 1.463880 9.287657 9.147655 25 C 4.567231 4.128165 7.414629 5.156631 4.759626 26 C 9.123952 9.107470 2.503357 10.490193 10.477719 27 C 8.196540 7.623549 2.482290 9.483048 8.981800 28 C 10.336061 10.121284 3.772443 11.691515 11.500179 29 C 9.523890 8.803143 3.759310 10.793041 10.149186 30 C 10.524826 9.993412 4.270601 11.838403 11.359687 31 C 11.873951 11.218428 5.693945 13.172095 12.572960 32 H 2.772124 3.861134 4.307453 4.003826 4.835256 33 H 4.134295 4.466954 3.699640 5.457692 5.718996 34 H 2.952231 4.199323 4.726917 4.237130 5.201564 35 H 4.537958 3.777440 4.084483 5.554272 4.932961 36 H 3.347793 2.967063 5.334122 4.131390 3.813484 37 H 4.555324 4.597724 4.284848 5.519742 5.551070 38 H 3.973743 2.853363 4.934899 5.020744 4.165467 39 H 3.352957 1.084760 6.559300 3.870447 2.148376 40 H 2.153575 3.868421 8.680633 1.082753 3.412945 41 H 3.841404 2.165389 8.883626 3.402243 1.083672 42 H 3.307855 4.620335 7.162049 3.950848 5.120819 43 H 7.562594 8.271630 2.221462 8.915801 9.539934 44 H 5.448588 4.657838 8.147895 5.913433 5.173031 45 H 9.206941 9.459419 2.733613 10.582673 10.810490 46 H 7.470070 6.706933 2.674747 8.704376 8.043674 47 H 11.248086 11.131830 4.647521 12.615425 12.512399 48 H 9.895648 8.926832 4.628931 11.105533 10.232339 21 22 23 24 25 21 C 0.000000 22 C 6.830776 0.000000 23 C 4.712628 8.830757 0.000000 24 C 8.028573 2.531810 9.800432 0.000000 25 C 2.088020 7.664133 5.218661 8.242003 0.000000 26 C 8.987634 3.009872 11.079752 1.404596 9.261230 27 C 8.382505 3.777859 9.803301 1.404066 8.287813 28 C 10.113187 4.392569 12.197045 2.426397 10.192377 29 C 9.577552 4.954254 11.044898 2.426742 9.312788 30 C 10.390028 5.209894 12.190113 2.806824 10.223479 31 C 11.663823 6.608816 13.464005 4.230180 11.362835 32 H 4.769350 4.220701 4.865226 5.680616 5.927800 33 H 3.261433 3.777060 6.106419 4.772493 3.893302 34 H 2.650055 4.435217 5.188743 6.037634 4.135322 35 H 6.311193 4.899386 5.688806 4.866768 6.504393 36 H 5.949466 5.809703 4.298632 6.363678 6.447183 37 H 6.865226 4.714222 5.933483 5.295452 7.529808 38 H 3.739906 5.586762 5.063484 5.680933 3.226341 39 H 4.610948 7.203528 3.373347 7.386104 4.187509 40 H 4.581677 8.530244 2.162904 10.014647 5.867480 41 H 5.565057 9.384228 2.144955 9.807409 5.253988 42 H 1.081383 6.873638 4.809918 8.374302 3.149092 43 H 7.545278 1.080708 9.798924 2.938018 8.440616 44 H 3.132583 8.506033 5.763936 8.849608 1.081014 45 H 8.994540 2.702591 11.292885 2.164341 9.474815 46 H 7.864594 4.051350 8.926003 2.148187 7.686487 47 H 10.908065 5.048935 13.172317 3.409713 11.036881 48 H 10.014588 5.899608 11.226379 3.410424 9.560214 26 27 28 29 30 26 C 0.000000 27 C 2.414921 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789054 1.384582 2.428082 0.000000 30 C 2.413504 2.413523 1.404913 1.403671 0.000000 31 C 3.714563 3.715087 2.451267 2.450636 1.423356 32 H 6.801573 6.138951 8.069397 7.517297 8.391082 33 H 5.747329 5.237020 6.895179 6.474693 7.219640 34 H 6.980687 6.633725 8.245538 7.953455 8.685434 35 H 6.244797 4.596366 7.173097 5.787493 6.985133 36 H 7.692325 6.284735 8.739622 7.524215 8.673937 37 H 6.527644 5.374549 7.590472 6.620239 7.638405 38 H 6.927991 5.495903 7.831774 6.592475 7.692310 39 H 8.742146 7.057045 9.650069 8.146834 9.392480 40 H 11.161107 10.312269 12.409114 11.648410 12.641531 41 H 11.164545 9.507760 12.113030 10.597611 11.862594 42 H 9.276671 8.867910 10.477357 10.116367 10.869433 43 H 2.893358 4.318025 4.226326 5.310336 5.280359 44 H 9.868002 8.764489 10.700736 9.687684 10.624683 45 H 1.085501 3.404463 2.130789 3.874504 3.391320 46 H 3.394357 1.084488 3.873550 2.145981 3.399668 47 H 2.146021 3.873877 1.084759 3.410531 2.159778 48 H 3.873967 2.147682 3.410570 1.084927 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.546024 3.311438 0.000000 34 H 10.061501 2.564596 1.776588 0.000000 35 H 8.218721 3.060421 4.287583 4.715474 0.000000 36 H 9.943732 2.496125 4.740898 4.513052 1.773175 37 H 8.929245 2.486985 4.912006 4.842241 1.770630 38 H 8.879469 4.030814 2.561897 3.493676 3.465284 39 H 10.550952 4.311921 4.500788 4.652665 3.455703 40 H 14.000634 4.536953 6.138534 4.707773 6.437444 41 H 13.013080 5.810881 6.567343 6.204290 5.485148 42 H 12.187188 4.674094 3.656058 2.544595 6.692819 43 H 6.607755 5.157008 4.584916 5.190087 5.964525 44 H 11.681464 6.870155 4.781381 5.187328 7.118385 45 H 4.579979 6.829737 5.822100 6.887403 6.744366 46 H 4.593724 5.575008 4.866966 6.222555 3.671437 47 H 2.674474 8.946551 7.720797 9.032025 8.214241 48 H 2.673212 8.048973 7.046118 8.555378 5.969166 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969075 4.805270 0.000000 39 H 3.119356 4.649176 2.380503 0.000000 40 H 4.944851 6.183350 5.997522 4.953118 0.000000 41 H 4.480660 6.246594 4.717279 2.499223 4.300358 42 H 6.157160 6.976984 4.550336 5.268915 4.181018 43 H 6.856018 5.696119 6.559510 8.254975 9.369630 44 H 7.140066 8.291941 3.748260 4.555867 6.653021 45 H 8.034712 6.818806 7.355847 9.205108 11.167751 46 H 5.409712 4.671944 4.714853 6.089760 9.581683 47 H 9.745052 8.545731 8.813031 10.686452 13.296528 48 H 7.740571 6.970104 6.780516 8.170943 12.014727 41 42 43 44 45 41 H 0.000000 42 H 6.034103 0.000000 43 H 10.423569 7.522679 0.000000 44 H 5.465041 4.165546 9.284386 0.000000 45 H 11.571727 9.171463 2.215343 10.154980 0.000000 46 H 8.520470 8.398638 4.799545 8.139962 4.297838 47 H 13.148008 11.231904 4.669487 11.549684 2.454409 48 H 10.575729 10.629322 6.335625 9.837540 4.959396 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478941 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935808 0.0605601 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8996178993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000002 -0.000004 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000970 -0.000004213 -0.000001840 2 9 -0.000000250 -0.000002912 -0.000001860 3 9 0.000000345 0.000001994 -0.000002610 4 8 -0.000001234 0.000001648 0.000002003 5 7 -0.000001069 -0.000001764 -0.000000480 6 7 0.000001528 0.000000352 -0.000003051 7 7 0.000000921 -0.000000518 0.000005565 8 7 -0.000001375 -0.000000245 0.000005961 9 7 0.000001579 0.000003018 0.000002197 10 6 -0.000000244 0.000001349 -0.000001732 11 6 -0.000000196 -0.000000916 -0.000001935 12 6 -0.000000272 -0.000001758 0.000001271 13 6 0.000001427 0.000000808 0.000001082 14 6 0.000000396 0.000002333 -0.000002971 15 6 -0.000001420 -0.000002366 -0.000001098 16 6 0.000000399 -0.000000313 -0.000002728 17 6 0.000000336 0.000002587 -0.000000771 18 6 0.000000523 -0.000001574 -0.000000970 19 6 -0.000000214 -0.000000823 -0.000002352 20 6 0.000001092 0.000003517 -0.000001458 21 6 -0.000000776 -0.000001333 0.000004234 22 6 -0.000001124 -0.000003640 -0.000001688 23 6 -0.000000166 0.000001029 -0.000000877 24 6 -0.000000666 -0.000000537 -0.000000510 25 6 0.000000184 -0.000002246 0.000005667 26 6 -0.000001017 -0.000001892 0.000000781 27 6 0.000000091 0.000001647 0.000002277 28 6 0.000001441 -0.000000458 0.000000323 29 6 0.000000412 0.000002792 -0.000001186 30 6 0.000000052 0.000000865 0.000002585 31 6 -0.000001349 0.000003311 0.000001718 32 1 0.000000368 -0.000001703 -0.000003487 33 1 -0.000000333 -0.000002055 0.000002056 34 1 -0.000000271 -0.000003493 0.000000501 35 1 0.000000516 0.000002460 -0.000003268 36 1 0.000000296 0.000002165 -0.000004406 37 1 0.000000310 0.000000912 -0.000005147 38 1 -0.000000099 0.000001500 0.000002320 39 1 -0.000000006 0.000003986 -0.000000476 40 1 -0.000000136 -0.000001725 -0.000003120 41 1 0.000000676 0.000004723 -0.000000849 42 1 -0.000000218 -0.000004253 0.000002469 43 1 -0.000001074 -0.000005138 -0.000000799 44 1 -0.000000044 0.000000944 0.000006907 45 1 -0.000000223 -0.000003344 -0.000000298 46 1 -0.000000022 0.000002611 -0.000000444 47 1 -0.000000504 -0.000001765 0.000000972 48 1 0.000000438 0.000004434 0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006907 RMS 0.000002164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002453 RMS 0.000000498 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= -1.05D-09 DEPred=-9.86D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.30D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00246 0.00435 0.00503 0.00685 Eigenvalues --- 0.00719 0.00998 0.01287 0.01490 0.01547 Eigenvalues --- 0.01720 0.01796 0.01858 0.01981 0.02030 Eigenvalues --- 0.02042 0.02111 0.02121 0.02130 0.02154 Eigenvalues --- 0.02171 0.02173 0.02192 0.02207 0.02213 Eigenvalues --- 0.02231 0.02237 0.02256 0.02260 0.02272 Eigenvalues --- 0.02357 0.02460 0.02479 0.02759 0.02886 Eigenvalues --- 0.03897 0.04935 0.05000 0.05202 0.05501 Eigenvalues --- 0.05630 0.05671 0.05870 0.06149 0.06630 Eigenvalues --- 0.07143 0.07550 0.08401 0.09243 0.12671 Eigenvalues --- 0.14696 0.15614 0.15702 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16018 0.16037 0.16145 0.16220 0.16933 Eigenvalues --- 0.17540 0.19074 0.19468 0.21655 0.22008 Eigenvalues --- 0.22501 0.22812 0.23048 0.23197 0.23911 Eigenvalues --- 0.23996 0.24336 0.24551 0.24875 0.24968 Eigenvalues --- 0.25010 0.25126 0.25689 0.26206 0.26502 Eigenvalues --- 0.27537 0.28170 0.29119 0.29788 0.30869 Eigenvalues --- 0.31601 0.32289 0.32979 0.33633 0.34341 Eigenvalues --- 0.34398 0.34512 0.34589 0.34851 0.35231 Eigenvalues --- 0.35308 0.35376 0.35399 0.35504 0.35555 Eigenvalues --- 0.35634 0.35711 0.35846 0.35932 0.36223 Eigenvalues --- 0.36747 0.38899 0.41459 0.41900 0.42211 Eigenvalues --- 0.42544 0.42910 0.44698 0.45126 0.45971 Eigenvalues --- 0.46262 0.46682 0.46934 0.47086 0.47482 Eigenvalues --- 0.47790 0.47958 0.48612 0.50013 0.51459 Eigenvalues --- 0.52112 0.52987 0.54410 0.55199 0.59400 Eigenvalues --- 0.62010 0.63426 1.22053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.03163514D-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= 1.45105714D-03 Quartic linear search produced a step of 0.02745. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 -0.00000 -0.00000 -0.00000 3.31780 R2 3.23214 -0.00000 0.00000 -0.00000 -0.00000 3.23214 R3 2.56442 0.00000 -0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 -0.00000 -0.00000 -0.00000 2.54014 R5 2.66875 -0.00000 -0.00000 -0.00001 -0.00001 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 -0.00000 -0.00001 -0.00001 2.57213 R8 2.73793 -0.00000 -0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 -0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 -0.00000 0.00000 -0.00000 2.50459 R14 2.56179 0.00000 -0.00000 0.00000 0.00000 2.56179 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 -0.00000 0.00000 0.00000 2.94471 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89036 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 -0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 -0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 -0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 -0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 -0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 -0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 -0.00000 0.00000 0.00000 1.91215 A5 2.26728 0.00000 -0.00000 0.00000 0.00000 2.26728 A6 1.95069 -0.00000 -0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 -0.00000 -0.00000 -0.00000 1.78024 A8 1.78545 -0.00000 -0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 -0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 0.00000 -0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 -0.00000 -0.00001 -0.00001 1.92988 A19 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90627 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00001 -0.00001 1.93247 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 -0.00000 0.00000 0.00000 1.87575 A24 1.89805 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A25 1.95714 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 -0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 -0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A33 1.89482 -0.00000 0.00000 -0.00000 0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18480 0.00000 -0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 -0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 0.00000 -0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 -0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12498 A51 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 -0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 -0.00000 0.00000 1.93124 A55 2.13638 -0.00000 -0.00000 -0.00000 -0.00000 2.13638 A56 2.21551 0.00000 -0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 -0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 -0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 -0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 -0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 -0.00000 0.00000 0.00000 2.11128 A73 2.07348 -0.00000 -0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 -0.00000 -0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 -0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09771 A84 3.14218 -0.00000 -0.00000 -0.00000 -0.00000 3.14218 A85 3.14215 0.00000 -0.00000 0.00004 0.00003 3.14218 D1 0.00801 0.00000 0.00000 0.00001 0.00001 0.00802 D2 -3.12957 0.00000 0.00000 0.00001 0.00001 -3.12956 D3 -0.00649 -0.00000 -0.00000 -0.00001 -0.00001 -0.00650 D4 -3.13635 -0.00000 -0.00000 -0.00001 -0.00001 -3.13636 D5 -2.87970 -0.00000 -0.00000 -0.00002 -0.00002 -2.87973 D6 -0.80463 0.00000 -0.00000 -0.00002 -0.00002 -0.80465 D7 1.31828 -0.00000 -0.00000 -0.00002 -0.00002 1.31826 D8 3.00419 0.00000 0.00000 0.00002 0.00002 3.00421 D9 0.01590 -0.00000 0.00000 -0.00001 -0.00001 0.01589 D10 -1.03736 0.00000 0.00000 0.00004 0.00004 -1.03732 D11 1.04820 -0.00000 0.00000 0.00003 0.00004 1.04824 D12 3.10287 0.00000 0.00000 0.00004 0.00004 3.10291 D13 1.91554 0.00000 0.00000 0.00007 0.00007 1.91561 D14 -2.28208 0.00000 0.00000 0.00006 0.00007 -2.28202 D15 -0.22741 0.00000 0.00000 0.00006 0.00007 -0.22734 D16 -0.02266 0.00000 -0.00000 -0.00000 -0.00000 -0.02267 D17 3.12907 0.00000 0.00000 0.00001 0.00001 3.12908 D18 -2.99068 -0.00000 -0.00000 -0.00003 -0.00003 -2.99071 D19 0.16105 -0.00000 -0.00000 -0.00002 -0.00002 0.16103 D20 -0.00707 -0.00000 -0.00000 -0.00001 -0.00001 -0.00708 D21 3.13031 -0.00000 -0.00000 -0.00001 -0.00001 3.13031 D22 0.00192 0.00000 -0.00000 -0.00000 -0.00000 0.00192 D23 3.13948 0.00000 0.00000 0.00001 0.00001 3.13949 D24 -0.00462 0.00000 0.00000 0.00001 0.00001 -0.00461 D25 3.12838 0.00000 -0.00000 0.00000 0.00000 3.12838 D26 0.01825 0.00000 0.00000 0.00001 0.00001 0.01826 D27 -3.13405 0.00000 -0.00000 0.00000 0.00000 -3.13405 D28 -0.00830 -0.00000 -0.00000 -0.00001 -0.00002 -0.00832 D29 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95084 0.00000 -0.00000 -0.00001 -0.00001 -0.95085 D31 1.21871 -0.00000 -0.00000 -0.00001 -0.00001 1.21870 D32 -3.01908 0.00000 -0.00000 -0.00001 -0.00001 -3.01909 D33 -3.01025 0.00000 -0.00000 -0.00001 -0.00001 -3.01026 D34 -0.84070 -0.00000 -0.00000 -0.00002 -0.00002 -0.84071 D35 1.20470 0.00000 -0.00000 -0.00001 -0.00001 1.20468 D36 1.14570 -0.00000 -0.00000 -0.00001 -0.00001 1.14568 D37 -2.96794 -0.00000 -0.00000 -0.00002 -0.00002 -2.96795 D38 -0.92254 -0.00000 -0.00000 -0.00001 -0.00001 -0.92256 D39 1.28118 -0.00000 0.00000 0.00000 0.00000 1.28119 D40 -0.80544 -0.00000 -0.00000 0.00000 0.00000 -0.80544 D41 -2.90707 -0.00000 0.00000 0.00000 0.00000 -2.90707 D42 -2.96370 -0.00000 -0.00000 0.00001 0.00001 -2.96369 D43 1.23286 0.00000 -0.00000 0.00001 0.00001 1.23287 D44 -0.86877 -0.00000 0.00000 0.00001 0.00001 -0.86876 D45 -0.84435 0.00000 -0.00000 0.00001 0.00001 -0.84434 D46 -2.93098 0.00000 -0.00000 0.00001 0.00001 -2.93097 D47 1.25058 0.00000 -0.00000 0.00001 0.00001 1.25059 D48 -3.05518 0.00000 -0.00000 0.00001 0.00001 -3.05517 D49 0.07529 0.00000 -0.00000 0.00002 0.00002 0.07531 D50 1.17361 0.00000 -0.00000 0.00001 0.00001 1.17362 D51 -1.97911 0.00000 -0.00000 0.00002 0.00002 -1.97909 D52 -0.95003 -0.00000 -0.00000 0.00001 0.00001 -0.95002 D53 2.18044 -0.00000 0.00000 0.00002 0.00002 2.18046 D54 1.11700 0.00000 0.00000 0.00002 0.00002 1.11702 D55 -0.98172 0.00000 0.00000 0.00002 0.00002 -0.98170 D56 -3.07464 0.00000 0.00000 0.00002 0.00002 -3.07461 D57 -1.06835 -0.00000 0.00000 0.00002 0.00002 -1.06833 D58 3.11612 -0.00000 0.00000 0.00002 0.00002 3.11614 D59 1.02320 -0.00000 0.00000 0.00002 0.00002 1.02322 D60 -3.13243 0.00000 0.00000 0.00002 0.00002 -3.13240 D61 1.05204 0.00000 0.00000 0.00002 0.00002 1.05206 D62 -1.04088 0.00000 0.00000 0.00002 0.00002 -1.04085 D63 1.78018 0.00000 0.00000 0.00001 0.00001 1.78020 D64 -1.35692 0.00000 -0.00000 0.00001 0.00001 -1.35690 D65 -2.32878 0.00000 0.00000 0.00001 0.00001 -2.32876 D66 0.81731 0.00000 -0.00000 0.00001 0.00001 0.81732 D67 -0.24786 -0.00000 0.00000 0.00001 0.00001 -0.24785 D68 2.89823 0.00000 -0.00000 0.00001 0.00001 2.89824 D69 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00030 D70 3.12794 0.00000 0.00000 0.00001 0.00001 3.12795 D71 -3.13127 0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D72 -0.00303 0.00000 -0.00000 0.00000 0.00000 -0.00303 D73 -3.13059 -0.00000 -0.00000 -0.00001 -0.00001 -3.13060 D74 0.01698 -0.00000 -0.00000 -0.00001 -0.00001 0.01697 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D77 3.13214 -0.00000 0.00000 0.00000 0.00000 3.13214 D78 -0.00729 -0.00000 0.00000 0.00000 0.00000 -0.00728 D79 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00366 D80 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D81 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D82 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D83 3.13657 -0.00000 -0.00000 -0.00000 -0.00000 3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00001 0.00001 0.00414 D86 3.13273 0.00000 0.00000 0.00000 0.00000 3.13274 D87 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D89 3.13437 -0.00000 0.00000 0.00000 0.00001 3.13438 D90 -0.00762 -0.00000 0.00000 0.00001 0.00001 -0.00762 D91 -0.01176 -0.00000 0.00000 0.00001 0.00002 -0.01174 D92 3.12943 0.00000 0.00000 0.00001 0.00002 3.12945 D93 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D100 3.14102 0.00000 -0.00000 -0.00000 -0.00000 3.14102 D101 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D103 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D104 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13932 0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D106 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D107 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 -0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D111 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D112 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14066 0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.160183D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761958 -1.455911 2.590387 2 9 0 -3.561560 -1.046865 1.719219 3 9 0 -6.947940 -0.992609 -1.521428 4 8 0 -0.807800 0.398190 -1.194870 5 7 0 -2.256811 1.996809 0.866927 6 7 0 1.600807 -1.023308 0.196138 7 7 0 -2.030669 2.790715 -0.215297 8 7 0 -3.938397 3.410054 0.846215 9 7 0 8.794307 0.587309 -1.735624 10 6 0 -1.523845 -0.145793 -0.105937 11 6 0 -0.842220 -1.500991 0.250484 12 6 0 -1.428074 0.829466 1.089809 13 6 0 -2.985925 -0.386776 -0.484944 14 6 0 -0.760027 -2.410760 -0.970490 15 6 0 0.517368 -1.309119 0.858009 16 6 0 -3.939313 -0.824033 0.435014 17 6 0 -3.439384 -0.163254 -1.786855 18 6 0 2.690218 -0.895026 1.030128 19 6 0 -5.271877 -1.034836 0.121697 20 6 0 -4.766081 -0.362126 -2.155102 21 6 0 -3.400053 2.371702 1.469611 22 6 0 2.418183 -1.093259 2.365048 23 6 0 -5.660574 -0.795957 -1.188496 24 6 0 3.998451 -0.576517 0.455653 25 6 0 -3.068513 3.618020 -0.172517 26 6 0 5.138350 -0.426577 1.262523 27 6 0 4.131939 -0.414761 -0.932661 28 6 0 6.369684 -0.127803 0.707275 29 6 0 5.358920 -0.115990 -1.500395 30 6 0 6.491003 0.029988 -0.683466 31 6 0 7.755512 0.336228 -1.260682 32 1 0 -1.480890 -1.969972 1.007499 33 1 0 -0.388152 1.150064 1.199587 34 1 0 -1.755061 0.369035 2.022885 35 1 0 -0.120083 -1.965584 -1.733734 36 1 0 -1.752137 -2.572895 -1.399488 37 1 0 -0.343126 -3.381799 -0.694639 38 1 0 -1.067663 1.334337 -1.263676 39 1 0 -2.718087 0.171350 -2.524741 40 1 0 -5.976001 -1.370022 0.872838 41 1 0 -5.106211 -0.186435 -3.168901 42 1 0 -3.783682 1.870423 2.347641 43 1 0 3.092371 -1.056796 3.208890 44 1 0 -3.189219 4.403526 -0.905320 45 1 0 5.064251 -0.544025 2.339104 46 1 0 3.253681 -0.528066 -1.558714 47 1 0 7.243007 -0.014604 1.340674 48 1 0 5.450962 0.006070 -2.574496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.750096 4.687463 0.000000 4 O 4.497777 4.261841 6.304148 0.000000 5 N 4.899444 3.419462 6.053722 2.984328 0.000000 6 N 2.573566 5.382412 8.719636 3.123611 4.944924 7 N 5.805553 4.562127 6.340274 2.859921 1.361115 8 N 6.986636 4.557222 5.834939 4.799790 2.196685 9 N 9.349211 12.933441 15.822779 9.619180 11.440592 10 C 3.769810 2.880174 5.669349 1.412237 2.464639 11 C 2.837352 3.123815 6.377926 2.386865 3.823045 12 C 3.502988 2.910075 6.372396 2.406344 1.448851 13 C 4.964608 2.371794 4.139915 2.421651 2.835602 14 C 3.988486 4.116228 6.372202 2.818303 5.004311 15 C 1.755706 4.177094 7.841730 2.980820 4.315704 16 C 5.210263 1.357031 3.592759 3.735870 3.312779 17 C 6.203425 3.617768 3.615002 2.755159 3.620347 18 C 2.543067 6.291472 9.970659 4.342712 5.732577 19 C 6.532909 2.340386 2.347515 4.869794 4.340146 20 C 7.367173 4.114620 2.357872 4.143443 4.581884 21 C 5.764468 3.431471 5.731701 4.208798 1.345651 22 C 1.710373 6.014696 10.140960 5.030347 5.800728 23 C 7.480937 3.594944 1.344182 4.997544 4.859003 24 C 3.975590 7.679296 11.131283 5.174392 6.776389 25 C 6.931877 5.057956 6.174740 4.064890 2.089888 26 C 4.687810 8.733943 12.415683 6.486580 7.792156 27 C 4.985241 8.162226 11.110547 5.013049 7.061891 28 C 6.062720 10.024885 13.530488 7.443863 8.885712 29 C 6.297773 9.529291 12.338059 6.195656 8.250302 30 C 6.763725 10.391657 13.503817 7.325956 9.099250 31 C 8.182438 11.784263 14.765679 8.563789 10.369708 32 H 2.792877 2.384922 6.102404 3.303282 4.044399 33 H 3.169887 3.894487 7.417936 2.544571 2.078346 34 H 3.160359 2.315259 6.432901 3.354414 2.058552 35 H 4.442498 4.960916 6.900101 2.520071 5.199000 36 H 4.846383 3.915240 5.432176 3.124258 5.125770 37 H 3.965054 4.651552 7.072154 3.841155 5.918623 38 H 5.097724 4.559310 6.329200 0.973979 2.528321 39 H 6.397126 4.495185 4.500343 2.338635 3.879238 40 H 6.953951 2.578821 2.611440 5.840573 5.016768 41 H 8.319638 5.198077 2.599240 4.766018 5.401254 42 H 5.637931 2.992461 5.760136 4.855175 2.130687 43 H 2.443903 6.818651 11.099003 6.059820 6.589616 44 H 7.884463 6.060826 6.604986 4.668802 3.130900 45 H 4.405043 8.662662 12.625279 6.917927 7.888034 46 H 4.927943 7.580337 10.212261 4.181622 6.528725 47 H 6.755971 10.860365 14.509689 8.450732 9.721972 48 H 7.127423 10.038436 12.483552 6.420999 8.672727 6 7 8 9 10 6 N 0.000000 7 N 5.282392 0.000000 8 N 7.124611 2.269320 0.000000 9 N 7.620514 11.151076 13.294944 0.000000 10 C 3.259560 2.981931 4.402352 10.471751 0.000000 11 C 2.489883 4.477511 5.836058 10.058244 1.558272 12 C 3.661358 2.431649 3.608392 10.608430 1.545999 13 C 4.680508 3.328914 4.134623 11.886416 1.529508 14 C 2.976505 5.407420 6.876361 10.042865 2.541839 15 C 1.301384 4.945009 6.490345 8.878687 2.539502 16 C 5.548847 4.139109 4.254007 12.994176 2.566539 17 C 5.484112 3.630456 4.466610 12.256801 2.548545 18 C 1.377973 6.117397 7.906079 6.863425 4.428354 19 C 6.873097 5.025319 4.696823 14.280704 3.858751 20 C 6.819293 4.602796 4.891043 13.600055 3.841610 21 C 6.177089 2.211266 1.325372 12.734206 3.512875 22 C 2.318872 6.444821 7.936800 7.764971 4.747951 23 C 7.395712 5.194954 4.979606 14.531220 4.325179 24 C 2.452686 6.938207 8.890380 5.399668 5.567465 25 C 6.593965 1.327925 1.355642 12.343216 4.068995 26 C 3.742656 7.995609 9.863082 4.835584 6.807082 27 C 2.837454 6.983367 9.106258 4.835966 5.722212 28 C 4.879076 8.940627 10.899187 3.515386 7.935329 29 C 4.221950 8.044031 10.216637 3.514519 7.022667 30 C 5.079090 8.969933 11.069651 2.592846 8.037551 31 C 6.469239 10.143306 12.273342 1.169490 9.363346 32 H 3.324356 4.945869 5.916928 10.938194 2.137572 33 H 3.112301 2.718730 4.223347 9.656589 2.161814 34 H 4.066629 3.309070 3.924195 11.201035 2.202361 35 H 2.752045 5.345874 7.080477 9.272735 2.816365 36 H 4.023615 5.499836 6.754153 11.014870 2.759748 37 H 3.183527 6.416970 7.837696 10.016494 3.494624 38 H 3.848413 2.036545 4.123269 9.901477 1.933713 39 H 5.242446 3.559094 4.831325 11.546902 2.716138 40 H 7.614864 5.836216 5.196313 15.126044 4.720003 41 H 7.550360 5.200592 5.515404 13.995619 4.713464 42 H 6.480383 3.238617 2.156080 13.286280 3.897697 43 H 3.361928 7.264567 8.658330 7.724207 5.755645 44 H 7.321754 2.102268 2.148518 12.603880 4.910070 45 H 4.100909 8.245201 9.945408 5.638852 7.038453 46 H 2.461049 6.383059 8.545085 5.654546 5.008139 47 H 5.844815 9.812845 11.704553 3.497491 8.886371 48 H 4.853836 8.324354 10.556914 3.495640 7.400323 11 12 13 14 15 11 C 0.000000 12 C 2.545334 0.000000 13 C 2.525430 2.527051 0.000000 14 C 1.524865 3.897459 3.047440 0.000000 15 C 1.501460 2.900349 3.863586 2.487722 0.000000 16 C 3.175580 3.077196 1.395158 3.821126 4.502914 17 C 3.561678 3.647747 1.396624 3.591196 4.895324 18 C 3.667855 4.465173 5.896809 4.266627 2.218642 19 C 4.455978 4.380375 2.452259 4.841780 5.842324 20 C 4.741365 4.805374 2.441104 4.652814 6.155523 21 C 4.798597 2.532082 3.406022 5.982957 5.410054 22 C 3.907410 4.485176 6.150280 4.791935 2.435335 23 C 5.077822 5.074124 2.795741 5.164347 6.528284 24 C 4.932428 5.641465 7.049981 5.295417 3.580019 25 C 5.598177 3.472828 4.017813 6.504772 6.180390 26 C 6.160017 6.687706 8.310179 6.611670 4.721862 27 C 5.227044 6.045844 7.131985 5.283632 4.131767 28 C 7.355669 7.865605 9.434822 7.671999 5.972255 29 C 6.590747 7.325731 8.410761 6.556545 5.515999 30 C 7.549326 8.154475 9.488164 7.656178 6.312976 31 C 8.920762 9.492436 10.793654 8.952349 7.719245 32 H 1.095862 2.801146 2.645567 2.150902 2.110003 33 H 2.852205 1.093742 3.456580 4.186526 2.642768 34 H 2.733438 1.090664 2.894042 4.204480 3.055662 35 H 2.162048 4.182768 3.502165 1.090986 2.748531 36 H 2.167794 4.228200 2.671654 1.092982 3.441522 37 H 2.163282 4.700651 3.999815 1.092161 2.728951 38 H 3.222203 2.433861 2.692281 3.769132 3.741889 39 H 3.743992 3.893869 2.131669 3.594021 4.909476 40 H 5.173024 5.056527 3.427959 5.629155 6.493672 41 H 5.621554 5.718160 3.426277 5.354433 7.007216 42 H 4.941326 2.866116 3.708760 6.203307 5.552254 43 H 4.942720 5.336939 7.144159 5.843064 3.495847 44 H 6.458143 4.456015 4.813007 7.234620 7.034375 45 H 6.337548 6.752593 8.532602 6.954159 4.842845 46 H 4.582160 5.547649 6.332900 4.472180 3.733364 47 H 8.292693 8.715678 10.397232 8.667848 6.866072 48 H 7.060870 7.837490 8.700667 6.854946 6.152411 16 17 18 19 20 16 C 0.000000 17 C 2.371341 0.000000 18 C 6.656567 6.785492 0.000000 19 C 1.385039 2.785723 8.014970 0.000000 20 C 2.757826 1.391143 8.125642 2.427381 0.000000 21 C 3.402045 4.126999 6.925031 4.114012 4.741138 22 C 6.649456 7.239772 1.376703 8.010809 8.519387 23 C 2.366287 2.385798 8.641055 1.387355 1.386598 24 C 7.941649 7.779526 1.463880 9.287657 9.147624 25 C 4.567190 4.128156 7.414642 5.156593 4.759616 26 C 9.123963 9.107446 2.503358 10.490200 10.477694 27 C 8.196532 7.623505 2.482288 9.483033 8.981753 28 C 10.336067 10.121253 3.772444 11.691516 11.500147 29 C 9.523878 8.803093 3.759310 10.793021 10.149131 30 C 10.524820 9.993368 4.270600 11.838390 11.359639 31 C 11.873942 11.218379 5.693944 13.172078 12.572906 32 H 2.772139 3.861132 4.307455 4.003836 4.835255 33 H 4.134292 4.466952 3.699659 5.457692 5.718996 34 H 2.952236 4.199332 4.726936 4.237141 5.201577 35 H 4.537965 3.777430 4.084460 5.554269 4.932943 36 H 3.347783 2.967023 5.334116 4.131367 3.813438 37 H 4.555309 4.597693 4.284861 5.519712 5.551027 38 H 3.973724 2.853342 4.934903 5.020722 4.165444 39 H 3.352958 1.084760 6.559269 3.870447 2.148373 40 H 2.153577 3.868421 8.680651 1.082753 3.412943 41 H 3.841404 2.165387 8.883595 3.402244 1.083672 42 H 3.307938 4.620437 7.162048 3.950960 5.120945 43 H 7.562614 8.271621 2.221464 8.915822 9.539928 44 H 5.448533 4.657807 8.147907 5.913376 5.172996 45 H 9.206960 9.459405 2.733615 10.582690 10.810476 46 H 7.470054 6.706882 2.674743 8.704352 8.043619 47 H 11.248096 11.131802 4.647523 12.615431 12.512370 48 H 9.895629 8.926774 4.628930 11.105504 10.232273 21 22 23 24 25 21 C 0.000000 22 C 6.830785 0.000000 23 C 4.712701 8.830763 0.000000 24 C 8.028572 2.531809 9.800416 0.000000 25 C 2.088017 7.664151 5.218639 8.242010 0.000000 26 C 8.987635 3.009873 11.079743 1.404596 9.261248 27 C 8.382493 3.777857 9.803268 1.404066 8.287801 28 C 10.113182 4.392571 12.197028 2.426397 10.192389 29 C 9.577533 4.954254 11.044858 2.426743 9.312771 30 C 10.390012 5.209893 12.190081 2.806823 10.223472 31 C 11.663802 6.608815 13.463967 4.230179 11.362824 32 H 4.769367 4.220703 4.865230 5.680619 5.927785 33 H 3.261420 3.777078 6.106421 4.772506 3.893303 34 H 2.650054 4.435239 5.188758 6.037648 4.135317 35 H 6.311234 4.899363 5.688793 4.866749 6.504404 36 H 5.949486 5.809700 4.298593 6.363674 6.447149 37 H 6.865242 4.714226 5.933441 5.295477 7.529795 38 H 3.739923 5.586768 5.063461 5.680931 3.226334 39 H 4.611016 7.203509 3.373346 7.386064 4.187516 40 H 4.581718 8.530276 2.162902 10.014659 5.867438 41 H 5.565144 9.384211 2.144957 9.807367 5.253990 42 H 1.081383 6.873634 4.810049 8.374290 3.149089 43 H 7.545280 1.080707 9.798933 2.938020 8.440634 44 H 3.132580 8.506051 5.763889 8.849615 1.081013 45 H 8.994550 2.702593 11.292888 2.164341 9.474846 46 H 7.864578 4.051346 8.925961 2.148186 7.686463 47 H 10.908061 5.048937 13.172305 3.409714 11.036899 48 H 10.014563 5.899607 11.226330 3.410425 9.560184 26 27 28 29 30 26 C 0.000000 27 C 2.414920 0.000000 28 C 1.383384 2.789129 0.000000 29 C 2.789056 1.384582 2.428084 0.000000 30 C 2.413503 2.413521 1.404912 1.403672 0.000000 31 C 3.714562 3.715086 2.451265 2.450636 1.423356 32 H 6.801577 6.138954 8.069402 7.517299 8.391084 33 H 5.747346 5.237020 6.895192 6.474692 7.219643 34 H 6.980707 6.633729 8.245554 7.953457 8.685440 35 H 6.244775 4.596352 7.173078 5.787479 6.985115 36 H 7.692321 6.284729 8.739617 7.524208 8.673930 37 H 6.527665 5.374586 7.590499 6.620278 7.638439 38 H 6.927994 5.495887 7.831771 6.592454 7.692295 39 H 8.742110 7.056989 9.650026 8.146772 9.392424 40 H 11.161126 10.312264 12.409128 11.648402 12.641531 41 H 11.164508 9.507698 12.112983 10.597540 11.862530 42 H 9.276656 8.867892 10.477336 10.116343 10.869405 43 H 2.893363 4.318027 4.226333 5.310341 5.280364 44 H 9.868021 8.764473 10.700749 9.687663 10.624676 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394357 1.084489 3.873550 2.145982 3.399667 47 H 2.146022 3.873877 1.084758 3.410533 2.159778 48 H 3.873968 2.147683 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786436 0.000000 33 H 8.546023 3.311435 0.000000 34 H 10.061505 2.564592 1.776588 0.000000 35 H 8.218705 3.060421 4.287598 4.715484 0.000000 36 H 9.943724 2.496132 4.740893 4.513047 1.773175 37 H 8.929282 2.486973 4.912016 4.842236 1.770631 38 H 8.879451 4.030813 2.561904 3.493680 3.465306 39 H 10.550891 4.311917 4.500788 4.652676 3.455692 40 H 14.000630 4.536969 6.138538 4.707787 6.437444 41 H 13.013009 5.810875 6.567343 6.204304 5.485121 42 H 12.187155 4.674127 3.656032 2.544589 6.692872 43 H 6.607759 5.157008 4.584929 5.190106 5.964502 44 H 11.681452 6.870134 4.781383 5.187322 7.118387 45 H 4.579977 6.829742 5.822125 6.887430 6.744343 46 H 4.593724 5.575008 4.866960 6.222551 3.671427 47 H 2.674471 8.946555 7.720813 9.032044 8.214219 48 H 2.673212 8.048975 7.046111 8.555374 5.969157 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969057 4.805278 0.000000 39 H 3.119316 4.649148 2.380488 0.000000 40 H 4.944834 6.183325 5.997502 4.953117 0.000000 41 H 4.480606 6.246543 4.717256 2.499218 4.300357 42 H 6.157209 6.977014 4.550358 5.269008 4.181123 43 H 6.856016 5.696123 6.559516 8.254955 9.369664 44 H 7.140018 8.291919 3.748244 4.555854 6.652959 45 H 8.034708 6.818819 7.355857 9.205082 11.167782 46 H 5.409704 4.671985 4.714829 6.089697 9.581668 47 H 9.745048 8.545755 8.813031 10.686412 13.296548 48 H 7.740565 6.970149 6.780488 8.170872 12.014708 41 42 43 44 45 41 H 0.000000 42 H 6.034234 0.000000 43 H 10.423555 7.522664 0.000000 44 H 5.465016 4.165544 9.284407 0.000000 45 H 11.571702 9.171453 2.215349 10.155014 0.000000 46 H 8.520400 8.398622 4.799544 8.139932 4.297837 47 H 13.147965 11.231882 4.669494 11.549705 2.454410 48 H 10.575646 10.629294 6.335629 9.837504 4.959397 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935781 0.0605602 0.0594171 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8996146028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000001 -0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3140 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000003292 -0.000001769 2 9 -0.000000218 -0.000002960 -0.000001863 3 9 -0.000000407 0.000001844 -0.000002788 4 8 0.000000429 0.000001371 0.000000935 5 7 -0.000001901 -0.000002046 0.000002276 6 7 -0.000000014 0.000000136 -0.000001152 7 7 -0.000001104 0.000000345 0.000005441 8 7 -0.000001085 -0.000002150 0.000003996 9 7 0.000000041 0.000003922 0.000002761 10 6 -0.000000424 0.000000496 -0.000000635 11 6 0.000000301 -0.000000792 -0.000002535 12 6 0.000000647 -0.000002459 0.000001060 13 6 0.000000386 0.000000250 0.000000006 14 6 0.000000239 0.000001885 -0.000003342 15 6 -0.000000403 -0.000001732 -0.000002447 16 6 0.000000697 -0.000000695 -0.000002432 17 6 0.000000331 0.000002519 -0.000000661 18 6 0.000000656 -0.000000806 -0.000000659 19 6 -0.000001014 -0.000000705 -0.000002983 20 6 0.000000502 0.000003170 -0.000001315 21 6 0.000001355 -0.000001676 0.000004910 22 6 -0.000000851 -0.000004511 -0.000001533 23 6 0.000001097 0.000001498 -0.000000697 24 6 -0.000000513 -0.000000535 -0.000000418 25 6 0.000000935 0.000000914 0.000005082 26 6 -0.000000454 -0.000001823 0.000000131 27 6 0.000000171 0.000001480 0.000001130 28 6 -0.000000079 -0.000000607 0.000000327 29 6 0.000000356 0.000002858 0.000000353 30 6 -0.000000112 0.000001923 0.000002084 31 6 0.000000777 0.000001361 0.000000961 32 1 -0.000000042 -0.000001762 -0.000003104 33 1 -0.000000135 -0.000001938 0.000002225 34 1 -0.000000433 -0.000003450 0.000000442 35 1 0.000000339 0.000002588 -0.000003093 36 1 0.000000299 0.000002004 -0.000004442 37 1 0.000000354 0.000000887 -0.000005350 38 1 -0.000000155 0.000001809 0.000002313 39 1 0.000000124 0.000003859 -0.000000118 40 1 0.000000118 -0.000001763 -0.000002823 41 1 0.000000509 0.000004750 -0.000000793 42 1 -0.000000540 -0.000004270 0.000002617 43 1 -0.000000532 -0.000005196 -0.000000977 44 1 -0.000000377 0.000001303 0.000006737 45 1 -0.000000279 -0.000003448 0.000000152 46 1 0.000000152 0.000002672 -0.000000347 47 1 -0.000000228 -0.000001700 0.000001209 48 1 0.000000408 0.000004470 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001178 RMS 0.000000271 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= -1.65D-10 DEPred=-2.16D-10 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.85D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00230 0.00358 0.00509 0.00562 Eigenvalues --- 0.00716 0.00989 0.01283 0.01469 0.01530 Eigenvalues --- 0.01678 0.01803 0.01892 0.02029 0.02042 Eigenvalues --- 0.02103 0.02112 0.02120 0.02129 0.02166 Eigenvalues --- 0.02171 0.02174 0.02193 0.02208 0.02213 Eigenvalues --- 0.02229 0.02238 0.02256 0.02260 0.02272 Eigenvalues --- 0.02363 0.02462 0.02484 0.02791 0.03637 Eigenvalues --- 0.03897 0.04938 0.05041 0.05215 0.05531 Eigenvalues --- 0.05628 0.05670 0.05874 0.06184 0.06781 Eigenvalues --- 0.07421 0.07590 0.08320 0.09278 0.12734 Eigenvalues --- 0.14864 0.15483 0.15673 0.15991 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16008 Eigenvalues --- 0.16025 0.16039 0.16138 0.16266 0.17207 Eigenvalues --- 0.17660 0.19106 0.19730 0.21587 0.22024 Eigenvalues --- 0.22584 0.22913 0.23036 0.23378 0.23966 Eigenvalues --- 0.24167 0.24347 0.24546 0.24891 0.24977 Eigenvalues --- 0.25035 0.25183 0.25712 0.26189 0.27055 Eigenvalues --- 0.27687 0.28248 0.29143 0.29886 0.31025 Eigenvalues --- 0.31891 0.32341 0.32976 0.33656 0.34364 Eigenvalues --- 0.34400 0.34523 0.34609 0.34870 0.35249 Eigenvalues --- 0.35323 0.35380 0.35407 0.35508 0.35556 Eigenvalues --- 0.35635 0.35713 0.35866 0.35934 0.36293 Eigenvalues --- 0.36877 0.40286 0.41462 0.42060 0.42190 Eigenvalues --- 0.42504 0.42966 0.44515 0.45085 0.46006 Eigenvalues --- 0.46237 0.46691 0.46955 0.47055 0.47554 Eigenvalues --- 0.47805 0.48206 0.48524 0.50593 0.50775 Eigenvalues --- 0.52153 0.52922 0.54446 0.55800 0.60010 Eigenvalues --- 0.62726 0.64022 1.22298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.32540857D-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= 1.44126697D-03 Quartic linear search produced a step of -0.11823. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23214 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54013 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 0.00000 2.73793 R9 2.54291 -0.00000 -0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 -0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 -0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 -0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 -0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 -0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 -0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 -0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 -0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 -0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 -0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 -0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 -0.00000 0.00000 0.00000 1.91215 A5 2.26728 0.00000 -0.00000 0.00000 0.00000 2.26728 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78024 0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 -0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 -0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 0.00000 1.93296 A12 1.92262 -0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 -0.00000 0.00000 0.00000 1.93832 A16 1.95790 -0.00000 -0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 -0.00000 0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90627 -0.00000 0.00000 0.00000 0.00000 1.90627 A20 1.87854 0.00000 -0.00000 -0.00000 -0.00000 1.87854 A21 1.93247 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 -0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 -0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 -0.00000 0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 -0.00000 0.00000 0.00000 2.14030 A28 2.11314 0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89482 -0.00000 -0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 -0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 -0.00000 0.00000 0.00000 1.98692 A37 2.11147 -0.00000 -0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 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0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 0.00000 -0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 -0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 -0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 -0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 -0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.097101D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761946 -1.455970 2.590372 2 9 0 -3.561560 -1.046838 1.719228 3 9 0 -6.947956 -0.992602 -1.521402 4 8 0 -0.807805 0.398153 -1.194897 5 7 0 -2.256769 1.996809 0.866907 6 7 0 1.600794 -1.023314 0.196131 7 7 0 -2.030639 2.790699 -0.215330 8 7 0 -3.938317 3.410103 0.846237 9 7 0 8.794283 0.587412 -1.735584 10 6 0 -1.523845 -0.145811 -0.105955 11 6 0 -0.842232 -1.501014 0.250471 12 6 0 -1.428049 0.829455 1.089784 13 6 0 -2.985931 -0.386782 -0.484946 14 6 0 -0.760041 -2.410787 -0.970500 15 6 0 0.517357 -1.309149 0.857998 16 6 0 -3.939318 -0.824018 0.435023 17 6 0 -3.439396 -0.163276 -1.786858 18 6 0 2.690204 -0.895048 1.030124 19 6 0 -5.271885 -1.034817 0.121715 20 6 0 -4.766096 -0.362143 -2.155095 21 6 0 -3.399976 2.371748 1.469632 22 6 0 2.418171 -1.093318 2.365039 23 6 0 -5.660588 -0.795954 -1.188479 24 6 0 3.998436 -0.576516 0.455657 25 6 0 -3.068458 3.618034 -0.172525 26 6 0 5.138328 -0.426559 1.262534 27 6 0 4.131927 -0.414755 -0.932656 28 6 0 6.369660 -0.127764 0.707291 29 6 0 5.358906 -0.115964 -1.500384 30 6 0 6.490983 0.030029 -0.683450 31 6 0 7.755490 0.336286 -1.260659 32 1 0 -1.480907 -1.969987 1.007486 33 1 0 -0.388120 1.150035 1.199551 34 1 0 -1.755033 0.369034 2.022866 35 1 0 -0.120076 -1.965628 -1.733737 36 1 0 -1.752149 -2.572901 -1.399512 37 1 0 -0.343167 -3.381835 -0.694640 38 1 0 -1.067668 1.334299 -1.263714 39 1 0 -2.718102 0.171312 -2.524754 40 1 0 -5.976009 -1.369986 0.872864 41 1 0 -5.106228 -0.186464 -3.168896 42 1 0 -3.783585 1.870491 2.347684 43 1 0 3.092358 -1.056878 3.208883 44 1 0 -3.189167 4.403532 -0.905335 45 1 0 5.064225 -0.544005 2.339114 46 1 0 3.253674 -0.528073 -1.558713 47 1 0 7.242978 -0.014551 1.340694 48 1 0 5.450951 0.006098 -2.574485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.750084 4.687462 0.000000 4 O 4.497794 4.261842 6.304146 0.000000 5 N 4.899455 3.419462 6.053745 2.984332 0.000000 6 N 2.573566 5.382404 8.719632 3.123600 4.944884 7 N 5.805574 4.562118 6.340283 2.859922 1.361114 8 N 6.986640 4.557233 5.835019 4.799810 2.196685 9 N 9.349210 12.933420 15.822781 9.619160 11.440503 10 C 3.769819 2.880178 5.669349 1.412235 2.464642 11 C 2.837350 3.123823 6.377921 2.386862 3.823045 12 C 3.503000 2.910076 6.372406 2.406345 1.448851 13 C 4.964607 2.371794 4.139916 2.421649 2.835611 14 C 3.988475 4.116250 6.372208 2.818294 5.004315 15 C 1.755705 4.177091 7.841724 2.980824 4.315694 16 C 5.210257 1.357031 3.592759 3.735869 3.312787 17 C 6.203424 3.617768 3.615002 2.755157 3.620365 18 C 2.543066 6.291459 9.970653 4.342713 5.732541 19 C 6.532898 2.340385 2.347515 4.869793 4.340160 20 C 7.367168 4.114620 2.357872 4.143440 4.581907 21 C 5.764466 3.431492 5.731780 4.208818 1.345651 22 C 1.710372 6.014684 10.140952 5.030363 5.800720 23 C 7.480928 3.594944 1.344182 4.997543 4.859024 24 C 3.975589 7.679281 11.131279 5.174385 6.776335 25 C 6.931890 5.057955 6.174782 4.064902 2.089886 26 C 4.687810 8.733921 12.415674 6.486572 7.792092 27 C 4.985240 8.162215 11.110550 5.013037 7.061835 28 C 6.062721 10.024862 13.530481 7.443851 8.885639 29 C 6.297772 9.529278 12.338062 6.195640 8.250235 30 C 6.763724 10.391637 13.503815 7.325940 9.099176 31 C 8.182437 11.784243 14.765678 8.563771 10.369629 32 H 2.792872 2.384932 6.102391 3.303278 4.044403 33 H 3.169905 3.894488 7.417946 2.544572 2.078347 34 H 3.160361 2.315260 6.432910 3.354414 2.058552 35 H 4.442480 4.960944 6.900131 2.520075 5.199011 36 H 4.846379 3.915276 5.432183 3.124231 5.125773 37 H 3.965038 4.651562 7.072143 3.841152 5.918624 38 H 5.097751 4.559304 6.329190 0.973979 2.528325 39 H 6.397131 4.495186 4.500342 2.338634 3.879257 40 H 6.953939 2.578821 2.611438 5.840572 5.016781 41 H 8.319632 5.198077 2.599241 4.766014 5.401278 42 H 5.637916 2.992500 5.760240 4.855196 2.130686 43 H 2.443900 6.818636 11.098992 6.059840 6.589615 44 H 7.884480 6.060820 6.605020 4.668811 3.130898 45 H 4.405044 8.662637 12.625265 6.917921 7.887971 46 H 4.927941 7.580332 10.212268 4.181610 6.528679 47 H 6.755972 10.860339 14.509679 8.450719 9.721895 48 H 7.127423 10.038426 12.483560 6.420981 8.672662 6 7 8 9 10 6 N 0.000000 7 N 5.282357 0.000000 8 N 7.124575 2.269321 0.000000 9 N 7.620515 11.150990 13.294828 0.000000 10 C 3.259545 2.981928 4.402371 10.471727 0.000000 11 C 2.489885 4.477508 5.836072 10.058248 1.558271 12 C 3.661319 2.431649 3.608393 10.608362 1.545999 13 C 4.680500 3.328913 4.134661 11.886403 1.529508 14 C 2.976517 5.407417 6.876389 10.042891 2.541840 15 C 1.301386 4.945005 6.490339 8.878689 2.539501 16 C 5.548840 4.139105 4.254042 12.994162 2.566540 17 C 5.484106 3.630463 4.466671 12.256796 2.548544 18 C 1.377974 6.117372 7.906037 6.863425 4.428345 19 C 6.873091 5.025320 4.696876 14.280695 3.858752 20 C 6.819288 4.602806 4.891120 13.600055 3.841610 21 C 6.177050 2.211266 1.325373 12.734096 3.512897 22 C 2.318872 6.444827 7.936781 7.764970 4.747954 23 C 7.395708 5.194961 4.979679 14.531218 4.325180 24 C 2.452686 6.938163 8.890316 5.399668 5.567450 25 C 6.593931 1.327924 1.355642 12.343113 4.069004 26 C 3.742657 7.995556 9.862999 4.835581 6.807065 27 C 2.837453 6.983317 9.106197 4.835969 5.722195 28 C 4.879076 8.940565 10.899092 3.515382 7.935309 29 C 4.221949 8.043969 10.216561 3.514523 7.022648 30 C 5.079089 8.969865 11.069559 2.592846 8.037530 31 C 6.469238 10.143233 12.273242 1.169490 9.363323 32 H 3.324359 4.945868 5.916944 10.938201 2.137571 33 H 3.112246 2.718737 4.223343 9.656505 2.161813 34 H 4.066591 3.309069 3.924192 11.200968 2.202361 35 H 2.752043 5.345882 7.080516 9.272745 2.816376 36 H 4.023621 5.499823 6.754188 11.014887 2.759743 37 H 3.183563 6.416967 7.837717 10.016559 3.494624 38 H 3.848399 2.036547 4.123284 9.901443 1.933709 39 H 5.242443 3.559106 4.831384 11.546901 2.716138 40 H 7.614859 5.836215 5.196359 15.126034 4.720005 41 H 7.550356 5.200606 5.515488 13.995623 4.713463 42 H 6.480341 3.238617 2.156081 13.286163 3.897723 43 H 3.361928 7.264584 8.658314 7.724208 5.755651 44 H 7.321722 2.102267 2.148518 12.603775 4.910074 45 H 4.100911 8.245152 9.945321 5.638847 7.038437 46 H 2.461048 6.383016 8.545042 5.654550 5.008125 47 H 5.844816 9.812778 11.704447 3.497483 8.886350 48 H 4.853835 8.324290 10.556843 3.495647 7.400304 11 12 13 14 15 11 C 0.000000 12 C 2.545332 0.000000 13 C 2.525429 2.527054 0.000000 14 C 1.524865 3.897458 3.047449 0.000000 15 C 1.501460 2.900337 3.863584 2.487721 0.000000 16 C 3.175582 3.077199 1.395158 3.821143 4.502911 17 C 3.561672 3.647753 1.396625 3.591196 4.895322 18 C 3.667855 4.465140 5.896802 4.266633 2.218642 19 C 4.455978 4.380381 2.452259 4.841794 5.842319 20 C 4.741358 4.805383 2.441105 4.652814 6.155519 21 C 4.798613 2.532084 3.406068 5.982988 5.410046 22 C 3.907409 4.485169 6.150278 4.791929 2.435334 23 C 5.077818 5.074133 2.795742 5.164355 6.528280 24 C 4.932430 5.641419 7.049972 5.295430 3.580020 25 C 5.598183 3.472829 4.017831 6.504786 6.180386 26 C 6.160018 6.687654 8.310165 6.611684 4.721863 27 C 5.227045 6.045796 7.131979 5.283647 4.131767 28 C 7.355671 7.865548 9.434808 7.672015 5.972256 29 C 6.590748 7.325677 8.410752 6.556561 5.516000 30 C 7.549327 8.154416 9.488152 7.656195 6.312976 31 C 8.920763 9.492375 10.793640 8.952367 7.719245 32 H 1.095862 2.801150 2.645560 2.150903 2.110002 33 H 2.852198 1.093743 3.456582 4.186515 2.642752 34 H 2.733435 1.090664 2.894044 4.204481 3.055646 35 H 2.162049 4.182769 3.502193 1.090987 2.748522 36 H 2.167795 4.228199 2.671660 1.092982 3.441522 37 H 2.163281 4.700649 3.999814 1.092161 2.728957 38 H 3.222201 2.433864 2.692272 3.769122 3.741896 39 H 3.743986 3.893877 2.131670 3.594015 4.909477 40 H 5.173027 5.056534 3.427960 5.629172 6.493667 41 H 5.621546 5.718169 3.426278 5.354428 7.007211 42 H 4.941347 2.866116 3.708817 6.203347 5.552241 43 H 4.942718 5.336938 7.144158 5.843055 3.495845 44 H 6.458146 4.456015 4.813018 7.234628 7.034372 45 H 6.337550 6.752543 8.532587 6.954171 4.842847 46 H 4.582162 5.547607 6.332898 4.472193 3.733364 47 H 8.292695 8.715619 10.397215 8.667865 6.866074 48 H 7.060872 7.837437 8.700661 6.854963 6.152412 16 17 18 19 20 16 C 0.000000 17 C 2.371341 0.000000 18 C 6.656557 6.785490 0.000000 19 C 1.385039 2.785723 8.014961 0.000000 20 C 2.757826 1.391143 8.125639 2.427381 0.000000 21 C 3.402092 4.127061 6.924984 4.114074 4.741212 22 C 6.649447 7.239773 1.376703 8.010798 8.519385 23 C 2.366288 2.385798 8.641050 1.387355 1.386598 24 C 7.941638 7.779523 1.463880 9.287648 9.147622 25 C 4.567202 4.128192 7.414611 5.156616 4.759660 26 C 9.123947 9.107440 2.503359 10.490185 10.477688 27 C 8.196525 7.623505 2.482287 9.483029 8.981755 28 C 10.336050 10.121246 3.772445 11.691502 11.500141 29 C 9.523870 8.803091 3.759310 10.793016 10.149133 30 C 10.524806 9.993363 4.270599 11.838380 11.359637 31 C 11.873928 11.218374 5.693943 13.172068 12.572904 32 H 2.772137 3.861119 4.307456 4.003829 4.835240 33 H 4.134295 4.466958 3.699615 5.457698 5.719004 34 H 2.952240 4.199337 4.726898 4.237148 5.201585 35 H 4.537995 3.777457 4.084451 5.554300 4.932971 36 H 3.347808 2.967007 5.334119 4.131390 3.813428 37 H 4.555312 4.597684 4.284887 5.519710 5.551015 38 H 3.973715 2.853332 4.934905 5.020713 4.165434 39 H 3.352958 1.084760 6.559272 3.870446 2.148372 40 H 2.153578 3.868420 8.680642 1.082753 3.412942 41 H 3.841404 2.165386 8.883593 3.402244 1.083672 42 H 3.308006 4.620510 7.161991 3.951049 5.121035 43 H 7.562604 8.271624 2.221465 8.915809 9.539927 44 H 5.448538 4.657836 8.147880 5.913390 5.173032 45 H 9.206941 9.459396 2.733617 10.582671 10.810467 46 H 7.470053 6.706885 2.674742 8.704354 8.043625 47 H 11.248076 11.131793 4.647524 12.615413 12.512362 48 H 9.895624 8.926775 4.628930 11.105503 10.232279 21 22 23 24 25 21 C 0.000000 22 C 6.830759 0.000000 23 C 4.712776 8.830757 0.000000 24 C 8.028505 2.531809 9.800412 0.000000 25 C 2.088016 7.664148 5.218677 8.241957 0.000000 26 C 8.987549 3.009874 11.079734 1.404597 9.261180 27 C 8.382431 3.777856 9.803270 1.404066 8.287745 28 C 10.113086 4.392572 12.197020 2.426398 10.192309 29 C 9.577459 4.954254 11.044859 2.426744 9.312702 30 C 10.389922 5.209893 12.190077 2.806823 10.223391 31 C 11.663705 6.608814 13.463964 4.230178 11.362735 32 H 4.769389 4.220700 4.865218 5.680622 5.927792 33 H 3.261411 3.777071 6.106429 4.772445 3.893304 34 H 2.650051 4.435221 5.188766 6.037599 4.135315 35 H 6.311272 4.899345 5.688824 4.866746 6.504431 36 H 5.949528 5.809697 4.298601 6.363681 6.447158 37 H 6.865265 4.714226 5.933433 5.295517 7.529806 38 H 3.739938 5.586792 5.063452 5.680921 3.226344 39 H 4.611073 7.203517 3.373345 7.386066 4.187556 40 H 4.581774 8.530263 2.162901 10.014649 5.867456 41 H 5.565222 9.384211 2.144958 9.807366 5.254042 42 H 1.081383 6.873591 4.810147 8.374214 3.149089 43 H 7.545255 1.080707 9.798925 2.938022 8.440638 44 H 3.132580 8.506054 5.763917 8.849566 1.081013 45 H 8.994460 2.702595 11.292874 2.164341 9.474779 46 H 7.864534 4.051345 8.925967 2.148186 7.686421 47 H 10.907956 5.048939 13.172294 3.409714 11.036812 48 H 10.014494 5.899607 11.226335 3.410426 9.560116 26 27 28 29 30 26 C 0.000000 27 C 2.414920 0.000000 28 C 1.383384 2.789129 0.000000 29 C 2.789057 1.384583 2.428085 0.000000 30 C 2.413503 2.413521 1.404912 1.403672 0.000000 31 C 3.714562 3.715085 2.451264 2.450636 1.423356 32 H 6.801580 6.138957 8.069406 7.517303 8.391088 33 H 5.747282 5.236955 6.895121 6.474621 7.219568 34 H 6.980651 6.633681 8.245495 7.953404 8.685381 35 H 6.244772 4.596353 7.173077 5.787482 6.985116 36 H 7.692331 6.284735 8.739628 7.524215 8.673939 37 H 6.527708 5.374632 7.590549 6.620329 7.638490 38 H 6.927982 5.495869 7.831753 6.592430 7.692271 39 H 8.742110 7.056992 9.650025 8.146773 9.392422 40 H 11.161110 10.312261 12.409113 11.648397 12.641520 41 H 11.164504 9.507702 12.112981 10.597544 11.862530 42 H 9.276558 8.867824 10.477228 10.116263 10.869306 43 H 2.893367 4.318028 4.226337 5.310344 5.280367 44 H 9.867959 8.764420 10.700673 9.687594 10.624598 45 H 1.085500 3.404462 2.130789 3.874507 3.391319 46 H 3.394357 1.084489 3.873551 2.145981 3.399666 47 H 2.146022 3.873877 1.084758 3.410533 2.159778 48 H 3.873969 2.147684 3.410572 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545947 3.311436 0.000000 34 H 10.061444 2.564598 1.776587 0.000000 35 H 8.218707 3.060422 4.287585 4.715485 0.000000 36 H 9.943734 2.496141 4.740882 4.513055 1.773175 37 H 8.929336 2.486965 4.912008 4.842233 1.770631 38 H 8.879423 4.030809 2.561916 3.493682 3.465310 39 H 10.550890 4.311905 4.500796 4.652682 3.455714 40 H 14.000619 4.536966 6.138545 4.707795 6.437477 41 H 13.013010 5.810858 6.567351 6.204312 5.485146 42 H 12.187050 4.674156 3.656015 2.544584 6.692915 43 H 6.607762 5.157002 4.584933 5.190092 5.964482 44 H 11.681364 6.870137 4.781386 5.187319 7.118411 45 H 4.579976 6.829745 5.822065 6.887375 6.744339 46 H 4.593724 5.575011 4.866902 6.222511 3.671428 47 H 2.674470 8.946560 7.720741 9.031982 8.214219 48 H 2.673212 8.048980 7.046041 8.555323 5.969162 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969027 4.805275 0.000000 39 H 3.119285 4.649138 2.380482 0.000000 40 H 4.944865 6.183325 5.997494 4.953117 0.000000 41 H 4.480586 6.246527 4.717246 2.499214 4.300356 42 H 6.157268 6.977044 4.550374 5.269072 4.181209 43 H 6.856010 5.696116 6.559548 8.254967 9.369648 44 H 7.140018 8.291926 3.748251 4.555887 6.652968 45 H 8.034719 6.818858 7.355849 9.205080 11.167762 46 H 5.409707 4.672027 4.714812 6.089702 9.581671 47 H 9.745060 8.545804 8.813012 10.686409 13.296529 48 H 7.740571 6.970201 6.780460 8.170874 12.014709 41 42 43 44 45 41 H 0.000000 42 H 6.034327 0.000000 43 H 10.423555 7.522616 0.000000 44 H 5.465061 4.165544 9.284419 0.000000 45 H 11.571695 9.171348 2.215355 10.154953 0.000000 46 H 8.520408 8.398575 4.799544 8.139891 4.297837 47 H 13.147960 11.231764 4.669500 11.549622 2.454410 48 H 10.575653 10.629222 6.335631 9.837435 4.959398 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478943 4.305858 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935756 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8993986791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2070 97. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000004554 -0.000001673 2 9 -0.000000076 -0.000003001 -0.000001882 3 9 -0.000000653 0.000001832 -0.000002843 4 8 0.000000557 0.000002460 0.000000263 5 7 -0.000001678 -0.000001702 0.000004018 6 7 -0.000000858 -0.000000868 -0.000000259 7 7 -0.000001277 0.000000115 0.000004788 8 7 0.000000236 -0.000001438 0.000005002 9 7 -0.000000465 0.000002550 0.000002577 10 6 -0.000000880 -0.000000056 0.000000422 11 6 0.000000539 -0.000000762 -0.000002536 12 6 0.000000882 -0.000002399 0.000000930 13 6 0.000000209 0.000000487 -0.000000665 14 6 0.000000215 0.000001834 -0.000003407 15 6 0.000000396 -0.000000432 -0.000003308 16 6 0.000000821 -0.000000705 -0.000002028 17 6 0.000000444 0.000002620 -0.000000504 18 6 0.000000779 -0.000001081 -0.000000746 19 6 -0.000001368 -0.000000643 -0.000003292 20 6 0.000000209 0.000002985 -0.000001245 21 6 0.000000989 -0.000003165 0.000003270 22 6 -0.000000914 -0.000003603 -0.000001262 23 6 0.000001611 0.000001616 -0.000000721 24 6 -0.000000398 -0.000000618 -0.000000465 25 6 0.000000121 0.000000845 0.000004370 26 6 -0.000000246 -0.000001586 -0.000000254 27 6 0.000000044 0.000001567 0.000000678 28 6 -0.000000657 -0.000000929 0.000000258 29 6 0.000000397 0.000002652 0.000001265 30 6 0.000000009 0.000000978 0.000001348 31 6 0.000001328 0.000003930 0.000001573 32 1 -0.000000168 -0.000001949 -0.000002964 33 1 -0.000000240 -0.000001824 0.000002106 34 1 -0.000000552 -0.000003552 0.000000584 35 1 0.000000223 0.000002643 -0.000002930 36 1 0.000000257 0.000001993 -0.000004358 37 1 0.000000362 0.000000877 -0.000005406 38 1 0.000000177 0.000001922 0.000002073 39 1 0.000000256 0.000003795 0.000000034 40 1 0.000000271 -0.000001784 -0.000002693 41 1 0.000000418 0.000004754 -0.000000766 42 1 -0.000000760 -0.000004228 0.000002536 43 1 -0.000000220 -0.000004983 -0.000000984 44 1 -0.000000436 0.000001502 0.000006746 45 1 -0.000000365 -0.000003507 0.000000394 46 1 0.000000203 0.000002707 -0.000000258 47 1 -0.000000094 -0.000001727 0.000001272 48 1 0.000000398 0.000004432 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000002089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001204 RMS 0.000000277 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -7.37D-11 DEPred=-1.10D-10 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.56D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00228 0.00356 0.00512 0.00544 Eigenvalues --- 0.00715 0.00985 0.01292 0.01455 0.01529 Eigenvalues --- 0.01659 0.01803 0.01900 0.02030 0.02042 Eigenvalues --- 0.02101 0.02118 0.02125 0.02132 0.02171 Eigenvalues --- 0.02171 0.02176 0.02194 0.02208 0.02213 Eigenvalues --- 0.02228 0.02239 0.02256 0.02261 0.02272 Eigenvalues --- 0.02361 0.02462 0.02503 0.02796 0.03660 Eigenvalues --- 0.03938 0.04942 0.05067 0.05340 0.05556 Eigenvalues --- 0.05628 0.05673 0.05881 0.06200 0.06792 Eigenvalues --- 0.07551 0.07633 0.08353 0.09271 0.12729 Eigenvalues --- 0.14567 0.15532 0.15862 0.15995 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16015 Eigenvalues --- 0.16038 0.16064 0.16133 0.16261 0.17239 Eigenvalues --- 0.17551 0.19089 0.19848 0.21240 0.22042 Eigenvalues --- 0.22532 0.22945 0.23243 0.23372 0.23969 Eigenvalues --- 0.24188 0.24366 0.24538 0.24923 0.24983 Eigenvalues --- 0.25052 0.25226 0.25736 0.26189 0.27151 Eigenvalues --- 0.27725 0.28241 0.29340 0.29941 0.31278 Eigenvalues --- 0.31909 0.32366 0.33028 0.33552 0.34367 Eigenvalues --- 0.34426 0.34529 0.34607 0.34867 0.35287 Eigenvalues --- 0.35334 0.35381 0.35422 0.35516 0.35565 Eigenvalues --- 0.35646 0.35726 0.35871 0.35949 0.36281 Eigenvalues --- 0.36836 0.40424 0.41468 0.42022 0.42232 Eigenvalues --- 0.42848 0.43303 0.44725 0.45090 0.45998 Eigenvalues --- 0.46230 0.46667 0.46881 0.47058 0.47545 Eigenvalues --- 0.47874 0.48227 0.48605 0.50373 0.51153 Eigenvalues --- 0.52119 0.52910 0.54468 0.55821 0.59812 Eigenvalues --- 0.62384 0.66496 1.22865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.71189874D-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= 1.41763012D-03 Quartic linear search produced a step of -0.21847. Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31780 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 -0.00000 0.00000 0.00000 2.56442 R4 2.54013 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 -0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 -0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 -0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 -0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 -0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 -0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 -0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 -0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 -0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 0.00000 2.62888 R31 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 -0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 -0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.86442 A3 2.09120 -0.00000 -0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 -0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 -0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 -0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90627 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 -0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 0.00000 1.89962 A27 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 -0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 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-0.00000 0.00095 D118 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.964189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761946 -1.455977 2.590369 2 9 0 -3.561561 -1.046830 1.719227 3 9 0 -6.947954 -0.992621 -1.521407 4 8 0 -0.807804 0.398158 -1.194897 5 7 0 -2.256772 1.996811 0.866908 6 7 0 1.600793 -1.023310 0.196131 7 7 0 -2.030644 2.790701 -0.215329 8 7 0 -3.938306 3.410121 0.846252 9 7 0 8.794287 0.587392 -1.735587 10 6 0 -1.523847 -0.145809 -0.105956 11 6 0 -0.842233 -1.501011 0.250469 12 6 0 -1.428052 0.829455 1.089784 13 6 0 -2.985931 -0.386783 -0.484949 14 6 0 -0.760044 -2.410786 -0.970501 15 6 0 0.517356 -1.309145 0.857996 16 6 0 -3.939318 -0.824017 0.435020 17 6 0 -3.439395 -0.163287 -1.786863 18 6 0 2.690203 -0.895043 1.030124 19 6 0 -5.271885 -1.034822 0.121713 20 6 0 -4.766094 -0.362159 -2.155100 21 6 0 -3.399972 2.371758 1.469640 22 6 0 2.418169 -1.093315 2.365039 23 6 0 -5.660586 -0.795967 -1.188482 24 6 0 3.998435 -0.576513 0.455658 25 6 0 -3.068454 3.618046 -0.172517 26 6 0 5.138328 -0.426561 1.262533 27 6 0 4.131926 -0.414749 -0.932655 28 6 0 6.369661 -0.127769 0.707291 29 6 0 5.358905 -0.115959 -1.500383 30 6 0 6.490983 0.030029 -0.683449 31 6 0 7.755491 0.336287 -1.260659 32 1 0 -1.480907 -1.969984 1.007485 33 1 0 -0.388123 1.150036 1.199553 34 1 0 -1.755038 0.369033 2.022864 35 1 0 -0.120080 -1.965628 -1.733739 36 1 0 -1.752152 -2.572901 -1.399511 37 1 0 -0.343169 -3.381833 -0.694641 38 1 0 -1.067669 1.334303 -1.263714 39 1 0 -2.718102 0.171298 -2.524761 40 1 0 -5.976007 -1.369990 0.872864 41 1 0 -5.106227 -0.186487 -3.168902 42 1 0 -3.783582 1.870502 2.347691 43 1 0 3.092355 -1.056877 3.208883 44 1 0 -3.189163 4.403547 -0.905325 45 1 0 5.064226 -0.544011 2.339113 46 1 0 3.253672 -0.528063 -1.558712 47 1 0 7.242979 -0.014560 1.340693 48 1 0 5.450950 0.006107 -2.574484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429334 0.000000 3 F 8.750083 4.687463 0.000000 4 O 4.497796 4.261841 6.304151 0.000000 5 N 4.899462 3.419455 6.053754 2.984333 0.000000 6 N 2.573566 5.382404 8.719630 3.123599 4.944885 7 N 5.805581 4.562110 6.340291 2.859922 1.361114 8 N 6.986646 4.557240 5.835060 4.799818 2.196685 9 N 9.349211 12.933422 15.822783 9.619164 11.440514 10 C 3.769822 2.880176 5.669350 1.412235 2.464643 11 C 2.837349 3.123824 6.377918 2.386862 3.823046 12 C 3.503006 2.910069 6.372409 2.406344 1.448852 13 C 4.964609 2.371794 4.139917 2.421651 2.835615 14 C 3.988472 4.116250 6.372199 2.818297 5.004316 15 C 1.755705 4.177091 7.841721 2.980822 4.315694 16 C 5.210258 1.357031 3.592760 3.735870 3.312788 17 C 6.203425 3.617768 3.615003 2.755162 3.620376 18 C 2.543066 6.291459 9.970652 4.342711 5.732541 19 C 6.532898 2.340386 2.347516 4.869796 4.340163 20 C 7.367167 4.114619 2.357872 4.143445 4.581918 21 C 5.764473 3.431494 5.731805 4.208823 1.345651 22 C 1.710372 6.014682 10.140949 5.030361 5.800720 23 C 7.480926 3.594943 1.344182 4.997547 4.859032 24 C 3.975589 7.679279 11.131278 5.174383 6.776337 25 C 6.931899 5.057956 6.174809 4.064908 2.089888 26 C 4.687810 8.733920 12.415674 6.486571 7.792096 27 C 4.985240 8.162214 11.110549 5.013035 7.061835 28 C 6.062721 10.024862 13.530481 7.443851 8.885644 29 C 6.297772 9.529277 12.338061 6.195639 8.250237 30 C 6.763724 10.391637 13.503815 7.325940 9.099180 31 C 8.182438 11.784243 14.765679 8.563771 10.369634 32 H 2.792868 2.384935 6.102388 3.303279 4.044403 33 H 3.169911 3.894481 7.417950 2.544572 2.078348 34 H 3.160369 2.315251 6.432910 3.354413 2.058552 35 H 4.442480 4.960943 6.900122 2.520079 5.199014 36 H 4.846376 3.915276 5.432172 3.124236 5.125775 37 H 3.965033 4.651564 7.072133 3.841155 5.918626 38 H 5.097755 4.559301 6.329197 0.973979 2.528326 39 H 6.397134 4.495186 4.500342 2.338641 3.879271 40 H 6.953936 2.578820 2.611440 5.840574 5.016781 41 H 8.319631 5.198076 2.599240 4.766020 5.401291 42 H 5.637923 2.992505 5.760264 4.855202 2.130685 43 H 2.443900 6.818634 11.098990 6.059839 6.589615 44 H 7.884488 6.060822 6.605051 4.668818 3.130900 45 H 4.405045 8.662637 12.625265 6.917922 7.887977 46 H 4.927940 7.580330 10.212266 4.181607 6.528677 47 H 6.755972 10.860338 14.509679 8.450719 9.721901 48 H 7.127422 10.038425 12.483559 6.420978 8.672662 6 7 8 9 10 6 N 0.000000 7 N 5.282359 0.000000 8 N 7.124577 2.269319 0.000000 9 N 7.620515 11.151004 13.294834 0.000000 10 C 3.259546 2.981928 4.402381 10.471732 0.000000 11 C 2.489885 4.477508 5.836081 10.058248 1.558271 12 C 3.661320 2.431649 3.608396 10.608371 1.545999 13 C 4.680499 3.328914 4.134682 11.886406 1.529508 14 C 2.976519 5.407418 6.876402 10.042891 2.541840 15 C 1.301385 4.945004 6.490342 8.878689 2.539500 16 C 5.548839 4.139103 4.254062 12.994164 2.566539 17 C 5.484105 3.630474 4.466705 12.256799 2.548544 18 C 1.377974 6.117374 7.906035 6.863426 4.428346 19 C 6.873091 5.025322 4.696904 14.280698 3.858752 20 C 6.819286 4.602817 4.891160 13.600058 3.841610 21 C 6.177052 2.211264 1.325373 12.734103 3.512904 22 C 2.318872 6.444829 7.936777 7.764972 4.747955 23 C 7.395706 5.194968 4.979716 14.531221 4.325180 24 C 2.452685 6.938166 8.890313 5.399669 5.567451 25 C 6.593934 1.327924 1.355642 12.343123 4.069011 26 C 3.742656 7.995562 9.862997 4.835583 6.807067 27 C 2.837452 6.983318 9.106195 4.835969 5.722195 28 C 4.879075 8.940571 10.899090 3.515383 7.935311 29 C 4.221949 8.043971 10.216559 3.514523 7.022648 30 C 5.079089 8.969871 11.069557 2.592847 8.037532 31 C 6.469238 10.143239 12.273240 1.169490 9.363325 32 H 3.324359 4.945868 5.916954 10.938200 2.137571 33 H 3.112247 2.718740 4.223340 9.656515 2.161814 34 H 4.066593 3.309070 3.924194 11.200977 2.202360 35 H 2.752048 5.345885 7.080528 9.272748 2.816377 36 H 4.023624 5.499824 6.754204 11.014889 2.759743 37 H 3.183566 6.416969 7.837729 10.016557 3.494625 38 H 3.848400 2.036547 4.123291 9.901450 1.933710 39 H 5.242442 3.559121 4.831418 11.546906 2.716140 40 H 7.614858 5.836214 5.196383 15.126035 4.720004 41 H 7.550353 5.200620 5.515532 13.995627 4.713463 42 H 6.480344 3.238615 2.156082 13.286170 3.897730 43 H 3.361928 7.264586 8.658308 7.724211 5.755652 44 H 7.321725 2.102268 2.148518 12.603787 4.910082 45 H 4.100911 8.245160 9.945320 5.638848 7.038440 46 H 2.461047 6.383014 8.545039 5.654550 5.008124 47 H 5.844815 9.812787 11.704446 3.497485 8.886352 48 H 4.853834 8.324291 10.556840 3.495646 7.400303 11 12 13 14 15 11 C 0.000000 12 C 2.545331 0.000000 13 C 2.525428 2.527055 0.000000 14 C 1.524865 3.897457 3.047445 0.000000 15 C 1.501460 2.900336 3.863582 2.487722 0.000000 16 C 3.175581 3.077197 1.395157 3.821140 4.502910 17 C 3.561668 3.647758 1.396625 3.591187 4.895319 18 C 3.667855 4.465141 5.896802 4.266636 2.218643 19 C 4.455977 4.380381 2.452260 4.841789 5.842317 20 C 4.741354 4.805387 2.441105 4.652804 6.155516 21 C 4.798620 2.532085 3.406083 5.982995 5.410048 22 C 3.907408 4.485169 6.150277 4.791930 2.435334 23 C 5.077815 5.074135 2.795742 5.164346 6.528277 24 C 4.932429 5.641420 7.049971 5.295432 3.580019 25 C 5.598189 3.472832 4.017845 6.504794 6.180389 26 C 6.160018 6.687658 8.310166 6.611685 4.721863 27 C 5.227045 6.045796 7.131977 5.283650 4.131766 28 C 7.355671 7.865552 9.434809 7.672017 5.972256 29 C 6.590748 7.325678 8.410751 6.556565 5.515999 30 C 7.549328 8.154420 9.488152 7.656198 6.312976 31 C 8.920764 9.492379 10.793642 8.952370 7.719245 32 H 1.095862 2.801148 2.645559 2.150902 2.110002 33 H 2.852197 1.093743 3.456583 4.186516 2.642750 34 H 2.733434 1.090664 2.894043 4.204478 3.055646 35 H 2.162049 4.182770 3.502189 1.090986 2.748524 36 H 2.167796 4.228198 2.671656 1.092983 3.441523 37 H 2.163282 4.700648 3.999811 1.092161 2.728959 38 H 3.222201 2.433865 2.692275 3.769124 3.741895 39 H 3.743983 3.893884 2.131671 3.594005 4.909475 40 H 5.173024 5.056531 3.427959 5.629167 6.493665 41 H 5.621541 5.718174 3.426277 5.354417 7.007207 42 H 4.941354 2.866117 3.708832 6.203354 5.552244 43 H 4.942717 5.336939 7.144157 5.843056 3.495845 44 H 6.458153 4.456018 4.813033 7.234638 7.034375 45 H 6.337550 6.752548 8.532589 6.954172 4.842847 46 H 4.582161 5.547606 6.332896 4.472198 3.733362 47 H 8.292694 8.715624 10.397217 8.667865 6.866073 48 H 7.060872 7.837437 8.700659 6.854967 6.152410 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656556 6.785489 0.000000 19 C 1.385040 2.785723 8.014961 0.000000 20 C 2.757825 1.391143 8.125638 2.427381 0.000000 21 C 3.402105 4.127084 6.924984 4.114092 4.741238 22 C 6.649446 7.239772 1.376703 8.010796 8.519383 23 C 2.366287 2.385798 8.641048 1.387354 1.386599 24 C 7.941637 7.779522 1.463879 9.287647 9.147621 25 C 4.567213 4.128218 7.414611 5.156632 4.759690 26 C 9.123947 9.107440 2.503359 10.490185 10.477688 27 C 8.196524 7.623503 2.482287 9.483029 8.981753 28 C 10.336050 10.121247 3.772445 11.691502 11.500142 29 C 9.523869 8.803090 3.759310 10.793016 10.149132 30 C 10.524807 9.993363 4.270600 11.838381 11.359637 31 C 11.873929 11.218375 5.693944 13.172069 12.572905 32 H 2.772137 3.861116 4.307455 4.003828 4.835236 33 H 4.134293 4.466963 3.699615 5.457698 5.719009 34 H 2.952236 4.199339 4.726900 4.237145 5.201585 35 H 4.537991 3.777447 4.084457 5.554295 4.932960 36 H 3.347804 2.966997 5.334122 4.131383 3.813416 37 H 4.555309 4.597674 4.284890 5.519705 5.551004 38 H 3.973715 2.853340 4.934904 5.020716 4.165442 39 H 3.352958 1.084760 6.559273 3.870447 2.148371 40 H 2.153577 3.868421 8.680640 1.082753 3.412943 41 H 3.841403 2.165386 8.883591 3.402243 1.083672 42 H 3.308020 4.620530 7.161991 3.951067 5.121058 43 H 7.562603 8.271623 2.221465 8.915807 9.539926 44 H 5.448549 4.657864 8.147881 5.913408 5.173065 45 H 9.206942 9.459398 2.733617 10.582672 10.810468 46 H 7.470051 6.706882 2.674742 8.704353 8.043622 47 H 11.248077 11.131794 4.647523 12.615414 12.512363 48 H 9.895623 8.926773 4.628930 11.105503 10.232277 21 22 23 24 25 21 C 0.000000 22 C 6.830757 0.000000 23 C 4.712799 8.830754 0.000000 24 C 8.028504 2.531809 9.800410 0.000000 25 C 2.088017 7.664147 5.218701 8.241956 0.000000 26 C 8.987549 3.009874 11.079733 1.404596 9.261182 27 C 8.382429 3.777856 9.803268 1.404065 8.287745 28 C 10.113087 4.392573 12.197020 2.426398 10.192311 29 C 9.577458 4.954255 11.044858 2.426744 9.312701 30 C 10.389922 5.209894 12.190077 2.806824 10.223393 31 C 11.663705 6.608816 13.463965 4.230180 11.362737 32 H 4.769395 4.220698 4.865215 5.680621 5.927798 33 H 3.261408 3.777070 6.106432 4.772446 3.893305 34 H 2.650052 4.435222 5.188765 6.037602 4.135317 35 H 6.311279 4.899349 5.688815 4.866751 6.504439 36 H 5.949537 5.809698 4.298591 6.363683 6.447169 37 H 6.865273 4.714227 5.933424 5.295519 7.529814 38 H 3.739943 5.586792 5.063458 5.680921 3.226350 39 H 4.611097 7.203518 3.373345 7.386067 4.187585 40 H 4.581788 8.530259 2.162901 10.014647 5.867468 41 H 5.565249 9.384208 2.144957 9.807365 5.254075 42 H 1.081383 6.873589 4.810169 8.374213 3.149090 43 H 7.545251 1.080707 9.798923 2.938023 8.440637 44 H 3.132581 8.506053 5.763945 8.849566 1.081013 45 H 8.994462 2.702596 11.292875 2.164341 9.474782 46 H 7.864531 4.051345 8.925965 2.148186 7.686419 47 H 10.907958 5.048940 13.172294 3.409714 11.036815 48 H 10.014492 5.899607 11.226333 3.410426 9.560114 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428084 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391087 33 H 5.747286 5.236956 6.895126 6.474623 7.219572 34 H 6.980656 6.633682 8.245500 7.953406 8.685385 35 H 6.244777 4.596359 7.173081 5.787488 6.985121 36 H 7.692332 6.284739 8.739630 7.524219 8.673942 37 H 6.527708 5.374636 7.590548 6.620332 7.638492 38 H 6.927984 5.495868 7.831755 6.592429 7.692273 39 H 8.742112 7.056992 9.650028 8.146773 9.392424 40 H 11.161108 10.312259 12.409111 11.648396 12.641519 41 H 11.164504 9.507700 12.112981 10.597543 11.862531 42 H 9.276559 8.867824 10.477229 10.116263 10.869307 43 H 2.893368 4.318029 4.226339 5.310345 5.280368 44 H 9.867961 8.764420 10.700675 9.687594 10.624599 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873550 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545952 3.311434 0.000000 34 H 10.061449 2.564594 1.776587 0.000000 35 H 8.218713 3.060421 4.287589 4.715485 0.000000 36 H 9.943739 2.496140 4.740883 4.513052 1.773174 37 H 8.929338 2.486965 4.912009 4.842231 1.770630 38 H 8.879425 4.030810 2.561918 3.493683 3.465313 39 H 10.550892 4.311903 4.500805 4.652686 3.455703 40 H 14.000619 4.536964 6.138542 4.707789 6.437472 41 H 13.013012 5.810854 6.567358 6.204314 5.485133 42 H 12.187051 4.674163 3.656013 2.544585 6.692922 43 H 6.607764 5.156999 4.584932 5.190094 5.964486 44 H 11.681366 6.870144 4.781387 5.187322 7.118421 45 H 4.579977 6.829743 5.822071 6.887381 6.744343 46 H 4.593725 5.575011 4.866900 6.222511 3.671435 47 H 2.674471 8.946558 7.720747 9.031988 8.214222 48 H 2.673212 8.048979 7.046042 8.555324 5.969168 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805277 0.000000 39 H 3.119275 4.649128 2.380494 0.000000 40 H 4.944859 6.183320 5.997495 4.953117 0.000000 41 H 4.480572 6.246513 4.717255 2.499213 4.300357 42 H 6.157277 6.977052 4.550378 5.269092 4.181224 43 H 6.856011 5.696116 6.559548 8.254969 9.369644 44 H 7.140031 8.291936 3.748257 4.555919 6.652983 45 H 8.034720 6.818857 7.355852 9.205084 11.167760 46 H 5.409712 4.672033 4.714809 6.089700 9.581669 47 H 9.745061 8.545803 8.813015 10.686413 13.296528 48 H 7.740576 6.970205 6.780458 8.170873 12.014707 41 42 43 44 45 41 H 0.000000 42 H 6.034351 0.000000 43 H 10.423554 7.522613 0.000000 44 H 5.465101 4.165545 9.284417 0.000000 45 H 11.571697 9.171349 2.215357 10.154956 0.000000 46 H 8.520405 8.398574 4.799545 8.139890 4.297837 47 H 13.147961 11.231765 4.669501 11.549625 2.454410 48 H 10.575651 10.629221 6.335632 9.837434 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478943 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935746 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8984847861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000427 -0.000003789 -0.000001666 2 9 -0.000000242 -0.000003107 -0.000001879 3 9 -0.000000212 0.000001952 -0.000002633 4 8 0.000000114 0.000002170 0.000000231 5 7 -0.000001451 -0.000001647 0.000003006 6 7 -0.000000764 -0.000000177 -0.000000442 7 7 -0.000000335 0.000000264 0.000004038 8 7 -0.000000371 -0.000001990 0.000004896 9 7 -0.000000224 0.000003500 0.000002536 10 6 -0.000000396 0.000000104 0.000000388 11 6 0.000000300 -0.000000764 -0.000002365 12 6 0.000000409 -0.000002228 0.000001079 13 6 0.000000149 0.000000676 -0.000000917 14 6 0.000000243 0.000001537 -0.000003643 15 6 0.000000520 -0.000001469 -0.000003003 16 6 0.000000429 -0.000000759 -0.000001799 17 6 0.000000284 0.000002686 -0.000000528 18 6 0.000000339 -0.000001294 -0.000000717 19 6 -0.000000656 -0.000000594 -0.000002675 20 6 0.000000376 0.000003049 -0.000001191 21 6 0.000000395 -0.000002491 0.000003957 22 6 -0.000000452 -0.000004083 -0.000001268 23 6 0.000000982 0.000001493 -0.000001482 24 6 -0.000000225 -0.000000538 -0.000000242 25 6 0.000000379 0.000000240 0.000005422 26 6 -0.000000024 -0.000001675 0.000000086 27 6 0.000000185 0.000001679 0.000000014 28 6 -0.000000490 -0.000000781 0.000000768 29 6 0.000000262 0.000002720 0.000001170 30 6 0.000000034 0.000001702 0.000001087 31 6 0.000000770 0.000002073 0.000001695 32 1 -0.000000124 -0.000001812 -0.000003068 33 1 -0.000000333 -0.000001879 0.000002008 34 1 -0.000000449 -0.000003382 0.000000544 35 1 0.000000324 0.000002733 -0.000002993 36 1 0.000000369 0.000002038 -0.000004230 37 1 0.000000332 0.000001011 -0.000005365 38 1 0.000000090 0.000001910 0.000002119 39 1 0.000000426 0.000003885 0.000000075 40 1 0.000000144 -0.000001812 -0.000002726 41 1 0.000000422 0.000004729 -0.000000825 42 1 -0.000000719 -0.000004124 0.000002633 43 1 -0.000000267 -0.000004987 -0.000001095 44 1 -0.000000273 0.000001272 0.000006800 45 1 -0.000000325 -0.000003470 0.000000184 46 1 0.000000271 0.000002694 -0.000000210 47 1 -0.000000130 -0.000001708 0.000001302 48 1 0.000000341 0.000004446 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006800 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000852 RMS 0.000000141 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= 5.91D-12 DEPred=-4.96D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 5.16D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00226 0.00350 0.00507 0.00530 Eigenvalues --- 0.00720 0.00981 0.01292 0.01468 0.01527 Eigenvalues --- 0.01653 0.01803 0.01899 0.02030 0.02042 Eigenvalues --- 0.02108 0.02120 0.02127 0.02136 0.02171 Eigenvalues --- 0.02172 0.02181 0.02196 0.02208 0.02213 Eigenvalues --- 0.02229 0.02239 0.02257 0.02261 0.02272 Eigenvalues --- 0.02366 0.02463 0.02495 0.02811 0.03856 Eigenvalues --- 0.03944 0.04943 0.05106 0.05297 0.05558 Eigenvalues --- 0.05630 0.05671 0.05892 0.06221 0.06817 Eigenvalues --- 0.07583 0.07746 0.08404 0.09289 0.12714 Eigenvalues --- 0.14569 0.15551 0.15939 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16040 0.16106 0.16126 0.16263 0.17202 Eigenvalues --- 0.17630 0.19157 0.19898 0.21235 0.22057 Eigenvalues --- 0.22540 0.22957 0.23155 0.23408 0.23936 Eigenvalues --- 0.24170 0.24384 0.24550 0.24954 0.25046 Eigenvalues --- 0.25056 0.25220 0.25750 0.26213 0.27065 Eigenvalues --- 0.27617 0.28210 0.29271 0.29930 0.31248 Eigenvalues --- 0.32030 0.32396 0.33194 0.33499 0.34353 Eigenvalues --- 0.34436 0.34524 0.34579 0.34847 0.35273 Eigenvalues --- 0.35323 0.35377 0.35421 0.35516 0.35565 Eigenvalues --- 0.35654 0.35737 0.35877 0.35975 0.36238 Eigenvalues --- 0.36685 0.40346 0.41477 0.41924 0.42234 Eigenvalues --- 0.42927 0.43121 0.44768 0.45132 0.45941 Eigenvalues --- 0.46093 0.46639 0.46847 0.47068 0.47497 Eigenvalues --- 0.47895 0.48033 0.48673 0.49944 0.51086 Eigenvalues --- 0.52119 0.52911 0.54508 0.55590 0.59616 Eigenvalues --- 0.62204 0.65841 1.22666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.85591881D-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= 1.42703498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00001 -0.00001 3.14216 D1 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D2 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00001 0.00001 -0.00648 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00001 -0.00001 -2.87974 D6 -0.80466 0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31825 -0.00000 0.00000 -0.00001 -0.00001 1.31824 D8 3.00423 0.00000 0.00000 0.00001 0.00001 3.00424 D9 0.01588 0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03730 -0.00000 0.00000 0.00001 0.00001 -1.03729 D11 1.04826 -0.00000 0.00000 0.00001 0.00001 1.04827 D12 3.10293 -0.00000 0.00000 0.00001 0.00001 3.10294 D13 1.91567 0.00000 0.00000 0.00002 0.00002 1.91569 D14 -2.28196 0.00000 0.00000 0.00002 0.00002 -2.28194 D15 -0.22729 0.00000 0.00000 0.00002 0.00002 -0.22727 D16 -0.02265 0.00000 0.00000 0.00000 0.00000 -0.02265 D17 3.12908 -0.00000 0.00000 -0.00000 -0.00000 3.12908 D18 -2.99073 0.00000 0.00000 -0.00001 -0.00001 -2.99074 D19 0.16100 -0.00000 0.00000 -0.00001 -0.00001 0.16099 D20 -0.00707 0.00000 0.00000 0.00001 0.00001 -0.00707 D21 3.13031 0.00000 0.00000 0.00000 0.00000 3.13031 D22 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D23 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D24 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D25 3.12838 0.00000 0.00000 0.00000 0.00000 3.12839 D26 0.01825 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D27 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95084 0.00000 0.00000 0.00000 0.00000 -0.95084 D31 1.21871 0.00000 0.00000 0.00001 0.00001 1.21872 D32 -3.01908 0.00000 0.00000 0.00000 0.00000 -3.01908 D33 -3.01025 -0.00000 0.00000 0.00000 0.00000 -3.01025 D34 -0.84070 0.00000 0.00000 0.00000 0.00000 -0.84070 D35 1.20469 -0.00000 0.00000 0.00000 0.00000 1.20470 D36 1.14569 -0.00000 0.00000 0.00000 0.00000 1.14570 D37 -2.96794 0.00000 0.00000 0.00000 0.00000 -2.96794 D38 -0.92255 -0.00000 0.00000 0.00000 0.00000 -0.92254 D39 1.28118 -0.00000 0.00000 0.00000 0.00000 1.28119 D40 -0.80544 -0.00000 0.00000 0.00000 0.00000 -0.80544 D41 -2.90707 -0.00000 0.00000 -0.00000 -0.00000 -2.90707 D42 -2.96369 0.00000 0.00000 0.00000 0.00000 -2.96369 D43 1.23286 0.00000 0.00000 0.00000 0.00000 1.23287 D44 -0.86876 -0.00000 0.00000 0.00000 0.00000 -0.86876 D45 -0.84435 0.00000 0.00000 0.00000 0.00000 -0.84435 D46 -2.93098 0.00000 0.00000 0.00000 0.00000 -2.93097 D47 1.25058 0.00000 0.00000 0.00000 0.00000 1.25059 D48 -3.05516 0.00000 0.00000 0.00000 0.00000 -3.05516 D49 0.07533 0.00000 0.00000 0.00000 0.00000 0.07533 D50 1.17363 -0.00000 0.00000 0.00000 0.00000 1.17363 D51 -1.97907 -0.00000 0.00000 0.00000 0.00000 -1.97907 D52 -0.95001 -0.00000 0.00000 0.00000 0.00000 -0.95001 D53 2.18048 -0.00000 0.00000 0.00000 0.00000 2.18048 D54 1.11704 -0.00000 0.00000 0.00000 0.00000 1.11704 D55 -0.98168 -0.00000 0.00000 0.00000 0.00000 -0.98167 D56 -3.07459 -0.00000 0.00000 0.00000 0.00000 -3.07459 D57 -1.06831 -0.00000 0.00000 0.00000 0.00000 -1.06831 D58 3.11616 -0.00000 0.00000 0.00000 0.00000 3.11616 D59 1.02324 -0.00000 0.00000 0.00000 0.00000 1.02324 D60 -3.13238 -0.00000 0.00000 0.00000 0.00000 -3.13238 D61 1.05208 0.00000 0.00000 0.00000 0.00000 1.05209 D62 -1.04083 -0.00000 0.00000 0.00000 0.00000 -1.04083 D63 1.78022 -0.00000 0.00000 0.00001 0.00001 1.78023 D64 -1.35687 0.00000 0.00000 0.00001 0.00001 -1.35686 D65 -2.32873 -0.00000 0.00000 0.00001 0.00001 -2.32873 D66 0.81735 0.00000 0.00000 0.00001 0.00001 0.81737 D67 -0.24782 -0.00000 0.00000 0.00001 0.00001 -0.24781 D68 2.89827 0.00000 0.00000 0.00001 0.00001 2.89828 D69 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D70 3.12796 0.00000 0.00000 0.00000 0.00000 3.12796 D71 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D73 -3.13060 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D74 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01696 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D77 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D78 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D83 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 -0.00001 -0.00001 0.00413 D86 3.13273 -0.00000 0.00000 -0.00000 -0.00000 3.13273 D87 -3.13311 -0.00000 0.00000 -0.00001 -0.00001 -3.13312 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13436 -0.00000 0.00000 -0.00001 -0.00001 3.13435 D90 -0.00764 -0.00000 0.00000 -0.00001 -0.00001 -0.00765 D91 -0.01177 -0.00000 0.00000 -0.00001 -0.00001 -0.01178 D92 3.12942 -0.00000 0.00000 -0.00001 -0.00001 3.12941 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.016661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761944 -1.455996 2.590365 2 9 0 -3.561558 -1.046820 1.719232 3 9 0 -6.947959 -0.992609 -1.521395 4 8 0 -0.807806 0.398148 -1.194908 5 7 0 -2.256765 1.996808 0.866898 6 7 0 1.600791 -1.023311 0.196130 7 7 0 -2.030646 2.790688 -0.215348 8 7 0 -3.938288 3.410129 0.846256 9 7 0 8.794280 0.587426 -1.735575 10 6 0 -1.523845 -0.145814 -0.105962 11 6 0 -0.842235 -1.501018 0.250465 12 6 0 -1.428044 0.829453 1.089775 13 6 0 -2.985931 -0.386783 -0.484949 14 6 0 -0.760048 -2.410794 -0.970504 15 6 0 0.517354 -1.309156 0.857992 16 6 0 -3.939317 -0.824010 0.435025 17 6 0 -3.439398 -0.163290 -1.786862 18 6 0 2.690201 -0.895051 1.030124 19 6 0 -5.271886 -1.034810 0.121721 20 6 0 -4.766098 -0.362159 -2.155096 21 6 0 -3.399951 2.371769 1.469645 22 6 0 2.418168 -1.093339 2.365036 23 6 0 -5.660589 -0.795960 -1.188474 24 6 0 3.998431 -0.576514 0.455660 25 6 0 -3.068449 3.618041 -0.172527 26 6 0 5.138323 -0.426558 1.262537 27 6 0 4.131924 -0.414746 -0.932652 28 6 0 6.369655 -0.127759 0.707297 29 6 0 5.358903 -0.115950 -1.500378 30 6 0 6.490979 0.030041 -0.683443 31 6 0 7.755487 0.336305 -1.260650 32 1 0 -1.480910 -1.969989 1.007482 33 1 0 -0.388115 1.150034 1.199539 34 1 0 -1.755026 0.369034 2.022858 35 1 0 -0.120082 -1.965641 -1.733742 36 1 0 -1.752157 -2.572905 -1.399515 37 1 0 -0.343179 -3.381844 -0.694642 38 1 0 -1.067673 1.334293 -1.263728 39 1 0 -2.718105 0.171291 -2.524763 40 1 0 -5.976007 -1.369973 0.872876 41 1 0 -5.106232 -0.186489 -3.168897 42 1 0 -3.783553 1.870521 2.347706 43 1 0 3.092355 -1.056910 3.208881 44 1 0 -3.189163 4.403537 -0.905339 45 1 0 5.064220 -0.544010 2.339117 46 1 0 3.253672 -0.528062 -1.558711 47 1 0 7.242972 -0.014548 1.340701 48 1 0 5.450948 0.006119 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429330 0.000000 3 F 8.750079 4.687463 0.000000 4 O 4.497805 4.261841 6.304147 0.000000 5 N 4.899469 3.419449 6.053748 2.984332 0.000000 6 N 2.573566 5.382400 8.719630 3.123599 4.944874 7 N 5.805592 4.562100 6.340273 2.859916 1.361114 8 N 6.986649 4.557237 5.835066 4.799822 2.196684 9 N 9.349211 12.933413 15.822783 9.619158 11.440490 10 C 3.769825 2.880176 5.669349 1.412236 2.464641 11 C 2.837348 3.123826 6.377918 2.386864 3.823045 12 C 3.503012 2.910068 6.372407 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421649 2.835609 14 C 3.988469 4.116255 6.372202 2.818297 5.004315 15 C 1.755705 4.177089 7.841720 2.980828 4.315694 16 C 5.210254 1.357031 3.592760 3.735868 3.312780 17 C 6.203425 3.617768 3.615003 2.755158 3.620371 18 C 2.543066 6.291454 9.970651 4.342716 5.732536 19 C 6.532894 2.340386 2.347516 4.869793 4.340156 20 C 7.367165 4.114619 2.357872 4.143441 4.581913 21 C 5.764474 3.431495 5.731817 4.208828 1.345650 22 C 1.710372 6.014678 10.140948 5.030372 5.800726 23 C 7.480923 3.594943 1.344183 4.997543 4.859025 24 C 3.975589 7.679273 11.131277 5.174385 6.776325 25 C 6.931906 5.057947 6.174799 4.064908 2.089887 26 C 4.687810 8.733912 12.415671 6.486573 7.792083 27 C 4.985240 8.162209 11.110551 5.013034 7.061821 28 C 6.062721 10.024853 13.530479 7.443851 8.885628 29 C 6.297772 9.529272 12.338064 6.195636 8.250220 30 C 6.763725 10.391630 13.503816 7.325938 9.099162 31 C 8.182438 11.784236 14.765680 8.563769 10.369615 32 H 2.792866 2.384937 6.102386 3.303280 4.044403 33 H 3.169924 3.894482 7.417948 2.544572 2.078348 34 H 3.160369 2.315251 6.432911 3.354413 2.058552 35 H 4.442477 4.960949 6.900129 2.520080 5.199013 36 H 4.846373 3.915284 5.432176 3.124231 5.125772 37 H 3.965029 4.651568 7.072134 3.841157 5.918624 38 H 5.097768 4.559299 6.329189 0.973979 2.528326 39 H 6.397135 4.495186 4.500342 2.338636 3.879267 40 H 6.953930 2.578820 2.611441 5.840572 5.016773 41 H 8.319630 5.198076 2.599240 4.766015 5.401286 42 H 5.637919 2.992514 5.760288 4.855209 2.130686 43 H 2.443900 6.818630 11.098988 6.059852 6.589626 44 H 7.884498 6.060812 6.605033 4.668817 3.130899 45 H 4.405045 8.662627 12.625261 6.917925 7.887966 46 H 4.927941 7.580328 10.212270 4.181606 6.528664 47 H 6.755972 10.860328 14.509677 8.450720 9.721885 48 H 7.127422 10.038421 12.483563 6.420974 8.672644 6 7 8 9 10 6 N 0.000000 7 N 5.282351 0.000000 8 N 7.124566 2.269319 0.000000 9 N 7.620515 11.150985 13.294803 0.000000 10 C 3.259541 2.981921 4.402384 10.471723 0.000000 11 C 2.489885 4.477504 5.836084 10.058249 1.558272 12 C 3.661307 2.431649 3.608395 10.608350 1.545998 13 C 4.680497 3.328900 4.134687 11.886400 1.529507 14 C 2.976526 5.407411 6.876407 10.042900 2.541841 15 C 1.301385 4.945005 6.490342 8.878689 2.539501 16 C 5.548836 4.139088 4.254062 12.994158 2.566539 17 C 5.484104 3.630457 4.466713 12.256797 2.548543 18 C 1.377974 6.117374 7.906026 6.863426 4.428344 19 C 6.873089 5.025305 4.696906 14.280694 3.858752 20 C 6.819285 4.602799 4.891170 13.600057 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512910 22 C 2.318871 6.444842 7.936778 7.764972 4.747958 23 C 7.395705 5.194950 4.979722 14.531219 4.325179 24 C 2.452685 6.938160 8.890298 5.399669 5.567446 25 C 6.593925 1.327924 1.355642 12.343098 4.069009 26 C 3.742656 7.995557 9.862978 4.835583 6.807062 27 C 2.837452 6.983308 9.106179 4.835969 5.722190 28 C 4.879075 8.940563 10.899067 3.515383 7.935305 29 C 4.221949 8.043959 10.216540 3.514523 7.022642 30 C 5.079089 8.969859 11.069534 2.592847 8.037526 31 C 6.469239 10.143226 12.273215 1.169490 9.363319 32 H 3.324360 4.945863 5.916956 10.938202 2.137572 33 H 3.112234 2.718742 4.223337 9.656489 2.161813 34 H 4.066579 3.309069 3.924192 11.200954 2.202360 35 H 2.752053 5.345880 7.080536 9.272756 2.816378 36 H 4.023628 5.499812 6.754211 11.014897 2.759743 37 H 3.183578 6.416963 7.837734 10.016576 3.494625 38 H 3.848400 2.036542 4.123295 9.901442 1.933710 39 H 5.242441 3.559106 4.831428 11.546904 2.716139 40 H 7.614855 5.836197 5.196382 15.126030 4.720003 41 H 7.550353 5.200603 5.515543 13.995628 4.713462 42 H 6.480331 3.238616 2.156082 13.286135 3.897739 43 H 3.361928 7.264605 8.658313 7.724211 5.755656 44 H 7.321719 2.102268 2.148518 12.603765 4.910080 45 H 4.100911 8.245157 9.945300 5.638849 7.038435 46 H 2.461048 6.383004 8.545028 5.654549 5.008120 47 H 5.844815 9.812779 11.704421 3.497485 8.886346 48 H 4.853835 8.324276 10.556821 3.495646 7.400297 11 12 13 14 15 11 C 0.000000 12 C 2.545331 0.000000 13 C 2.525428 2.527053 0.000000 14 C 1.524865 3.897457 3.047448 0.000000 15 C 1.501460 2.900335 3.863582 2.487722 0.000000 16 C 3.175582 3.077195 1.395157 3.821144 4.502909 17 C 3.561668 3.647756 1.396625 3.591188 4.895319 18 C 3.667856 4.465133 5.896800 4.266639 2.218643 19 C 4.455977 4.380380 2.452260 4.841793 5.842316 20 C 4.741353 4.805385 2.441105 4.652805 6.155515 21 C 4.798624 2.532086 3.406092 5.983003 5.410047 22 C 3.907408 4.485172 6.150278 4.791928 2.435334 23 C 5.077814 5.074133 2.795742 5.164349 6.528275 24 C 4.932429 5.641407 7.049969 5.295437 3.580019 25 C 5.598188 3.472831 4.017839 6.504793 6.180390 26 C 6.160018 6.687644 8.310162 6.611690 4.721863 27 C 5.227046 6.045782 7.131976 5.283657 4.131766 28 C 7.355671 7.865536 9.434805 7.672023 5.972256 29 C 6.590749 7.325662 8.410749 6.556573 5.515999 30 C 7.549328 8.154403 9.488149 7.656206 6.312976 31 C 8.920764 9.492361 10.793638 8.952378 7.719245 32 H 1.095862 2.801150 2.645558 2.150902 2.110001 33 H 2.852199 1.093743 3.456581 4.186516 2.642752 34 H 2.733434 1.090664 2.894042 4.204479 3.055642 35 H 2.162049 4.182769 3.502194 1.090986 2.748524 36 H 2.167796 4.228198 2.671659 1.092983 3.441524 37 H 2.163282 4.700648 3.999812 1.092161 2.728960 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743982 3.893882 2.131671 3.594005 4.909475 40 H 5.173025 5.056529 3.427959 5.629172 6.493663 41 H 5.621539 5.718173 3.426277 5.354417 7.007207 42 H 4.941361 2.866119 3.708848 6.203366 5.552242 43 H 4.942717 5.336945 7.144159 5.843053 3.495845 44 H 6.458152 4.456018 4.813024 7.234636 7.034377 45 H 6.337550 6.752536 8.532584 6.954177 4.842847 46 H 4.582163 5.547593 6.332896 4.472205 3.733363 47 H 8.292694 8.715608 10.397212 8.667872 6.866073 48 H 7.060872 7.837421 8.700657 6.854975 6.152410 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785489 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757825 1.391143 8.125638 2.427381 0.000000 21 C 3.402111 4.127096 6.924972 4.114100 4.741252 22 C 6.649444 7.239774 1.376703 8.010794 8.519384 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779522 1.463879 9.287644 9.147621 25 C 4.567203 4.128213 7.414608 5.156621 4.759683 26 C 9.123941 9.107439 2.503358 10.490180 10.477687 27 C 8.196522 7.623504 2.482287 9.483028 8.981755 28 C 10.336044 10.121246 3.772445 11.691498 11.500141 29 C 9.523866 8.803091 3.759310 10.793015 10.149134 30 C 10.524802 9.993363 4.270600 11.838378 11.359638 31 C 11.873924 11.218375 5.693944 13.172067 12.572906 32 H 2.772137 3.861113 4.307455 4.003827 4.835233 33 H 4.134292 4.466961 3.699608 5.457697 5.719007 34 H 2.952236 4.199339 4.726889 4.237145 5.201586 35 H 4.537998 3.777452 4.084459 5.554302 4.932966 36 H 3.347812 2.966996 5.334125 4.131390 3.813416 37 H 4.555313 4.597674 4.284897 5.519707 5.551003 38 H 3.973711 2.853332 4.934911 5.020710 4.165434 39 H 3.352958 1.084760 6.559274 3.870447 2.148371 40 H 2.153577 3.868421 8.680636 1.082753 3.412943 41 H 3.841403 2.165386 8.883592 3.402243 1.083672 42 H 3.308037 4.620550 7.161976 3.951087 5.121081 43 H 7.562601 8.271626 2.221465 8.915804 9.539927 44 H 5.448537 4.657854 8.147882 5.913392 5.173053 45 H 9.206935 9.459396 2.733617 10.582666 10.810466 46 H 7.470051 6.706884 2.674742 8.704354 8.043625 47 H 11.248070 11.131792 4.647523 12.615408 12.512362 48 H 9.895621 8.926774 4.628930 11.105503 10.232280 21 22 23 24 25 21 C 0.000000 22 C 6.830754 0.000000 23 C 4.712811 8.830753 0.000000 24 C 8.028487 2.531809 9.800409 0.000000 25 C 2.088018 7.664156 5.218692 8.241948 0.000000 26 C 8.987527 3.009874 11.079730 1.404596 9.261171 27 C 8.382412 3.777856 9.803269 1.404065 8.287733 28 C 10.113062 4.392573 12.197017 2.426397 10.192297 29 C 9.577437 4.954255 11.044859 2.426744 9.312687 30 C 10.389898 5.209894 12.190076 2.806824 10.223377 31 C 11.663679 6.608816 13.463964 4.230180 11.362719 32 H 4.769399 4.220696 4.865212 5.680621 5.927797 33 H 3.261403 3.777079 6.106430 4.772432 3.893304 34 H 2.650051 4.435219 5.188766 6.037586 4.135316 35 H 6.311288 4.899348 5.688822 4.866755 6.504441 36 H 5.949547 5.809697 4.298595 6.363688 6.447165 37 H 6.865279 4.714225 5.933424 5.295531 7.529813 38 H 3.739948 5.586807 5.063450 5.680923 3.226349 39 H 4.611108 7.203522 3.373345 7.386067 4.187582 40 H 4.581793 8.530254 2.162902 10.014642 5.867456 41 H 5.565264 9.384210 2.144957 9.807366 5.254070 42 H 1.081383 6.873580 4.810193 8.374192 3.149090 43 H 7.545251 1.080707 9.798921 2.938023 8.440651 44 H 3.132581 8.506066 5.763929 8.849561 1.081013 45 H 8.994439 2.702596 11.292870 2.164341 9.474773 46 H 7.864519 4.051345 8.925968 2.148186 7.686409 47 H 10.907930 5.048939 13.172290 3.409714 11.036800 48 H 10.014472 5.899607 11.226335 3.410425 9.560098 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428084 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138958 8.069405 7.517304 8.391088 33 H 5.747271 5.236938 6.895108 6.474602 7.219552 34 H 6.980639 6.633667 8.245481 7.953388 8.685366 35 H 6.244781 4.596365 7.173087 5.787494 6.985128 36 H 7.692337 6.284745 8.739636 7.524226 8.673949 37 H 6.527719 5.374650 7.590562 6.620348 7.638508 38 H 6.927987 5.495867 7.831755 6.592426 7.692270 39 H 8.742112 7.056993 9.650027 8.146774 9.392425 40 H 11.161102 10.312257 12.409105 11.648394 12.641515 41 H 11.164505 9.507703 12.112982 10.597546 11.862533 42 H 9.276531 8.867805 10.477199 10.116240 10.869279 43 H 2.893368 4.318029 4.226339 5.310345 5.280368 44 H 9.867955 8.764411 10.700666 9.687583 10.624587 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061429 2.564596 1.776587 0.000000 35 H 8.218720 3.060421 4.287587 4.715484 0.000000 36 H 9.943746 2.496141 4.740883 4.513054 1.773174 37 H 8.929355 2.486964 4.912011 4.842231 1.770630 38 H 8.879422 4.030811 2.561920 3.493684 3.465315 39 H 10.550892 4.311900 4.500802 4.652686 3.455707 40 H 14.000615 4.536963 6.138541 4.707789 6.437479 41 H 13.013014 5.810850 6.567356 6.204314 5.485139 42 H 12.187021 4.674171 3.656007 2.544584 6.692934 43 H 6.607764 5.156997 4.584946 5.190094 5.964483 44 H 11.681352 6.870141 4.781387 5.187321 7.118422 45 H 4.579977 6.829743 5.822059 6.887364 6.744346 46 H 4.593725 5.575012 4.866884 6.222498 3.671442 47 H 2.674471 8.946558 7.720729 9.031968 8.214227 48 H 2.673213 8.048981 7.046020 8.555307 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969025 4.805278 0.000000 39 H 3.119271 4.649127 2.380486 0.000000 40 H 4.944867 6.183323 5.997489 4.953117 0.000000 41 H 4.480571 6.246512 4.717247 2.499214 4.300357 42 H 6.157294 6.977061 4.550384 5.269110 4.181241 43 H 6.856009 5.696112 6.559567 8.254974 9.369638 44 H 7.140024 8.291934 3.748256 4.555913 6.652966 45 H 8.034724 6.818867 7.355856 9.205084 11.167752 46 H 5.409719 4.672047 4.714807 6.089702 9.581670 47 H 9.745067 8.545817 8.813015 10.686412 13.296520 48 H 7.740583 6.970221 6.780452 8.170874 12.014707 41 42 43 44 45 41 H 0.000000 42 H 6.034375 0.000000 43 H 10.423556 7.522605 0.000000 44 H 5.465089 4.165545 9.284436 0.000000 45 H 11.571696 9.171320 2.215357 10.154952 0.000000 46 H 8.520409 8.398561 4.799545 8.139882 4.297837 47 H 13.147962 11.231732 4.669501 11.549615 2.454410 48 H 10.575656 10.629200 6.335632 9.837420 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935745 0.0605607 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8989445303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2712 1879. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000004564 -0.000001645 2 9 -0.000000223 -0.000003043 -0.000001978 3 9 -0.000000014 0.000001913 -0.000002572 4 8 0.000000575 0.000001758 0.000000418 5 7 -0.000001046 -0.000001856 0.000003743 6 7 -0.000000370 -0.000000618 -0.000000771 7 7 -0.000000425 0.000000328 0.000004559 8 7 -0.000000063 -0.000001700 0.000004950 9 7 0.000000059 0.000003077 0.000002428 10 6 -0.000000335 0.000000068 0.000000106 11 6 0.000000166 -0.000000583 -0.000002473 12 6 0.000000250 -0.000002007 0.000001160 13 6 0.000000008 0.000000429 -0.000000877 14 6 0.000000267 0.000001516 -0.000003712 15 6 0.000000213 -0.000000663 -0.000002690 16 6 0.000000189 -0.000000981 -0.000001834 17 6 0.000000219 0.000002584 -0.000000691 18 6 0.000000256 -0.000001466 -0.000000789 19 6 -0.000000431 -0.000000574 -0.000002613 20 6 0.000000293 0.000003070 -0.000001101 21 6 0.000000415 -0.000002671 0.000003335 22 6 -0.000000595 -0.000003459 -0.000001230 23 6 0.000000707 0.000001584 -0.000001511 24 6 -0.000000165 -0.000000592 -0.000000213 25 6 -0.000000431 0.000000597 0.000005148 26 6 -0.000000053 -0.000001646 0.000000099 27 6 0.000000108 0.000001689 0.000000106 28 6 -0.000000327 -0.000000827 0.000000700 29 6 0.000000364 0.000002711 0.000001074 30 6 0.000000234 0.000001344 0.000001121 31 6 0.000000199 0.000002894 0.000001917 32 1 -0.000000123 -0.000001731 -0.000003139 33 1 -0.000000203 -0.000001940 0.000002046 34 1 -0.000000369 -0.000003394 0.000000482 35 1 0.000000337 0.000002752 -0.000002999 36 1 0.000000355 0.000002057 -0.000004212 37 1 0.000000339 0.000001028 -0.000005345 38 1 0.000000033 0.000001942 0.000002227 39 1 0.000000365 0.000003829 0.000000108 40 1 0.000000085 -0.000001804 -0.000002802 41 1 0.000000414 0.000004728 -0.000000846 42 1 -0.000000560 -0.000004062 0.000002522 43 1 -0.000000320 -0.000004937 -0.000001098 44 1 -0.000000237 0.000001299 0.000006751 45 1 -0.000000344 -0.000003465 0.000000145 46 1 0.000000255 0.000002687 -0.000000194 47 1 -0.000000198 -0.000001729 0.000001244 48 1 0.000000344 0.000004430 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000134 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -7.59D-11 DEPred=-2.02D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 5.91D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00144 0.00229 0.00337 0.00505 0.00522 Eigenvalues --- 0.00717 0.00986 0.01296 0.01456 0.01525 Eigenvalues --- 0.01649 0.01803 0.01895 0.02030 0.02042 Eigenvalues --- 0.02107 0.02120 0.02127 0.02135 0.02171 Eigenvalues --- 0.02172 0.02186 0.02203 0.02208 0.02214 Eigenvalues --- 0.02229 0.02238 0.02257 0.02262 0.02272 Eigenvalues --- 0.02363 0.02462 0.02478 0.02821 0.03812 Eigenvalues --- 0.03947 0.04944 0.05117 0.05331 0.05582 Eigenvalues --- 0.05629 0.05674 0.05898 0.06241 0.06822 Eigenvalues --- 0.07581 0.07770 0.08394 0.09281 0.12732 Eigenvalues --- 0.14548 0.15545 0.15927 0.15991 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16013 Eigenvalues --- 0.16037 0.16061 0.16122 0.16297 0.17208 Eigenvalues --- 0.17623 0.19138 0.19909 0.21151 0.22060 Eigenvalues --- 0.22543 0.22952 0.23150 0.23439 0.23946 Eigenvalues --- 0.24104 0.24392 0.24567 0.24931 0.25008 Eigenvalues --- 0.25059 0.25245 0.25744 0.26215 0.27049 Eigenvalues --- 0.27579 0.28232 0.29260 0.29924 0.31240 Eigenvalues --- 0.32034 0.32462 0.33230 0.33564 0.34338 Eigenvalues --- 0.34434 0.34515 0.34564 0.34835 0.35242 Eigenvalues --- 0.35318 0.35375 0.35417 0.35523 0.35564 Eigenvalues --- 0.35657 0.35776 0.35871 0.35997 0.36204 Eigenvalues --- 0.36672 0.40606 0.41482 0.41831 0.42234 Eigenvalues --- 0.42864 0.43288 0.44807 0.45174 0.45865 Eigenvalues --- 0.46084 0.46647 0.46854 0.47084 0.47457 Eigenvalues --- 0.47915 0.47957 0.48707 0.49912 0.51388 Eigenvalues --- 0.52156 0.52932 0.54477 0.55574 0.59433 Eigenvalues --- 0.62465 0.66011 1.22416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.57575396D-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= 1.43594076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31780 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00001 0.00001 3.14217 D1 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12956 D3 -0.00648 -0.00000 0.00000 -0.00001 -0.00001 -0.00650 D4 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00424 0.00000 0.00000 0.00001 0.00001 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 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-3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.646656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456004 2.590359 2 9 0 -3.561556 -1.046818 1.719231 3 9 0 -6.947962 -0.992621 -1.521390 4 8 0 -0.807810 0.398147 -1.194915 5 7 0 -2.256760 1.996810 0.866898 6 7 0 1.600790 -1.023313 0.196126 7 7 0 -2.030643 2.790693 -0.215346 8 7 0 -3.938272 3.410145 0.846274 9 7 0 8.794283 0.587417 -1.735569 10 6 0 -1.523847 -0.145815 -0.105968 11 6 0 -0.842236 -1.501019 0.250457 12 6 0 -1.428041 0.829451 1.089769 13 6 0 -2.985934 -0.386785 -0.484952 14 6 0 -0.760048 -2.410793 -0.970513 15 6 0 0.517352 -1.309156 0.857986 16 6 0 -3.939318 -0.824012 0.435024 17 6 0 -3.439403 -0.163297 -1.786865 18 6 0 2.690198 -0.895050 1.030122 19 6 0 -5.271887 -1.034815 0.121724 20 6 0 -4.766104 -0.362169 -2.155096 21 6 0 -3.399938 2.371778 1.469657 22 6 0 2.418162 -1.093334 2.365034 23 6 0 -5.660593 -0.795968 -1.188471 24 6 0 3.998429 -0.576513 0.455660 25 6 0 -3.068440 3.618054 -0.172515 26 6 0 5.138318 -0.426547 1.262540 27 6 0 4.131926 -0.414755 -0.932652 28 6 0 6.369651 -0.127748 0.707302 29 6 0 5.358906 -0.115959 -1.500376 30 6 0 6.490980 0.030042 -0.683438 31 6 0 7.755488 0.336307 -1.260643 32 1 0 -1.480911 -1.969991 1.007472 33 1 0 -0.388111 1.150029 1.199532 34 1 0 -1.755022 0.369031 2.022853 35 1 0 -0.120083 -1.965636 -1.733751 36 1 0 -1.752156 -2.572906 -1.399525 37 1 0 -0.343175 -3.381842 -0.694653 38 1 0 -1.067678 1.334291 -1.263736 39 1 0 -2.718112 0.171282 -2.524768 40 1 0 -5.976006 -1.369976 0.872881 41 1 0 -5.106240 -0.186503 -3.168897 42 1 0 -3.783537 1.870530 2.347717 43 1 0 3.092347 -1.056902 3.208880 44 1 0 -3.189154 4.403553 -0.905323 45 1 0 5.064211 -0.543990 2.339121 46 1 0 3.253677 -0.528079 -1.558713 47 1 0 7.242965 -0.014528 1.340708 48 1 0 5.450955 0.006101 -2.574477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497809 4.261841 6.304149 0.000000 5 N 4.899469 3.419450 6.053759 2.984335 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944873 7 N 5.805595 4.562102 6.340287 2.859922 1.361114 8 N 6.986647 4.557245 5.835102 4.799831 2.196685 9 N 9.349212 12.933411 15.822790 9.619164 11.440489 10 C 3.769827 2.880176 5.669350 1.412236 2.464644 11 C 2.837348 3.123827 6.377915 2.386863 3.823047 12 C 3.503012 2.910068 6.372412 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835616 14 C 3.988468 4.116260 6.372202 2.818294 5.004317 15 C 1.755706 4.177087 7.841718 2.980828 4.315691 16 C 5.210250 1.357031 3.592761 3.735869 3.312786 17 C 6.203424 3.617768 3.615003 2.755160 3.620382 18 C 2.543066 6.291449 9.970651 4.342719 5.732529 19 C 6.532888 2.340386 2.347516 4.869795 4.340164 20 C 7.367162 4.114619 2.357872 4.143443 4.581925 21 C 5.764470 3.431502 5.731843 4.208835 1.345650 22 C 1.710372 6.014669 10.140943 5.030372 5.800715 23 C 7.480918 3.594943 1.344183 4.997545 4.859036 24 C 3.975589 7.679269 11.131279 5.174388 6.776319 25 C 6.931908 5.057954 6.174827 4.064917 2.089889 26 C 4.687810 8.733906 12.415671 6.486574 7.792071 27 C 4.985240 8.162209 11.110557 5.013041 7.061823 28 C 6.062721 10.024847 13.530480 7.443852 8.885617 29 C 6.297772 9.529272 12.338071 6.195644 8.250222 30 C 6.763725 10.391627 13.503820 7.325943 9.099158 31 C 8.182439 11.784234 14.765686 8.563773 10.369610 32 H 2.792865 2.384938 6.102380 3.303279 4.044405 33 H 3.169926 3.894481 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432914 3.354413 2.058552 35 H 4.442478 4.960953 6.900130 2.520076 5.199014 36 H 4.846372 3.915292 5.432177 3.124229 5.125778 37 H 3.965026 4.651575 7.072134 3.841153 5.918627 38 H 5.097774 4.559298 6.329190 0.973979 2.528329 39 H 6.397136 4.495186 4.500342 2.338639 3.879278 40 H 6.953923 2.578819 2.611442 5.840572 5.016779 41 H 8.319627 5.198075 2.599240 4.766018 5.401300 42 H 5.637914 2.992522 5.760313 4.855215 2.130685 43 H 2.443900 6.818620 11.098982 6.059852 6.589612 44 H 7.884501 6.060818 6.605065 4.668827 3.130901 45 H 4.405046 8.662618 12.625258 6.917923 7.887948 46 H 4.927941 7.580331 10.212279 4.181617 6.528673 47 H 6.755972 10.860321 14.509676 8.450720 9.721870 48 H 7.127422 10.038422 12.483573 6.420984 8.672650 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124566 2.269318 0.000000 9 N 7.620515 11.150988 13.294798 0.000000 10 C 3.259543 2.981926 4.402393 10.471726 0.000000 11 C 2.489885 4.477507 5.836092 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608347 1.545998 13 C 4.680499 3.328909 4.134706 11.886405 1.529507 14 C 2.976525 5.407416 6.876419 10.042899 2.541841 15 C 1.301385 4.945006 6.490341 8.878688 2.539501 16 C 5.548837 4.139095 4.254081 12.994160 2.566539 17 C 5.484107 3.630473 4.466741 12.256805 2.548544 18 C 1.377974 6.117372 7.906018 6.863426 4.428344 19 C 6.873089 5.025314 4.696932 14.280697 3.858752 20 C 6.819288 4.602816 4.891204 13.600067 3.841609 21 C 6.177038 2.211264 1.325373 12.734066 3.512916 22 C 2.318871 6.444834 7.936763 7.764972 4.747955 23 C 7.395706 5.194963 4.979755 14.531226 4.325179 24 C 2.452685 6.938158 8.890289 5.399670 5.567447 25 C 6.593928 1.327924 1.355642 12.343099 4.069017 26 C 3.742656 7.995547 9.862959 4.835583 6.807060 27 C 2.837452 6.983315 9.106181 4.835969 5.722195 28 C 4.879075 8.940555 10.899049 3.515383 7.935304 29 C 4.221949 8.043965 10.216541 3.514522 7.022647 30 C 5.079089 8.969858 11.069526 2.592847 8.037527 31 C 6.469238 10.143225 12.273207 1.169490 9.363321 32 H 3.324359 4.945867 5.916964 10.938201 2.137571 33 H 3.112229 2.718744 4.223335 9.656485 2.161814 34 H 4.066575 3.309070 3.924192 11.200949 2.202359 35 H 2.752054 5.345883 7.080545 9.272756 2.816378 36 H 4.023629 5.499820 6.754229 11.014897 2.759744 37 H 3.183574 6.416967 7.837746 10.016570 3.494625 38 H 3.848404 2.036548 4.123302 9.901451 1.933709 39 H 5.242446 3.559123 4.831454 11.546915 2.716140 40 H 7.614854 5.836205 5.196405 15.126032 4.720003 41 H 7.550357 5.200621 5.515580 13.995640 4.713463 42 H 6.480328 3.238615 2.156082 13.286127 3.897745 43 H 3.361928 7.264595 8.658292 7.724211 5.755653 44 H 7.321723 2.102269 2.148518 12.603768 4.910088 45 H 4.100910 8.245142 9.945274 5.638849 7.038431 46 H 2.461047 6.383019 8.545040 5.654549 5.008127 47 H 5.844814 9.812766 11.704397 3.497486 8.886344 48 H 4.853834 8.324288 10.556829 3.495646 7.400303 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487722 0.000000 16 C 3.175582 3.077197 1.395157 3.821148 4.502906 17 C 3.561665 3.647760 1.396625 3.591186 4.895318 18 C 3.667856 4.465127 5.896800 4.266640 2.218643 19 C 4.455977 4.380383 2.452260 4.841796 5.842314 20 C 4.741350 4.805390 2.441105 4.652803 6.155514 21 C 4.798629 2.532086 3.406107 5.983012 5.410044 22 C 3.907408 4.485162 6.150275 4.791930 2.435334 23 C 5.077812 5.074137 2.795742 5.164350 6.528273 24 C 4.932429 5.641402 7.049970 5.295438 3.580019 25 C 5.598195 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687634 8.310161 6.611692 4.721863 27 C 5.227046 6.045782 7.131981 5.283655 4.131766 28 C 7.355671 7.865527 9.434804 7.672024 5.972255 29 C 6.590749 7.325661 8.410754 6.556570 5.515999 30 C 7.549328 8.154398 9.488152 7.656206 6.312976 31 C 8.920764 9.492357 10.793641 8.952378 7.719245 32 H 1.095862 2.801151 2.645555 2.150902 2.110001 33 H 2.852197 1.093743 3.456583 4.186513 2.642747 34 H 2.733433 1.090664 2.894043 4.204478 3.055636 35 H 2.162049 4.182767 3.502195 1.090986 2.748525 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999814 1.092162 2.728960 38 H 3.222202 2.433867 2.692269 3.769121 3.741903 39 H 3.743979 3.893887 2.131671 3.594000 4.909476 40 H 5.173024 5.056531 3.427959 5.629175 6.493659 41 H 5.621536 5.718177 3.426277 5.354414 7.007205 42 H 4.941366 2.866119 3.708862 6.203375 5.552238 43 H 4.942717 5.336934 7.144154 5.843055 3.495845 44 H 6.458159 4.456020 4.813040 7.234647 7.034379 45 H 6.337550 6.752522 8.532581 6.954180 4.842847 46 H 4.582162 5.547597 6.332904 4.472201 3.733362 47 H 8.292694 8.715596 10.397210 8.667874 6.866073 48 H 7.060872 7.837423 8.700665 6.854971 6.152410 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785491 0.000000 19 C 1.385040 2.785723 8.014956 0.000000 20 C 2.757824 1.391143 8.125639 2.427380 0.000000 21 C 3.402127 4.127117 6.924963 4.114121 4.741277 22 C 6.649437 7.239772 1.376703 8.010787 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287643 9.147624 25 C 4.567218 4.128238 7.414604 5.156641 4.759713 26 C 9.123937 9.107440 2.503358 10.490177 10.477688 27 C 8.196524 7.623512 2.482287 9.483032 8.981763 28 C 10.336042 10.121248 3.772445 11.691496 11.500144 29 C 9.523869 8.803100 3.759310 10.793020 10.149143 30 C 10.524803 9.993369 4.270600 11.838380 11.359645 31 C 11.873925 11.218382 5.693944 13.172069 12.572914 32 H 2.772134 3.861108 4.307455 4.003823 4.835227 33 H 4.134293 4.466965 3.699600 5.457699 5.719011 34 H 2.952236 4.199341 4.726881 4.237147 5.201588 35 H 4.538001 3.777451 4.084462 5.554305 4.932965 36 H 3.347817 2.966993 5.334126 4.131395 3.813414 37 H 4.555316 4.597672 4.284896 5.519711 5.551001 38 H 3.973710 2.853333 4.934915 5.020710 4.165435 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153577 3.868421 8.680632 1.082753 3.412943 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308053 4.620568 7.161965 3.951109 5.121104 43 H 7.562593 8.271624 2.221465 8.915796 9.539923 44 H 5.448551 4.657882 8.147879 5.913413 5.173085 45 H 9.206928 9.459394 2.733616 10.582660 10.810464 46 H 7.470056 6.706895 2.674742 8.704361 8.043636 47 H 11.248065 11.131794 4.647523 12.615404 12.512363 48 H 9.895626 8.926785 4.628929 11.105510 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830738 0.000000 23 C 4.712836 8.830748 0.000000 24 C 8.028477 2.531810 9.800410 0.000000 25 C 2.088018 7.664145 5.218718 8.241943 0.000000 26 C 8.987509 3.009875 11.079729 1.404596 9.261158 27 C 8.382412 3.777856 9.803275 1.404065 8.287740 28 C 10.113045 4.392573 12.197018 2.426397 10.192285 29 C 9.577436 4.954255 11.044866 2.426744 9.312692 30 C 10.389889 5.209895 12.190081 2.806824 10.223374 31 C 11.663670 6.608817 13.463969 4.230180 11.362715 32 H 4.769406 4.220696 4.865207 5.680621 5.927804 33 H 3.261401 3.777068 6.106434 4.772424 3.893304 34 H 2.650050 4.435207 5.188768 6.037578 4.135317 35 H 6.311294 4.899351 5.688823 4.866758 6.504450 36 H 5.949562 5.809698 4.298596 6.363689 6.447181 37 H 6.865288 4.714227 5.933425 5.295529 7.529823 38 H 3.739953 5.586807 5.063451 5.680928 3.226357 39 H 4.611128 7.203522 3.373345 7.386073 4.187608 40 H 4.581811 8.530246 2.162902 10.014640 5.867473 41 H 5.565290 9.384208 2.144957 9.807371 5.254102 42 H 1.081383 6.873562 4.810216 8.374181 3.149091 43 H 7.545231 1.080707 9.798915 2.938023 8.440636 44 H 3.132582 8.506056 5.763958 8.849559 1.081013 45 H 8.994414 2.702597 11.292866 2.164341 9.474752 46 H 7.864527 4.051345 8.925976 2.148186 7.686425 47 H 10.907908 5.048940 13.172289 3.409714 11.036782 48 H 10.014477 5.899607 11.226345 3.410425 9.560111 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138957 8.069405 7.517303 8.391088 33 H 5.747258 5.236936 6.895096 6.474599 7.219545 34 H 6.980627 6.633664 8.245470 7.953385 8.685359 35 H 6.244785 4.596365 7.173090 5.787494 6.985130 36 H 7.692339 6.284744 8.739638 7.524225 8.673950 37 H 6.527721 5.374642 7.590562 6.620341 7.638505 38 H 6.927987 5.495877 7.831757 6.592436 7.692277 39 H 8.742116 7.057004 9.650033 8.146785 9.392434 40 H 11.161097 10.312259 12.409101 11.648396 12.641515 41 H 11.164508 9.507713 12.112987 10.597558 11.862542 42 H 9.276512 8.867802 10.477180 10.116236 10.869268 43 H 2.893369 4.318029 4.226339 5.310345 5.280369 44 H 9.867942 8.764420 10.700654 9.687591 10.624586 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873875 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545923 3.311439 0.000000 34 H 10.061422 2.564597 1.776587 0.000000 35 H 8.218721 3.060421 4.287582 4.715482 0.000000 36 H 9.943747 2.496141 4.740882 4.513056 1.773174 37 H 8.929351 2.486966 4.912007 4.842231 1.770630 38 H 8.879428 4.030810 2.561923 3.493685 3.465310 39 H 10.550902 4.311896 4.500807 4.652688 3.455703 40 H 14.000615 4.536960 6.138542 4.707790 6.437482 41 H 13.013025 5.810844 6.567361 6.204317 5.485137 42 H 12.187010 4.674178 3.656005 2.544584 6.692941 43 H 6.607765 5.156997 4.584933 5.190080 5.964487 44 H 11.681350 6.870149 4.781388 5.187322 7.118432 45 H 4.579977 6.829744 5.822042 6.887349 6.744351 46 H 4.593725 5.575011 4.866887 6.222499 3.671439 47 H 2.674471 8.946558 7.720715 9.031955 8.214231 48 H 2.673212 8.048980 7.046021 8.555306 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969022 4.805275 0.000000 39 H 3.119265 4.649122 2.380488 0.000000 40 H 4.944873 6.183328 5.997489 4.953117 0.000000 41 H 4.480567 6.246508 4.717249 2.499214 4.300357 42 H 6.157309 6.977071 4.550388 5.269126 4.181261 43 H 6.856010 5.696115 6.559566 8.254974 9.369628 44 H 7.140041 8.291945 3.748265 4.555941 6.652984 45 H 8.034727 6.818872 7.355854 9.205085 11.167744 46 H 5.409716 4.672035 4.714822 6.089715 9.581674 47 H 9.745069 8.545819 8.813015 10.686416 13.296514 48 H 7.740581 6.970211 6.780466 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034398 0.000000 43 H 10.423554 7.522582 0.000000 44 H 5.465126 4.165546 9.284422 0.000000 45 H 11.571696 9.171294 2.215358 10.154931 0.000000 46 H 8.520422 8.398566 4.799545 8.139901 4.297837 47 H 13.147965 11.231708 4.669501 11.549598 2.454409 48 H 10.575671 10.629202 6.335632 9.837436 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605607 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8980100108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1659 1521. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000506 -0.000003527 -0.000001745 2 9 -0.000000201 -0.000003081 -0.000001958 3 9 0.000000123 0.000001964 -0.000002492 4 8 0.000000154 0.000002145 0.000000460 5 7 -0.000000520 -0.000001454 0.000002891 6 7 -0.000000576 -0.000000068 -0.000000819 7 7 -0.000000149 0.000000188 0.000003916 8 7 -0.000000430 -0.000001542 0.000005202 9 7 0.000000010 0.000003506 0.000002477 10 6 -0.000000175 0.000000019 0.000000177 11 6 0.000000219 -0.000000709 -0.000002236 12 6 0.000000040 -0.000002008 0.000001234 13 6 0.000000080 0.000000650 -0.000000988 14 6 0.000000233 0.000001468 -0.000003809 15 6 0.000000382 -0.000001763 -0.000002611 16 6 0.000000120 -0.000000888 -0.000001673 17 6 0.000000198 0.000002660 -0.000000617 18 6 0.000000071 -0.000001219 -0.000000739 19 6 -0.000000222 -0.000000578 -0.000002384 20 6 0.000000372 0.000003095 -0.000001110 21 6 -0.000000359 -0.000002750 0.000003560 22 6 -0.000000260 -0.000004247 -0.000001227 23 6 0.000000484 0.000001527 -0.000001867 24 6 -0.000000104 -0.000000461 -0.000000173 25 6 0.000000171 -0.000000237 0.000005656 26 6 -0.000000054 -0.000001722 0.000000248 27 6 0.000000173 0.000001698 -0.000000089 28 6 -0.000000285 -0.000000766 0.000001019 29 6 0.000000156 0.000002707 0.000000960 30 6 0.000000055 0.000001689 0.000001061 31 6 0.000000468 0.000002082 0.000001749 32 1 -0.000000061 -0.000001747 -0.000003150 33 1 -0.000000324 -0.000001928 0.000001959 34 1 -0.000000360 -0.000003397 0.000000536 35 1 0.000000339 0.000002745 -0.000002973 36 1 0.000000367 0.000002074 -0.000004198 37 1 0.000000305 0.000001081 -0.000005313 38 1 0.000000177 0.000001967 0.000002136 39 1 0.000000390 0.000003842 0.000000103 40 1 0.000000029 -0.000001822 -0.000002803 41 1 0.000000432 0.000004719 -0.000000853 42 1 -0.000000626 -0.000004060 0.000002669 43 1 -0.000000286 -0.000005027 -0.000001100 44 1 -0.000000199 0.000001218 0.000006801 45 1 -0.000000324 -0.000003472 0.000000089 46 1 0.000000287 0.000002692 -0.000000179 47 1 -0.000000163 -0.000001711 0.000001271 48 1 0.000000345 0.000004449 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006801 RMS 0.000002035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000103 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -3.18D-12 DEPred=-1.65D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 4.11D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00315 0.00497 0.00521 Eigenvalues --- 0.00724 0.00983 0.01297 0.01455 0.01527 Eigenvalues --- 0.01643 0.01804 0.01902 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02128 0.02146 0.02172 Eigenvalues --- 0.02173 0.02190 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02256 0.02262 0.02270 0.02275 Eigenvalues --- 0.02372 0.02463 0.02468 0.02820 0.03876 Eigenvalues --- 0.04006 0.04945 0.05130 0.05324 0.05586 Eigenvalues --- 0.05629 0.05671 0.05906 0.06252 0.06801 Eigenvalues --- 0.07606 0.07804 0.08372 0.09277 0.12729 Eigenvalues --- 0.14518 0.15506 0.15966 0.15987 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16035 0.16061 0.16168 0.16294 0.17260 Eigenvalues --- 0.17621 0.19144 0.19776 0.21003 0.22049 Eigenvalues --- 0.22523 0.22923 0.23183 0.23431 0.23948 Eigenvalues --- 0.24052 0.24383 0.24570 0.24943 0.25017 Eigenvalues --- 0.25066 0.25248 0.25755 0.26219 0.27058 Eigenvalues --- 0.27483 0.28272 0.29316 0.29895 0.31037 Eigenvalues --- 0.32176 0.32556 0.33320 0.33602 0.34327 Eigenvalues --- 0.34431 0.34511 0.34559 0.34835 0.35244 Eigenvalues --- 0.35318 0.35375 0.35415 0.35524 0.35559 Eigenvalues --- 0.35656 0.35796 0.35871 0.35992 0.36249 Eigenvalues --- 0.36668 0.40512 0.41480 0.41853 0.42245 Eigenvalues --- 0.42890 0.43132 0.44810 0.45201 0.45842 Eigenvalues --- 0.46107 0.46653 0.46867 0.47107 0.47424 Eigenvalues --- 0.47894 0.47958 0.48717 0.49932 0.51325 Eigenvalues --- 0.52130 0.52947 0.54525 0.55385 0.59272 Eigenvalues --- 0.62356 0.65536 1.22298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.62942300D-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= 1.42869917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 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1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.147594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761943 -1.455996 2.590365 2 9 0 -3.561561 -1.046817 1.719228 3 9 0 -6.947955 -0.992618 -1.521406 4 8 0 -0.807804 0.398151 -1.194906 5 7 0 -2.256767 1.996807 0.866899 6 7 0 1.600789 -1.023308 0.196130 7 7 0 -2.030653 2.790684 -0.215349 8 7 0 -3.938278 3.410144 0.846276 9 7 0 8.794279 0.587423 -1.735578 10 6 0 -1.523845 -0.145813 -0.105962 11 6 0 -0.842236 -1.501017 0.250465 12 6 0 -1.428045 0.829453 1.089775 13 6 0 -2.985930 -0.386783 -0.484952 14 6 0 -0.760051 -2.410795 -0.970503 15 6 0 0.517353 -1.309155 0.857992 16 6 0 -3.939318 -0.824009 0.435021 17 6 0 -3.439394 -0.163293 -1.786867 18 6 0 2.690200 -0.895050 1.030124 19 6 0 -5.271886 -1.034812 0.121715 20 6 0 -4.766093 -0.362166 -2.155103 21 6 0 -3.399944 2.371777 1.469659 22 6 0 2.418168 -1.093344 2.365035 23 6 0 -5.660587 -0.795965 -1.188482 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068449 3.618047 -0.172517 26 6 0 5.138320 -0.426548 1.262537 27 6 0 4.131924 -0.414754 -0.932654 28 6 0 6.369653 -0.127750 0.707296 29 6 0 5.358903 -0.115959 -1.500380 30 6 0 6.490979 0.030041 -0.683444 31 6 0 7.755486 0.336304 -1.260652 32 1 0 -1.480911 -1.969986 1.007483 33 1 0 -0.388116 1.150034 1.199540 34 1 0 -1.755028 0.369032 2.022858 35 1 0 -0.120087 -1.965641 -1.733742 36 1 0 -1.752161 -2.572907 -1.399513 37 1 0 -0.343180 -3.381844 -0.694641 38 1 0 -1.067673 1.334295 -1.263727 39 1 0 -2.718100 0.171286 -2.524767 40 1 0 -5.976007 -1.369974 0.872869 41 1 0 -5.106226 -0.186499 -3.168905 42 1 0 -3.783543 1.870531 2.347722 43 1 0 3.092357 -1.056921 3.208879 44 1 0 -3.189164 4.403544 -0.905327 45 1 0 5.064216 -0.543992 2.339118 46 1 0 3.253674 -0.528076 -1.558713 47 1 0 7.242968 -0.014532 1.340701 48 1 0 5.450950 0.006102 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.750080 4.687463 0.000000 4 O 4.497804 4.261841 6.304149 0.000000 5 N 4.899469 3.419445 6.053751 2.984332 0.000000 6 N 2.573566 5.382401 8.719627 3.123595 4.944873 7 N 5.805594 4.562092 6.340269 2.859914 1.361114 8 N 6.986647 4.557243 5.835099 4.799832 2.196684 9 N 9.349212 12.933414 15.822778 9.619155 11.440493 10 C 3.769826 2.880176 5.669349 1.412236 2.464641 11 C 2.837348 3.123827 6.377915 2.386864 3.823044 12 C 3.503012 2.910067 6.372410 2.406343 1.448852 13 C 4.964609 2.371794 4.139917 2.421650 2.835610 14 C 3.988469 4.116254 6.372195 2.818299 5.004314 15 C 1.755706 4.177091 7.841719 2.980826 4.315694 16 C 5.210257 1.357031 3.592761 3.735869 3.312778 17 C 6.203424 3.617768 3.615003 2.755160 3.620375 18 C 2.543067 6.291456 9.970650 4.342713 5.732536 19 C 6.532895 2.340386 2.347516 4.869795 4.340156 20 C 7.367165 4.114619 2.357872 4.143442 4.581918 21 C 5.764472 3.431499 5.731840 4.208835 1.345650 22 C 1.710372 6.014681 10.140948 5.030371 5.800730 23 C 7.480923 3.594943 1.344183 4.997545 4.859028 24 C 3.975589 7.679275 11.131275 5.174381 6.776326 25 C 6.931906 5.057946 6.174811 4.064914 2.089887 26 C 4.687811 8.733913 12.415668 6.486567 7.792080 27 C 4.985240 8.162211 11.110548 5.013033 7.061827 28 C 6.062721 10.024854 13.530476 7.443845 8.885626 29 C 6.297772 9.529274 12.338060 6.195636 8.250226 30 C 6.763725 10.391632 13.503812 7.325935 9.099164 31 C 8.182439 11.784238 14.765676 8.563765 10.369617 32 H 2.792865 2.384938 6.102385 3.303281 4.044400 33 H 3.169924 3.894481 7.417950 2.544570 2.078348 34 H 3.160369 2.315250 6.432915 3.354413 2.058552 35 H 4.442479 4.960947 6.900119 2.520082 5.199014 36 H 4.846373 3.915281 5.432168 3.124237 5.125772 37 H 3.965028 4.651568 7.072127 3.841158 5.918624 38 H 5.097768 4.559298 6.329189 0.973979 2.528327 39 H 6.397134 4.495186 4.500342 2.338639 3.879273 40 H 6.953932 2.578819 2.611443 5.840572 5.016772 41 H 8.319629 5.198076 2.599240 4.766018 5.401293 42 H 5.637916 2.992524 5.760319 4.855217 2.130686 43 H 2.443900 6.818635 11.098990 6.059852 6.589632 44 H 7.884499 6.060809 6.605045 4.668823 3.130900 45 H 4.405046 8.662628 12.625259 6.917917 7.887958 46 H 4.927941 7.580331 10.212268 4.181609 6.528675 47 H 6.755972 10.860329 14.509673 8.450712 9.721880 48 H 7.127422 10.038423 12.483559 6.420976 8.672653 6 7 8 9 10 6 N 0.000000 7 N 5.282350 0.000000 8 N 7.124566 2.269319 0.000000 9 N 7.620515 11.150992 13.294800 0.000000 10 C 3.259539 2.981918 4.402393 10.471722 0.000000 11 C 2.489885 4.477502 5.836092 10.058248 1.558272 12 C 3.661306 2.431649 3.608397 10.608351 1.545997 13 C 4.680495 3.328894 4.134705 11.886398 1.529507 14 C 2.976528 5.407409 6.876419 10.042902 2.541841 15 C 1.301385 4.945006 6.490344 8.878688 2.539501 16 C 5.548835 4.139081 4.254078 12.994157 2.566539 17 C 5.484100 3.630455 4.466741 12.256792 2.548544 18 C 1.377974 6.117377 7.906024 6.863426 4.428344 19 C 6.873087 5.025298 4.696928 14.280692 3.858752 20 C 6.819281 4.602797 4.891203 13.600052 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512917 22 C 2.318871 6.444849 7.936778 7.764972 4.747959 23 C 7.395702 5.194945 4.979753 14.531215 4.325179 24 C 2.452685 6.938164 8.890295 5.399670 5.567445 25 C 6.593925 1.327924 1.355642 12.343101 4.069013 26 C 3.742656 7.995556 9.862967 4.835583 6.807059 27 C 2.837452 6.983317 9.106184 4.835969 5.722192 28 C 4.879075 8.940564 10.899057 3.515384 7.935303 29 C 4.221949 8.043968 10.216544 3.514522 7.022644 30 C 5.079089 8.969865 11.069531 2.592847 8.037525 31 C 6.469239 10.143232 12.273212 1.169490 9.363318 32 H 3.324360 4.945859 5.916962 10.938201 2.137572 33 H 3.112232 2.718745 4.223333 9.656492 2.161813 34 H 4.066577 3.309069 3.924192 11.200956 2.202359 35 H 2.752056 5.345879 7.080547 9.272758 2.816378 36 H 4.023631 5.499810 6.754226 11.014899 2.759744 37 H 3.183580 6.416961 7.837745 10.016576 3.494625 38 H 3.848397 2.036541 4.123304 9.901442 1.933710 39 H 5.242436 3.559107 4.831456 11.546898 2.716140 40 H 7.614854 5.836190 5.196400 15.126029 4.720003 41 H 7.550349 5.200602 5.515580 13.995621 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897748 43 H 3.361928 7.264615 8.658313 7.724211 5.755659 44 H 7.321720 2.102269 2.148518 12.603769 4.910083 45 H 4.100910 8.245152 9.945283 5.638849 7.038431 46 H 2.461048 6.383017 8.545040 5.654549 5.008123 47 H 5.844814 9.812777 11.704406 3.497486 8.886343 48 H 4.853834 8.324289 10.556830 3.495646 7.400299 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501460 2.900335 3.863582 2.487722 0.000000 16 C 3.175582 3.077195 1.395157 3.821141 4.502909 17 C 3.561666 3.647758 1.396625 3.591183 4.895317 18 C 3.667856 4.465133 5.896800 4.266641 2.218643 19 C 4.455976 4.380381 2.452260 4.841789 5.842316 20 C 4.741350 4.805388 2.441105 4.652798 6.155513 21 C 4.798629 2.532086 3.406106 5.983010 5.410048 22 C 3.907408 4.485175 6.150279 4.791928 2.435334 23 C 5.077812 5.074135 2.795742 5.164343 6.528274 24 C 4.932429 5.641407 7.049967 5.295439 3.580019 25 C 5.598192 3.472832 4.017846 6.504799 6.180392 26 C 6.160018 6.687641 8.310159 6.611693 4.721863 27 C 5.227046 6.045786 7.131975 5.283657 4.131766 28 C 7.355671 7.865534 9.434802 7.672026 5.972255 29 C 6.590749 7.325666 8.410748 6.556573 5.515999 30 C 7.549328 8.154404 9.488148 7.656208 6.312976 31 C 8.920764 9.492362 10.793636 8.952380 7.719245 32 H 1.095862 2.801147 2.645558 2.150902 2.110001 33 H 2.852199 1.093743 3.456582 4.186517 2.642753 34 H 2.733432 1.090664 2.894043 4.204477 3.055641 35 H 2.162049 4.182769 3.502190 1.090986 2.748525 36 H 2.167796 4.228198 2.671656 1.092983 3.441524 37 H 2.163282 4.700648 3.999811 1.092162 2.728960 38 H 3.222204 2.433867 2.692269 3.769126 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056529 3.427959 5.629167 6.493662 41 H 5.621536 5.718176 3.426277 5.354410 7.007204 42 H 4.941367 2.866120 3.708866 6.203375 5.552244 43 H 4.942717 5.336950 7.144162 5.843052 3.495846 44 H 6.458156 4.456019 4.813029 7.234642 7.034380 45 H 6.337550 6.752530 8.532581 6.954181 4.842847 46 H 4.582163 5.547600 6.332897 4.472204 3.733362 47 H 8.292694 8.715604 10.397208 8.667875 6.866073 48 H 7.060872 7.837426 8.700657 6.854974 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656554 6.785487 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757825 1.391143 8.125635 2.427381 0.000000 21 C 3.402124 4.127117 6.924970 4.114118 4.741276 22 C 6.649446 7.239774 1.376703 8.010796 8.519383 23 C 2.366287 2.385798 8.641046 1.387354 1.386599 24 C 7.941633 7.779518 1.463879 9.287643 9.147617 25 C 4.567206 4.128227 7.414609 5.156627 4.759699 26 C 9.123940 9.107434 2.503358 10.490179 10.477682 27 C 8.196522 7.623502 2.482287 9.483027 8.981752 28 C 10.336043 10.121241 3.772444 11.691496 11.500136 29 C 9.523866 8.803088 3.759310 10.793014 10.149130 30 C 10.524802 9.993359 4.270600 11.838377 11.359634 31 C 11.873924 11.218371 5.693944 13.172065 12.572901 32 H 2.772137 3.861113 4.307455 4.003827 4.835231 33 H 4.134292 4.466963 3.699609 5.457698 5.719009 34 H 2.952236 4.199341 4.726889 4.237147 5.201589 35 H 4.537994 3.777444 4.084462 5.554296 4.932956 36 H 3.347807 2.966991 5.334126 4.131384 3.813408 37 H 4.555311 4.597670 4.284898 5.519704 5.550997 38 H 3.973709 2.853333 4.934911 5.020710 4.165434 39 H 3.352958 1.084760 6.559271 3.870447 2.148371 40 H 2.153577 3.868421 8.680635 1.082753 3.412943 41 H 3.841403 2.165386 8.883589 3.402243 1.083672 42 H 3.308057 4.620574 7.161973 3.951113 5.121110 43 H 7.562605 8.271627 2.221465 8.915808 9.539928 44 H 5.448538 4.657867 8.147883 5.913397 5.173068 45 H 9.206933 9.459390 2.733616 10.582664 10.810461 46 H 7.470052 6.706883 2.674743 8.704354 8.043623 47 H 11.248068 11.131787 4.647523 12.615406 12.512356 48 H 9.895621 8.926772 4.628929 11.105502 10.232276 21 22 23 24 25 21 C 0.000000 22 C 6.830754 0.000000 23 C 4.712834 8.830753 0.000000 24 C 8.028484 2.531810 9.800406 0.000000 25 C 2.088018 7.664159 5.218703 8.241948 0.000000 26 C 8.987518 3.009875 11.079727 1.404596 9.261165 27 C 8.382416 3.777856 9.803267 1.404065 8.287741 28 C 10.113054 4.392573 12.197014 2.426397 10.192292 29 C 9.577441 4.954255 11.044856 2.426744 9.312694 30 C 10.389896 5.209895 12.190073 2.806824 10.223379 31 C 11.663677 6.608817 13.463961 4.230180 11.362721 32 H 4.769403 4.220695 4.865211 5.680621 5.927798 33 H 3.261400 3.777083 6.106432 4.772433 3.893303 34 H 2.650050 4.435222 5.188768 6.037586 4.135316 35 H 6.311295 4.899349 5.688813 4.866759 6.504447 36 H 5.949557 5.809696 4.298587 6.363690 6.447173 37 H 6.865285 4.714223 5.933419 5.295531 7.529818 38 H 3.739954 5.586809 5.063450 5.680922 3.226355 39 H 4.611128 7.203521 3.373345 7.386063 4.187599 40 H 4.581807 8.530256 2.162902 10.014642 5.867459 41 H 5.565290 9.384209 2.144957 9.807362 5.254089 42 H 1.081383 6.873578 4.810222 8.374188 3.149090 43 H 7.545252 1.080707 9.798923 2.938023 8.440656 44 H 3.132581 8.506070 5.763939 8.849563 1.081013 45 H 8.994425 2.702596 11.292867 2.164341 9.474761 46 H 7.864529 4.051345 8.925966 2.148186 7.686423 47 H 10.907919 5.048940 13.172286 3.409714 11.036792 48 H 10.014480 5.899607 11.226333 3.410425 9.560111 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138957 8.069405 7.517304 8.391088 33 H 5.747267 5.236944 6.895105 6.474607 7.219554 34 H 6.980636 6.633670 8.245479 7.953392 8.685367 35 H 6.244785 4.596367 7.173091 5.787496 6.985131 36 H 7.692340 6.284746 8.739639 7.524228 8.673952 37 H 6.527723 5.374647 7.590565 6.620346 7.638508 38 H 6.927982 5.495870 7.831751 6.592429 7.692270 39 H 8.742106 7.056990 9.650021 8.146770 9.392420 40 H 11.161101 10.312257 12.409104 11.648393 12.641514 41 H 11.164499 9.507699 12.112976 10.597542 11.862528 42 H 9.276521 8.867807 10.477190 10.116242 10.869276 43 H 2.893369 4.318029 4.226339 5.310345 5.280369 44 H 9.867950 8.764421 10.700662 9.687593 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311437 0.000000 34 H 10.061430 2.564593 1.776587 0.000000 35 H 8.218723 3.060421 4.287589 4.715483 0.000000 36 H 9.943748 2.496141 4.740884 4.513052 1.773174 37 H 8.929355 2.486965 4.912011 4.842229 1.770630 38 H 8.879421 4.030811 2.561921 3.493685 3.465316 39 H 10.550887 4.311899 4.500804 4.652688 3.455699 40 H 14.000614 4.536962 6.138541 4.707790 6.437472 41 H 13.013009 5.810849 6.567359 6.204318 5.485128 42 H 12.187017 4.674177 3.656003 2.544584 6.692943 43 H 6.607764 5.156996 4.584952 5.190099 5.964484 44 H 11.681355 6.870143 4.781387 5.187321 7.118429 45 H 4.579978 6.829743 5.822052 6.887359 6.744351 46 H 4.593725 5.575012 4.866893 6.222503 3.671442 47 H 2.674471 8.946558 7.720725 9.031965 8.214232 48 H 2.673213 8.048980 7.046028 8.555312 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969028 4.805280 0.000000 39 H 3.119268 4.649122 2.380488 0.000000 40 H 4.944860 6.183320 5.997488 4.953117 0.000000 41 H 4.480563 6.246505 4.717248 2.499214 4.300357 42 H 6.157306 6.977070 4.550391 5.269132 4.181264 43 H 6.856007 5.696108 6.559570 8.254974 9.369641 44 H 7.140032 8.291940 3.748262 4.555929 6.652968 45 H 8.034727 6.818873 7.355849 9.205077 11.167751 46 H 5.409718 4.672041 4.714815 6.089700 9.581670 47 H 9.745070 8.545821 8.813009 10.686405 13.296518 48 H 7.740584 6.970217 6.780458 8.170871 12.014706 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423557 7.522603 0.000000 44 H 5.465108 4.165545 9.284443 0.000000 45 H 11.571690 9.171305 2.215357 10.154941 0.000000 46 H 8.520406 8.398569 4.799545 8.139899 4.297837 47 H 13.147955 11.231718 4.669501 11.549607 2.454409 48 H 10.575651 10.629206 6.335631 9.837435 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605607 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8984638444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000005011 -0.000001862 2 9 -0.000000250 -0.000003013 -0.000001979 3 9 0.000000123 0.000001940 -0.000002489 4 8 0.000000292 0.000001602 0.000000434 5 7 -0.000000691 -0.000001936 0.000003305 6 7 -0.000000155 -0.000000743 -0.000000968 7 7 -0.000000344 0.000000617 0.000004643 8 7 -0.000000475 -0.000001967 0.000004606 9 7 0.000000104 0.000003119 0.000002435 10 6 -0.000000067 -0.000000034 -0.000000036 11 6 0.000000042 -0.000000398 -0.000002384 12 6 -0.000000079 -0.000002062 0.000001193 13 6 0.000000051 0.000000491 -0.000001001 14 6 0.000000311 0.000001455 -0.000003752 15 6 -0.000000009 -0.000000415 -0.000002318 16 6 0.000000093 -0.000001026 -0.000001756 17 6 0.000000237 0.000002603 -0.000000608 18 6 0.000000147 -0.000001795 -0.000000825 19 6 -0.000000191 -0.000000572 -0.000002390 20 6 0.000000330 0.000003101 -0.000001083 21 6 0.000000289 -0.000002321 0.000003831 22 6 -0.000000551 -0.000003012 -0.000001182 23 6 0.000000459 0.000001556 -0.000001767 24 6 -0.000000093 -0.000000618 -0.000000184 25 6 -0.000000177 0.000000475 0.000005363 26 6 -0.000000168 -0.000001685 0.000000183 27 6 0.000000114 0.000001726 0.000000134 28 6 -0.000000226 -0.000000836 0.000000991 29 6 0.000000151 0.000002703 0.000000847 30 6 0.000000068 0.000001328 0.000001162 31 6 0.000000419 0.000002888 0.000001772 32 1 -0.000000063 -0.000001743 -0.000003220 33 1 -0.000000264 -0.000001932 0.000002008 34 1 -0.000000358 -0.000003354 0.000000488 35 1 0.000000362 0.000002762 -0.000003025 36 1 0.000000386 0.000002073 -0.000004177 37 1 0.000000341 0.000001039 -0.000005342 38 1 0.000000025 0.000001945 0.000002218 39 1 0.000000385 0.000003847 0.000000089 40 1 0.000000008 -0.000001813 -0.000002848 41 1 0.000000438 0.000004723 -0.000000858 42 1 -0.000000492 -0.000004034 0.000002615 43 1 -0.000000377 -0.000004872 -0.000001086 44 1 -0.000000208 0.000001251 0.000006754 45 1 -0.000000325 -0.000003450 0.000000079 46 1 0.000000272 0.000002676 -0.000000187 47 1 -0.000000165 -0.000001716 0.000001231 48 1 0.000000382 0.000004440 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000771 RMS 0.000000124 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 9.09D-12 DEPred=-2.15D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 5.16D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00225 0.00314 0.00497 0.00528 Eigenvalues --- 0.00717 0.00988 0.01309 0.01437 0.01529 Eigenvalues --- 0.01640 0.01804 0.01898 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02128 0.02146 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02272 0.02341 Eigenvalues --- 0.02406 0.02454 0.02472 0.02833 0.03859 Eigenvalues --- 0.04004 0.04946 0.05130 0.05343 0.05604 Eigenvalues --- 0.05629 0.05674 0.05912 0.06279 0.06848 Eigenvalues --- 0.07603 0.07829 0.08357 0.09276 0.12741 Eigenvalues --- 0.14505 0.15468 0.15932 0.15988 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16023 0.16049 0.16134 0.16328 0.17223 Eigenvalues --- 0.17640 0.19125 0.19655 0.21038 0.22041 Eigenvalues --- 0.22525 0.22896 0.23104 0.23471 0.23931 Eigenvalues --- 0.24031 0.24400 0.24580 0.24917 0.25004 Eigenvalues --- 0.25060 0.25267 0.25755 0.26222 0.26995 Eigenvalues --- 0.27416 0.28268 0.29239 0.29871 0.30949 Eigenvalues --- 0.32178 0.32620 0.33334 0.33705 0.34312 Eigenvalues --- 0.34436 0.34511 0.34561 0.34836 0.35233 Eigenvalues --- 0.35313 0.35375 0.35411 0.35529 0.35557 Eigenvalues --- 0.35654 0.35791 0.35863 0.35980 0.36281 Eigenvalues --- 0.36724 0.40802 0.41473 0.41905 0.42248 Eigenvalues --- 0.42840 0.43201 0.44829 0.45195 0.45846 Eigenvalues --- 0.46101 0.46661 0.46880 0.47138 0.47425 Eigenvalues --- 0.47906 0.47988 0.48731 0.50019 0.51392 Eigenvalues --- 0.52154 0.52972 0.54509 0.55395 0.59192 Eigenvalues --- 0.62587 0.65486 1.22227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.57633264D-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= 1.42210739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31780 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 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D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00412 0.00000 0.00000 0.00002 0.00002 0.00414 D86 3.13273 0.00000 0.00000 0.00000 0.00000 3.13273 D87 -3.13312 0.00000 0.00000 0.00001 0.00001 -3.13310 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13434 -0.00000 0.00000 -0.00001 -0.00001 3.13433 D90 -0.00766 -0.00000 0.00000 -0.00001 -0.00001 -0.00767 D91 -0.01179 0.00000 0.00000 -0.00000 -0.00000 -0.01179 D92 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.749545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761937 -1.456021 2.590352 2 9 0 -3.561552 -1.046816 1.719232 3 9 0 -6.947968 -0.992620 -1.521379 4 8 0 -0.807814 0.398142 -1.194926 5 7 0 -2.256754 1.996809 0.866893 6 7 0 1.600788 -1.023316 0.196122 7 7 0 -2.030645 2.790689 -0.215355 8 7 0 -3.938256 3.410156 0.846288 9 7 0 8.794283 0.587430 -1.735557 10 6 0 -1.523848 -0.145817 -0.105975 11 6 0 -0.842237 -1.501022 0.250449 12 6 0 -1.428036 0.829450 1.089761 13 6 0 -2.985936 -0.386786 -0.484953 14 6 0 -0.760048 -2.410795 -0.970522 15 6 0 0.517350 -1.309161 0.857980 16 6 0 -3.939318 -0.824010 0.435027 17 6 0 -3.439409 -0.163299 -1.786866 18 6 0 2.690196 -0.895055 1.030121 19 6 0 -5.271888 -1.034813 0.121730 20 6 0 -4.766111 -0.362172 -2.155092 21 6 0 -3.399919 2.371790 1.469668 22 6 0 2.418157 -1.093342 2.365032 23 6 0 -5.660598 -0.795968 -1.188464 24 6 0 3.998427 -0.576514 0.455661 25 6 0 -3.068435 3.618056 -0.172512 26 6 0 5.138311 -0.426536 1.262545 27 6 0 4.131928 -0.414764 -0.932652 28 6 0 6.369645 -0.127734 0.707310 29 6 0 5.358909 -0.115965 -1.500373 30 6 0 6.490978 0.030048 -0.683431 31 6 0 7.755487 0.336315 -1.260634 32 1 0 -1.480914 -1.969995 1.007463 33 1 0 -0.388104 1.150026 1.199519 34 1 0 -1.755014 0.369031 2.022846 35 1 0 -0.120083 -1.965637 -1.733759 36 1 0 -1.752156 -2.572908 -1.399535 37 1 0 -0.343176 -3.381844 -0.694663 38 1 0 -1.067685 1.334286 -1.263748 39 1 0 -2.718119 0.171278 -2.524771 40 1 0 -5.976004 -1.369972 0.872890 41 1 0 -5.106250 -0.186507 -3.168893 42 1 0 -3.783510 1.870546 2.347736 43 1 0 3.092341 -1.056912 3.208879 44 1 0 -3.189154 4.403554 -0.905322 45 1 0 5.064201 -0.543971 2.339127 46 1 0 3.253682 -0.528097 -1.558715 47 1 0 7.242956 -0.014505 1.340719 48 1 0 5.450961 0.006088 -2.574474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429318 0.000000 3 F 8.750069 4.687463 0.000000 4 O 4.497818 4.261842 6.304148 0.000000 5 N 4.899473 3.419450 6.053761 2.984336 0.000000 6 N 2.573566 5.382395 8.719633 3.123608 4.944868 7 N 5.805604 4.562099 6.340284 2.859922 1.361114 8 N 6.986648 4.557250 5.835122 4.799838 2.196684 9 N 9.349212 12.933406 15.822797 9.619167 11.440476 10 C 3.769831 2.880177 5.669350 1.412236 2.464644 11 C 2.837348 3.123828 6.377915 2.386864 3.823047 12 C 3.503017 2.910069 6.372413 2.406345 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835617 14 C 3.988465 4.116266 6.372207 2.818291 5.004318 15 C 1.755706 4.177083 7.841716 2.980833 4.315689 16 C 5.210246 1.357031 3.592761 3.735868 3.312786 17 C 6.203424 3.617768 3.615003 2.755159 3.620384 18 C 2.543066 6.291443 9.970650 4.342725 5.732524 19 C 6.532882 2.340386 2.347516 4.869794 4.340165 20 C 7.367160 4.114619 2.357872 4.143441 4.581927 21 C 5.764469 3.431511 5.731865 4.208842 1.345650 22 C 1.710372 6.014661 10.140939 5.030379 5.800711 23 C 7.480914 3.594943 1.344183 4.997544 4.859038 24 C 3.975589 7.679263 11.131280 5.174394 6.776311 25 C 6.931914 5.057954 6.174833 4.064921 2.089888 26 C 4.687810 8.733896 12.415669 6.486576 7.792055 27 C 4.985240 8.162207 11.110564 5.013049 7.061820 28 C 6.062721 10.024838 13.530481 7.443855 8.885601 29 C 6.297772 9.529269 12.338079 6.195650 8.250217 30 C 6.763725 10.391622 13.503825 7.325947 9.099147 31 C 8.182439 11.784228 14.765692 8.563777 10.369599 32 H 2.792863 2.384938 6.102375 3.303279 4.044406 33 H 3.169935 3.894482 7.417953 2.544573 2.078349 34 H 3.160366 2.315251 6.432916 3.354414 2.058551 35 H 4.442477 4.960957 6.900137 2.520073 5.199013 36 H 4.846370 3.915301 5.432183 3.124225 5.125781 37 H 3.965021 4.651580 7.072138 3.841152 5.918628 38 H 5.097786 4.559297 6.329186 0.973979 2.528331 39 H 6.397138 4.495186 4.500342 2.338637 3.879280 40 H 6.953915 2.578818 2.611443 5.840572 5.016780 41 H 8.319626 5.198076 2.599239 4.766016 5.401303 42 H 5.637908 2.992538 5.760344 4.855223 2.130686 43 H 2.443900 6.818610 11.098977 6.059859 6.589607 44 H 7.884509 6.060816 6.605066 4.668830 3.130900 45 H 4.405045 8.662606 12.625252 6.917923 7.887928 46 H 4.927941 7.580332 10.212289 4.181628 6.528678 47 H 6.755972 10.860310 14.509674 8.450720 9.721851 48 H 7.127422 10.038422 12.483585 6.420992 8.672649 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124563 2.269318 0.000000 9 N 7.620515 11.150983 13.294783 0.000000 10 C 3.259543 2.981924 4.402399 10.471724 0.000000 11 C 2.489885 4.477507 5.836096 10.058249 1.558272 12 C 3.661298 2.431650 3.608397 10.608336 1.545998 13 C 4.680499 3.328905 4.134717 11.886407 1.529507 14 C 2.976526 5.407414 6.876429 10.042901 2.541841 15 C 1.301385 4.945007 6.490340 8.878689 2.539501 16 C 5.548835 4.139091 4.254091 12.994159 2.566539 17 C 5.484110 3.630469 4.466758 12.256812 2.548544 18 C 1.377974 6.117372 7.906010 6.863426 4.428344 19 C 6.873089 5.025310 4.696946 14.280698 3.858752 20 C 6.819291 4.602812 4.891224 13.600074 3.841609 21 C 6.177033 2.211264 1.325373 12.734047 3.512924 22 C 2.318871 6.444837 7.936754 7.764973 4.747955 23 C 7.395708 5.194960 4.979774 14.531231 4.325179 24 C 2.452685 6.938157 8.890279 5.399670 5.567446 25 C 6.593927 1.327924 1.355642 12.343090 4.069020 26 C 3.742656 7.995539 9.862938 4.835584 6.807056 27 C 2.837452 6.983319 9.106180 4.835969 5.722196 28 C 4.879075 8.940546 10.899028 3.515384 7.935300 29 C 4.221949 8.043967 10.216537 3.514523 7.022648 30 C 5.079089 8.969855 11.069512 2.592847 8.037526 31 C 6.469239 10.143221 12.273192 1.169490 9.363319 32 H 3.324359 4.945866 5.916969 10.938201 2.137571 33 H 3.112220 2.718746 4.223332 9.656470 2.161814 34 H 4.066566 3.309070 3.924191 11.200935 2.202359 35 H 2.752055 5.345880 7.080554 9.272759 2.816378 36 H 4.023629 5.499818 6.754243 11.014900 2.759745 37 H 3.183575 6.416966 7.837754 10.016573 3.494626 38 H 3.848410 2.036548 4.123307 9.901455 1.933709 39 H 5.242450 3.559121 4.831470 11.546924 2.716139 40 H 7.614852 5.836201 5.196417 15.126031 4.720003 41 H 7.550361 5.200618 5.515602 13.995651 4.713463 42 H 6.480320 3.238616 2.156082 13.286103 3.897755 43 H 3.361928 7.264598 8.658281 7.724211 5.755654 44 H 7.321724 2.102269 2.148518 12.603764 4.910090 45 H 4.100910 8.245129 9.945246 5.638849 7.038425 46 H 2.461048 6.383029 8.545048 5.654549 5.008132 47 H 5.844815 9.812754 11.704370 3.497486 8.886339 48 H 4.853834 8.324294 10.556831 3.495646 7.400306 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047453 0.000000 15 C 1.501460 2.900328 3.863581 2.487722 0.000000 16 C 3.175582 3.077197 1.395157 3.821153 4.502904 17 C 3.561664 3.647760 1.396625 3.591188 4.895319 18 C 3.667856 4.465120 5.896800 4.266640 2.218643 19 C 4.455976 4.380383 2.452260 4.841802 5.842312 20 C 4.741349 4.805391 2.441105 4.652806 6.155513 21 C 4.798635 2.532087 3.406122 5.983023 5.410042 22 C 3.907408 4.485158 6.150273 4.791930 2.435334 23 C 5.077811 5.074138 2.795742 5.164354 6.528272 24 C 4.932429 5.641393 7.049970 5.295439 3.580018 25 C 5.598198 3.472834 4.017859 6.504807 6.180392 26 C 6.160018 6.687620 8.310158 6.611696 4.721863 27 C 5.227046 6.045777 7.131985 5.283655 4.131765 28 C 7.355671 7.865513 9.434802 7.672028 5.972255 29 C 6.590749 7.325655 8.410759 6.556571 5.515999 30 C 7.549329 8.154388 9.488153 7.656208 6.312976 31 C 8.920765 9.492346 10.793643 8.952381 7.719245 32 H 1.095862 2.801153 2.645552 2.150902 2.110001 33 H 2.852197 1.093743 3.456583 4.186510 2.642745 34 H 2.733432 1.090664 2.894043 4.204479 3.055631 35 H 2.162049 4.182764 3.502200 1.090987 2.748525 36 H 2.167796 4.228201 2.671666 1.092983 3.441524 37 H 2.163282 4.700647 3.999817 1.092162 2.728959 38 H 3.222203 2.433869 2.692266 3.769119 3.741909 39 H 3.743978 3.893887 2.131671 3.594000 4.909477 40 H 5.173023 5.056531 3.427959 5.629181 6.493656 41 H 5.621535 5.718178 3.426277 5.354415 7.007206 42 H 4.941373 2.866120 3.708881 6.203390 5.552235 43 H 4.942717 5.336930 7.144153 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234650 7.034381 45 H 6.337549 6.752505 8.532575 6.954185 4.842847 46 H 4.582163 5.547598 6.332912 4.472198 3.733362 47 H 8.292694 8.715580 10.397207 8.667878 6.866073 48 H 7.060873 7.837419 8.700672 6.854971 6.152410 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656548 6.785494 0.000000 19 C 1.385040 2.785723 8.014954 0.000000 20 C 2.757824 1.391143 8.125641 2.427381 0.000000 21 C 3.402142 4.127136 6.924952 4.114140 4.741299 22 C 6.649432 7.239773 1.376703 8.010782 8.519380 23 C 2.366287 2.385798 8.641046 1.387354 1.386599 24 C 7.941629 7.779529 1.463879 9.287642 9.147628 25 C 4.567219 4.128245 7.414602 5.156644 4.759721 26 C 9.123931 9.107441 2.503358 10.490172 10.477689 27 C 8.196526 7.623520 2.482287 9.483035 8.981772 28 C 10.336037 10.121251 3.772444 11.691492 11.500146 29 C 9.523871 8.803108 3.759310 10.793023 10.149153 30 C 10.524801 9.993375 4.270600 11.838380 11.359651 31 C 11.873925 11.218388 5.693945 13.172070 12.572922 32 H 2.772132 3.861104 4.307455 4.003820 4.835222 33 H 4.134294 4.466965 3.699592 5.457700 5.719012 34 H 2.952237 4.199341 4.726870 4.237148 5.201589 35 H 4.538006 3.777455 4.084463 5.554311 4.932971 36 H 3.347826 2.966995 5.334126 4.131404 3.813416 37 H 4.555321 4.597673 4.284897 5.519716 5.551002 38 H 3.973708 2.853329 4.934923 5.020707 4.165431 39 H 3.352958 1.084760 6.559283 3.870447 2.148371 40 H 2.153577 3.868421 8.680627 1.082753 3.412943 41 H 3.841403 2.165386 8.883598 3.402243 1.083672 42 H 3.308076 4.620591 7.161950 3.951136 5.121132 43 H 7.562587 8.271624 2.221465 8.915790 9.539922 44 H 5.448550 4.657885 8.147880 5.913412 5.173089 45 H 9.206919 9.459392 2.733616 10.582651 10.810461 46 H 7.470062 6.706907 2.674742 8.704367 8.043648 47 H 11.248059 11.131794 4.647523 12.615399 12.512364 48 H 9.895630 8.926797 4.628929 11.105516 10.232305 21 22 23 24 25 21 C 0.000000 22 C 6.830726 0.000000 23 C 4.712858 8.830744 0.000000 24 C 8.028463 2.531810 9.800411 0.000000 25 C 2.088018 7.664143 5.218724 8.241939 0.000000 26 C 8.987485 3.009875 11.079727 1.404596 9.261145 27 C 8.382407 3.777856 9.803281 1.404065 8.287743 28 C 10.113021 4.392573 12.197017 2.426397 10.192271 29 C 9.577428 4.954255 11.044873 2.426744 9.312693 30 C 10.389872 5.209895 12.190085 2.806824 10.223367 31 C 11.663652 6.608817 13.463974 4.230180 11.362708 32 H 4.769413 4.220695 4.865202 5.680621 5.927806 33 H 3.261397 3.777065 6.106435 4.772413 3.893304 34 H 2.650049 4.435198 5.188769 6.037566 4.135316 35 H 6.311303 4.899352 5.688829 4.866759 6.504453 36 H 5.949578 5.809698 4.298602 6.363690 6.447186 37 H 6.865297 4.714227 5.933428 5.295530 7.529826 38 H 3.739959 5.586816 5.063447 5.680935 3.226361 39 H 4.611144 7.203525 3.373345 7.386079 4.187616 40 H 4.581828 8.530238 2.162902 10.014636 5.867474 41 H 5.565312 9.384209 2.144957 9.807377 5.254112 42 H 1.081383 6.873544 4.810246 8.374162 3.149091 43 H 7.545216 1.080707 9.798911 2.938023 8.440634 44 H 3.132582 8.506058 5.763959 8.849558 1.081013 45 H 8.994383 2.702596 11.292860 2.164341 9.474733 46 H 7.864531 4.051345 8.925986 2.148186 7.686437 47 H 10.907878 5.048940 13.172287 3.409714 11.036764 48 H 10.014475 5.899607 11.226356 3.410425 9.560118 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138957 8.069405 7.517303 8.391088 33 H 5.747242 5.236928 6.895079 6.474590 7.219532 34 H 6.980610 6.633656 8.245453 7.953376 8.685346 35 H 6.244788 4.596366 7.173093 5.787495 6.985132 36 H 7.692342 6.284744 8.739641 7.524226 8.673952 37 H 6.527726 5.374640 7.590568 6.620340 7.638507 38 H 6.927990 5.495888 7.831759 6.592445 7.692282 39 H 8.742119 7.057014 9.650037 8.146796 9.392442 40 H 11.161089 10.312260 12.409095 11.648398 12.641513 41 H 11.164511 9.507724 12.112992 10.597570 11.862552 42 H 9.276482 8.867793 10.477151 10.116224 10.869247 43 H 2.893369 4.318028 4.226339 5.310344 5.280368 44 H 9.867933 8.764427 10.700645 9.687597 10.624583 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786442 0.000000 33 H 8.545909 3.311442 0.000000 34 H 10.061408 2.564600 1.776587 0.000000 35 H 8.218724 3.060422 4.287577 4.715481 0.000000 36 H 9.943749 2.496141 4.740881 4.513060 1.773174 37 H 8.929354 2.486966 4.912005 4.842232 1.770630 38 H 8.879433 4.030810 2.561927 3.493686 3.465307 39 H 10.550911 4.311891 4.500807 4.652688 3.455706 40 H 14.000615 4.536957 6.138543 4.707791 6.437488 41 H 13.013035 5.810838 6.567362 6.204318 5.485142 42 H 12.186987 4.674188 3.655999 2.544583 6.692952 43 H 6.607764 5.156997 4.584932 5.190071 5.964488 44 H 11.681347 6.870150 4.781389 5.187322 7.118434 45 H 4.579978 6.829744 5.822024 6.887328 6.744355 46 H 4.593725 5.575011 4.866884 6.222496 3.671437 47 H 2.674471 8.946559 7.720696 9.031935 8.214236 48 H 2.673213 8.048980 7.046014 8.555300 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969018 4.805274 0.000000 39 H 3.119262 4.649121 2.380483 0.000000 40 H 4.944883 6.183333 5.997486 4.953117 0.000000 41 H 4.480567 6.246509 4.717244 2.499214 4.300357 42 H 6.157331 6.977084 4.550395 5.269146 4.181287 43 H 6.856010 5.696115 6.559576 8.254977 9.369618 44 H 7.140044 8.291947 3.748267 4.555947 6.652982 45 H 8.034731 6.818880 7.355853 9.205085 11.167733 46 H 5.409714 4.672028 4.714837 6.089729 9.581679 47 H 9.745074 8.545826 8.813016 10.686419 13.296506 48 H 7.740581 6.970208 6.780477 8.170902 12.014716 41 42 43 44 45 41 H 0.000000 42 H 6.034426 0.000000 43 H 10.423554 7.522560 0.000000 44 H 5.465132 4.165546 9.284424 0.000000 45 H 11.571695 9.171257 2.215357 10.154916 0.000000 46 H 8.520436 8.398567 4.799545 8.139917 4.297837 47 H 13.147969 11.231672 4.669501 11.549583 2.454410 48 H 10.575687 10.629196 6.335631 9.837447 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935733 0.0605607 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8975972447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3654 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000002975 -0.000001725 2 9 -0.000000182 -0.000003023 -0.000002074 3 9 0.000000107 0.000001941 -0.000002503 4 8 0.000000263 0.000002156 0.000000589 5 7 -0.000000259 -0.000001162 0.000003522 6 7 -0.000000381 0.000000206 -0.000000998 7 7 -0.000000249 -0.000000189 0.000003989 8 7 -0.000000044 -0.000001150 0.000005599 9 7 0.000000091 0.000003419 0.000002454 10 6 -0.000000272 -0.000000010 0.000000099 11 6 0.000000226 -0.000000706 -0.000002277 12 6 -0.000000028 -0.000001822 0.000001260 13 6 0.000000053 0.000000551 -0.000000954 14 6 0.000000198 0.000001534 -0.000003845 15 6 0.000000356 -0.000002281 -0.000002394 16 6 0.000000079 -0.000000925 -0.000001641 17 6 0.000000283 0.000002640 -0.000000550 18 6 -0.000000007 -0.000000948 -0.000000727 19 6 -0.000000139 -0.000000566 -0.000002383 20 6 0.000000285 0.000003106 -0.000001135 21 6 -0.000000592 -0.000003389 0.000002790 22 6 -0.000000223 -0.000004689 -0.000001306 23 6 0.000000489 0.000001548 -0.000001788 24 6 -0.000000122 -0.000000405 -0.000000175 25 6 -0.000000237 -0.000000113 0.000005397 26 6 -0.000000051 -0.000001732 0.000000204 27 6 0.000000150 0.000001692 0.000000052 28 6 -0.000000220 -0.000000742 0.000000847 29 6 0.000000308 0.000002710 0.000000917 30 6 0.000000088 0.000001600 0.000001170 31 6 0.000000237 0.000002235 0.000001828 32 1 -0.000000038 -0.000001742 -0.000003158 33 1 -0.000000245 -0.000001983 0.000001956 34 1 -0.000000325 -0.000003426 0.000000515 35 1 0.000000328 0.000002723 -0.000002950 36 1 0.000000315 0.000002084 -0.000004225 37 1 0.000000301 0.000001073 -0.000005283 38 1 0.000000223 0.000001946 0.000002176 39 1 0.000000341 0.000003818 0.000000070 40 1 0.000000012 -0.000001815 -0.000002841 41 1 0.000000441 0.000004725 -0.000000863 42 1 -0.000000556 -0.000004012 0.000002596 43 1 -0.000000319 -0.000005102 -0.000001108 44 1 -0.000000180 0.000001263 0.000006784 45 1 -0.000000321 -0.000003484 0.000000086 46 1 0.000000260 0.000002691 -0.000000198 47 1 -0.000000206 -0.000001719 0.000001233 48 1 0.000000348 0.000004447 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000129 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 4.77D-11 DEPred=-3.75D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00289 0.00494 0.00528 Eigenvalues --- 0.00729 0.00985 0.01313 0.01436 0.01531 Eigenvalues --- 0.01634 0.01804 0.01910 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02150 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02263 0.02272 0.02354 Eigenvalues --- 0.02447 0.02464 0.02723 0.02828 0.03875 Eigenvalues --- 0.04033 0.04948 0.05138 0.05349 0.05607 Eigenvalues --- 0.05628 0.05671 0.05914 0.06284 0.06796 Eigenvalues --- 0.07628 0.07820 0.08349 0.09259 0.12731 Eigenvalues --- 0.14531 0.15436 0.15936 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16004 0.16010 Eigenvalues --- 0.16020 0.16049 0.16157 0.16327 0.17335 Eigenvalues --- 0.17622 0.19112 0.19526 0.20907 0.22026 Eigenvalues --- 0.22511 0.22868 0.23219 0.23459 0.23922 Eigenvalues --- 0.24007 0.24406 0.24580 0.24924 0.24991 Eigenvalues --- 0.25062 0.25277 0.25776 0.26217 0.27026 Eigenvalues --- 0.27405 0.28302 0.29353 0.29902 0.30862 Eigenvalues --- 0.32234 0.32711 0.33398 0.33742 0.34312 Eigenvalues --- 0.34440 0.34516 0.34563 0.34845 0.35236 Eigenvalues --- 0.35311 0.35375 0.35410 0.35531 0.35555 Eigenvalues --- 0.35652 0.35789 0.35858 0.35974 0.36329 Eigenvalues --- 0.36757 0.40737 0.41479 0.41880 0.42250 Eigenvalues --- 0.42807 0.43164 0.44871 0.45204 0.45944 Eigenvalues --- 0.46123 0.46677 0.46907 0.47164 0.47403 Eigenvalues --- 0.47871 0.48015 0.48753 0.50070 0.51361 Eigenvalues --- 0.52145 0.52985 0.54547 0.55226 0.59046 Eigenvalues --- 0.62534 0.65110 1.22154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.93821955D-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= 1.42338240D-03 Quartic linear search produced a step of -0.77977. Iteration 1 RMS(Cart)= 0.00003989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 -0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 -0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 -0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 -0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 -0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 -0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 -0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 -0.00000 0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 -0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 -0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 -0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 -0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 -0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 -0.00000 0.00000 -0.00000 2.62029 R37 2.04784 0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 -0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 -0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 -0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 -0.00000 0.00000 -0.00000 2.65256 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 -0.00000 0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 -0.00000 0.00000 -0.00000 2.26729 A6 1.95069 0.00000 -0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 -0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 -0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 -0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 -0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 -0.00000 0.00000 0.00000 1.90627 A20 1.87854 -0.00000 0.00000 -0.00000 0.00000 1.87854 A21 1.93248 -0.00000 -0.00000 0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 -0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 -0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 -0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 -0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 -0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 -0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 -0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 -0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 -0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 -0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 -0.00000 0.00000 0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 -0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 -0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 -0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 -0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 -0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 -0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A71 2.07396 0.00000 -0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 -0.00000 -0.00000 0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 -0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 -0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 -0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 -0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 -0.00000 0.00000 0.00000 2.09708 A83 2.09771 -0.00000 -0.00000 0.00000 -0.00000 2.09771 A84 3.14217 0.00000 -0.00000 0.00000 0.00000 3.14218 A85 3.14217 -0.00000 -0.00001 0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 -0.00002 0.00000 -0.00001 0.00801 D2 -3.12956 -0.00000 -0.00001 0.00000 -0.00001 -3.12957 D3 -0.00650 0.00000 0.00002 -0.00000 0.00001 -0.00649 D4 -3.13635 0.00000 0.00001 -0.00000 0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00001 0.00001 -2.87974 D6 -0.80468 0.00000 0.00000 0.00001 0.00001 -0.80467 D7 1.31823 0.00000 0.00000 0.00001 0.00001 1.31824 D8 3.00425 0.00000 -0.00000 -0.00001 -0.00001 3.00425 D9 0.01587 0.00000 0.00001 0.00000 0.00001 0.01588 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0.00095 D118 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.963978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761951 -1.455955 2.590378 2 9 0 -3.561576 -1.046830 1.719219 3 9 0 -6.947938 -0.992630 -1.521449 4 8 0 -0.807797 0.398167 -1.194881 5 7 0 -2.256789 1.996809 0.866920 6 7 0 1.600795 -1.023306 0.196135 7 7 0 -2.030659 2.790702 -0.215314 8 7 0 -3.938316 3.410125 0.846273 9 7 0 8.794285 0.587376 -1.735611 10 6 0 -1.523847 -0.145805 -0.105946 11 6 0 -0.842232 -1.501007 0.250481 12 6 0 -1.428063 0.829456 1.089796 13 6 0 -2.985927 -0.386781 -0.484953 14 6 0 -0.760048 -2.410787 -0.970485 15 6 0 0.517358 -1.309137 0.858002 16 6 0 -3.939321 -0.824018 0.435008 17 6 0 -3.439379 -0.163285 -1.786871 18 6 0 2.690207 -0.895036 1.030126 19 6 0 -5.271885 -1.034826 0.121688 20 6 0 -4.766074 -0.362162 -2.155120 21 6 0 -3.399984 2.371758 1.469657 22 6 0 2.418175 -1.093302 2.365041 23 6 0 -5.660574 -0.795973 -1.188511 24 6 0 3.998437 -0.576513 0.455654 25 6 0 -3.068465 3.618051 -0.172497 26 6 0 5.138332 -0.426557 1.262526 27 6 0 4.131926 -0.414757 -0.932660 28 6 0 6.369665 -0.127770 0.707279 29 6 0 5.358905 -0.115973 -1.500392 30 6 0 6.490985 0.030018 -0.683462 31 6 0 7.755492 0.336270 -1.260677 32 1 0 -1.480902 -1.969976 1.007503 33 1 0 -0.388137 1.150043 1.199572 34 1 0 -1.755051 0.369029 2.022874 35 1 0 -0.120097 -1.965628 -1.733733 36 1 0 -1.752160 -2.572913 -1.399485 37 1 0 -0.343163 -3.381830 -0.694625 38 1 0 -1.067666 1.334312 -1.263697 39 1 0 -2.718080 0.171303 -2.524761 40 1 0 -5.976011 -1.369996 0.872834 41 1 0 -5.106199 -0.186491 -3.168925 42 1 0 -3.783597 1.870499 2.347705 43 1 0 3.092364 -1.056861 3.208884 44 1 0 -3.189174 4.403556 -0.905301 45 1 0 5.064233 -0.544000 2.339107 46 1 0 3.253671 -0.528073 -1.558715 47 1 0 7.242984 -0.014559 1.340679 48 1 0 5.450947 0.006085 -2.574494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429355 0.000000 3 F 8.750096 4.687463 0.000000 4 O 4.497785 4.261841 6.304149 0.000000 5 N 4.899457 3.419447 6.053753 2.984336 0.000000 6 N 2.573566 5.382416 8.719625 3.123592 4.944896 7 N 5.805573 4.562101 6.340285 2.859924 1.361114 8 N 6.986641 4.557237 5.835082 4.799828 2.196684 9 N 9.349212 12.933436 15.822765 9.619157 11.440538 10 C 3.769819 2.880175 5.669349 1.412236 2.464644 11 C 2.837349 3.123827 6.377918 2.386864 3.823046 12 C 3.503000 2.910068 6.372410 2.406344 1.448852 13 C 4.964612 2.371794 4.139917 2.421650 2.835613 14 C 3.988475 4.116241 6.372183 2.818307 5.004317 15 C 1.755707 4.177105 7.841723 2.980815 4.315699 16 C 5.210271 1.357031 3.592761 3.735869 3.312782 17 C 6.203425 3.617768 3.615003 2.755159 3.620377 18 C 2.543067 6.291476 9.970652 4.342702 5.732554 19 C 6.532913 2.340386 2.347516 4.869795 4.340159 20 C 7.367170 4.114619 2.357872 4.143442 4.581919 21 C 5.764470 3.431492 5.731823 4.208831 1.345650 22 C 1.710372 6.014704 10.140957 5.030350 5.800727 23 C 7.480936 3.594943 1.344183 4.997544 4.859030 24 C 3.975589 7.679296 11.131272 5.174375 6.776354 25 C 6.931891 5.057950 6.174817 4.064916 2.089889 26 C 4.687811 8.733940 12.415671 6.486561 7.792113 27 C 4.985240 8.162226 11.110535 5.013030 7.061857 28 C 6.062721 10.024880 13.530475 7.443842 8.885664 29 C 6.297772 9.529289 12.338045 6.195635 8.250261 30 C 6.763726 10.391653 13.503803 7.325934 9.099204 31 C 8.182440 11.784259 14.765664 8.563766 10.369659 32 H 2.792866 2.384940 6.102400 3.303281 4.044397 33 H 3.169901 3.894482 7.417950 2.544570 2.078348 34 H 3.160368 2.315252 6.432916 3.354413 2.058552 35 H 4.442489 4.960931 6.900087 2.520083 5.199015 36 H 4.846375 3.915255 5.432152 3.124259 5.125777 37 H 3.965036 4.651564 7.072127 3.841161 5.918627 38 H 5.097743 4.559299 6.329194 0.973979 2.528329 39 H 6.397127 4.495186 4.500342 2.338638 3.879274 40 H 6.953954 2.578818 2.611444 5.840572 5.016774 41 H 8.319633 5.198075 2.599239 4.766018 5.401294 42 H 5.637925 2.992507 5.760288 4.855210 2.130686 43 H 2.443901 6.818659 11.099002 6.059827 6.589623 44 H 7.884480 6.060816 6.605056 4.668827 3.130901 45 H 4.405046 8.662659 12.625269 6.917911 7.887991 46 H 4.927942 7.580340 10.212249 4.181605 6.528699 47 H 6.755972 10.860359 14.509675 8.450710 9.721921 48 H 7.127422 10.038434 12.483537 6.420976 8.672687 6 7 8 9 10 6 N 0.000000 7 N 5.282367 0.000000 8 N 7.124587 2.269318 0.000000 9 N 7.620515 11.151026 13.294855 0.000000 10 C 3.259547 2.981927 4.402388 10.471734 0.000000 11 C 2.489885 4.477509 5.836088 10.058248 1.558272 12 C 3.661330 2.431650 3.608397 10.608390 1.545998 13 C 4.680497 3.328909 4.134695 11.886401 1.529507 14 C 2.976522 5.407422 6.876410 10.042892 2.541841 15 C 1.301384 4.945006 6.490347 8.878688 2.539500 16 C 5.548843 4.139095 4.254069 12.994166 2.566538 17 C 5.484095 3.630471 4.466726 12.256780 2.548544 18 C 1.377974 6.117382 7.906044 6.863426 4.428347 19 C 6.873092 5.025313 4.696916 14.280695 3.858752 20 C 6.819276 4.602813 4.891185 13.600035 3.841609 21 C 6.177063 2.211264 1.325373 12.734126 3.512911 22 C 2.318871 6.444831 7.936781 7.764973 4.747954 23 C 7.395701 5.194961 4.979736 14.531205 4.325179 24 C 2.452685 6.938179 8.890327 5.399670 5.567452 25 C 6.593943 1.327924 1.355642 12.343143 4.069016 26 C 3.742656 7.995574 9.863009 4.835584 6.807068 27 C 2.837452 6.983338 9.106214 4.835969 5.722199 28 C 4.879075 8.940587 10.899105 3.515385 7.935313 29 C 4.221949 8.043994 10.216581 3.514522 7.022652 30 C 5.079090 8.969892 11.069577 2.592847 8.037535 31 C 6.469239 10.143263 12.273262 1.169490 9.363329 32 H 3.324358 4.945863 5.916956 10.938199 2.137572 33 H 3.112263 2.718739 4.223335 9.656541 2.161813 34 H 4.066605 3.309070 3.924194 11.200999 2.202359 35 H 2.752059 5.345888 7.080533 9.272758 2.816373 36 H 4.023628 5.499834 6.754217 11.014895 2.759750 37 H 3.183560 6.416972 7.837738 10.016546 3.494627 38 H 3.848397 2.036550 4.123300 9.901449 1.933710 39 H 5.242427 3.559121 4.831441 11.546879 2.716140 40 H 7.614860 5.836203 5.196389 15.126035 4.720002 41 H 7.550341 5.200618 5.515560 13.995596 4.713463 42 H 6.480358 3.238616 2.156081 13.286196 3.897738 43 H 3.361928 7.264588 8.658311 7.724212 5.755652 44 H 7.321734 2.102269 2.148518 12.603806 4.910088 45 H 4.100910 8.245168 9.945328 5.638850 7.038440 46 H 2.461048 6.383036 8.545060 5.654549 5.008128 47 H 5.844814 9.812801 11.704460 3.497488 8.886354 48 H 4.853834 8.324317 10.556864 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897457 3.047437 0.000000 15 C 1.501460 2.900340 3.863583 2.487723 0.000000 16 C 3.175583 3.077196 1.395157 3.821128 4.502916 17 C 3.561668 3.647758 1.396625 3.591179 4.895314 18 C 3.667856 4.465152 5.896802 4.266638 2.218643 19 C 4.455978 4.380382 2.452260 4.841774 5.842323 20 C 4.741352 4.805388 2.441104 4.652791 6.155512 21 C 4.798624 2.532087 3.406095 5.983000 5.410054 22 C 3.907408 4.485175 6.150280 4.791931 2.435335 23 C 5.077814 5.074135 2.795741 5.164331 6.528277 24 C 4.932429 5.641435 7.049970 5.295433 3.580018 25 C 5.598194 3.472833 4.017851 6.504803 6.180392 26 C 6.160018 6.687672 8.310165 6.611687 4.721863 27 C 5.227045 6.045815 7.131974 5.283652 4.131765 28 C 7.355671 7.865568 9.434807 7.672018 5.972255 29 C 6.590749 7.325698 8.410747 6.556566 5.515998 30 C 7.549328 8.154439 9.488150 7.656200 6.312976 31 C 8.920765 9.492400 10.793638 8.952372 7.719245 32 H 1.095862 2.801139 2.645567 2.150902 2.110001 33 H 2.852199 1.093743 3.456582 4.186523 2.642756 34 H 2.733432 1.090664 2.894045 4.204474 3.055653 35 H 2.162049 4.182773 3.502169 1.090987 2.748530 36 H 2.167796 4.228199 2.671651 1.092983 3.441524 37 H 2.163283 4.700648 3.999810 1.092162 2.728956 38 H 3.222202 2.433865 2.692272 3.769133 3.741889 39 H 3.743981 3.893884 2.131671 3.594002 4.909465 40 H 5.173024 5.056529 3.427959 5.629151 6.493672 41 H 5.621539 5.718175 3.426277 5.354405 7.007201 42 H 4.941359 2.866121 3.708847 6.203358 5.552254 43 H 4.942717 5.336945 7.144162 5.843057 3.495846 44 H 6.458160 4.456020 4.813038 7.234650 7.034379 45 H 6.337550 6.752560 8.532590 6.954174 4.842848 46 H 4.582162 5.547624 6.332891 4.472200 3.733362 47 H 8.292694 8.715639 10.397216 8.667867 6.866073 48 H 7.060872 7.837458 8.700653 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656564 6.785481 0.000000 19 C 1.385040 2.785724 8.014968 0.000000 20 C 2.757824 1.391143 8.125630 2.427381 0.000000 21 C 3.402113 4.127102 6.924996 4.114104 4.741259 22 C 6.649458 7.239768 1.376703 8.010810 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941642 7.779510 1.463879 9.287650 9.147608 25 C 4.567213 4.128230 7.414619 5.156634 4.759703 26 C 9.123955 9.107429 2.503358 10.490192 10.477677 27 C 8.196526 7.623488 2.482287 9.483026 8.981736 28 C 10.336057 10.121234 3.772444 11.691507 11.500128 29 C 9.523870 8.803074 3.759310 10.793013 10.149112 30 C 10.524811 9.993349 4.270600 11.838381 11.359620 31 C 11.873932 11.218359 5.693945 13.172069 12.572886 32 H 2.772146 3.861125 4.307454 4.003838 4.835246 33 H 4.134293 4.466962 3.699630 5.457699 5.719008 34 H 2.952239 4.199342 4.726916 4.237150 5.201590 35 H 4.537971 3.777420 4.084469 5.554268 4.932927 36 H 3.347785 2.966999 5.334126 4.131360 3.813408 37 H 4.555308 4.597672 4.284885 5.519701 5.550998 38 H 3.973712 2.853337 4.934899 5.020714 4.165439 39 H 3.352958 1.084760 6.559258 3.870447 2.148371 40 H 2.153576 3.868421 8.680649 1.082753 3.412944 41 H 3.841403 2.165386 8.883580 3.402243 1.083672 42 H 3.308033 4.620550 7.162007 3.951084 5.121082 43 H 7.562618 8.271621 2.221464 8.915824 9.539926 44 H 5.448548 4.657876 8.147888 5.913408 5.173077 45 H 9.206953 9.459390 2.733616 10.582683 10.810461 46 H 7.470050 6.706866 2.674743 8.704347 8.043602 47 H 11.248085 11.131782 4.647522 12.615421 12.512351 48 H 9.895620 8.926754 4.628929 11.105495 10.232253 21 22 23 24 25 21 C 0.000000 22 C 6.830763 0.000000 23 C 4.712817 8.830760 0.000000 24 C 8.028520 2.531810 9.800405 0.000000 25 C 2.088018 7.664148 5.218709 8.241969 0.000000 26 C 8.987565 3.009875 11.079731 1.404596 9.261192 27 C 8.382450 3.777856 9.803256 1.404065 8.287764 28 C 10.113105 4.392573 12.197014 2.426398 10.192325 29 C 9.577481 4.954255 11.044844 2.426744 9.312723 30 C 10.389944 5.209895 12.190067 2.806824 10.223412 31 C 11.663730 6.608818 13.463952 4.230181 11.362758 32 H 4.769394 4.220695 4.865225 5.680619 5.927799 33 H 3.261404 3.777076 6.106431 4.772467 3.893302 34 H 2.650053 4.435235 5.188769 6.037620 4.135318 35 H 6.311283 4.899360 5.688782 4.866762 6.504445 36 H 5.949544 5.809698 4.298572 6.363687 6.447185 37 H 6.865279 4.714223 5.933418 5.295510 7.529823 38 H 3.739951 5.586782 5.063455 5.680917 3.226357 39 H 4.611115 7.203507 3.373345 7.386048 4.187600 40 H 4.581794 8.530275 2.162902 10.014653 5.867466 41 H 5.565271 9.384204 2.144957 9.807348 5.254091 42 H 1.081383 6.873601 4.810191 8.374233 3.149091 43 H 7.545258 1.080707 9.798932 2.938022 8.440637 44 H 3.132582 8.506053 5.763950 8.849578 1.081013 45 H 8.994474 2.702597 11.292876 2.164341 9.474788 46 H 7.864553 4.051346 8.925950 2.148186 7.686440 47 H 10.907975 5.048940 13.172290 3.409714 11.036827 48 H 10.014517 5.899607 11.226315 3.410425 9.560140 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801577 6.138955 8.069402 7.517302 8.391086 33 H 5.747304 5.236982 6.895147 6.474650 7.219598 34 H 6.980675 6.633702 8.245520 7.953427 8.685407 35 H 6.244789 4.596370 7.173093 5.787498 6.985133 36 H 7.692336 6.284745 8.739634 7.524226 8.673948 37 H 6.527700 5.374625 7.590539 6.620321 7.638482 38 H 6.927978 5.495869 7.831750 6.592432 7.692273 39 H 8.742093 7.056970 9.650006 8.146750 9.392402 40 H 11.161119 10.312258 12.409119 11.648394 12.641523 41 H 11.164488 9.507677 12.112961 10.597517 11.862507 42 H 9.276579 8.867846 10.477252 10.116288 10.869333 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867969 8.764439 10.700688 9.687617 10.624618 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786439 0.000000 33 H 8.545979 3.311426 0.000000 34 H 10.061472 2.564582 1.776587 0.000000 35 H 8.218724 3.060422 4.287602 4.715485 0.000000 36 H 9.943745 2.496137 4.740891 4.513044 1.773174 37 H 8.929328 2.486970 4.912013 4.842228 1.770630 38 H 8.879426 4.030810 2.561915 3.493683 3.465317 39 H 10.550869 4.311910 4.500802 4.652688 3.455678 40 H 14.000621 4.536972 6.138541 4.707791 6.437445 41 H 13.012985 5.810864 6.567358 6.204318 5.485099 42 H 12.187078 4.674163 3.656011 2.544588 6.692925 43 H 6.607764 5.156997 4.584937 5.190107 5.964497 44 H 11.681387 6.870147 4.781385 5.187323 7.118429 45 H 4.579978 6.829742 5.822084 6.887399 6.744355 46 H 4.593725 5.575011 4.866928 6.222530 3.671445 47 H 2.674472 8.946556 7.720766 9.032008 8.214234 48 H 2.673213 8.048978 7.046071 8.555345 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969052 4.805283 0.000000 39 H 3.119289 4.649127 2.380491 0.000000 40 H 4.944832 6.183315 5.997491 4.953118 0.000000 41 H 4.480570 6.246508 4.717253 2.499215 4.300357 42 H 6.157278 6.977057 4.550386 5.269111 4.181235 43 H 6.856011 5.696113 6.559538 8.254958 9.369664 44 H 7.140052 8.291947 3.748266 4.555935 6.652979 45 H 8.034722 6.818851 7.355844 9.205067 11.167775 46 H 5.409720 4.672022 4.714814 6.089678 9.581665 47 H 9.745065 8.545794 8.813009 10.686392 13.296538 48 H 7.740583 6.970192 6.780463 8.170849 12.014701 41 42 43 44 45 41 H 0.000000 42 H 6.034376 0.000000 43 H 10.423551 7.522626 0.000000 44 H 5.465117 4.165546 9.284416 0.000000 45 H 11.571685 9.171367 2.215356 10.154960 0.000000 46 H 8.520380 8.398596 4.799545 8.139912 4.297837 47 H 13.147943 11.231787 4.669500 11.549635 2.454409 48 H 10.575621 10.629247 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605605 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977418856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-33917.chk" B after Tr= 0.000001 0.000002 -0.000004 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000003 -0.000005 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2328 1755. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 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 -0.000000330 -0.000004251 -0.000002061 2 9 -0.000000199 -0.000003033 -0.000002096 3 9 0.000000312 0.000001965 -0.000002411 4 8 0.000000032 0.000001883 0.000000693 5 7 -0.000000528 -0.000001699 0.000002647 6 7 0.000000050 -0.000000272 -0.000001173 7 7 0.000000106 0.000000061 0.000004246 8 7 -0.000000486 -0.000001741 0.000005141 9 7 0.000000251 0.000003371 0.000002406 10 6 0.000000112 0.000000089 -0.000000355 11 6 0.000000032 -0.000000484 -0.000002354 12 6 -0.000000099 -0.000001686 0.000001323 13 6 0.000000011 0.000000632 -0.000000713 14 6 0.000000344 0.000001498 -0.000003784 15 6 -0.000000030 -0.000001212 -0.000001728 16 6 -0.000000035 -0.000000994 -0.000001614 17 6 0.000000253 0.000002581 -0.000000636 18 6 -0.000000146 -0.000001598 -0.000000909 19 6 0.000000147 -0.000000559 -0.000002190 20 6 0.000000322 0.000003112 -0.000001095 21 6 -0.000000258 -0.000002378 0.000003666 22 6 -0.000000248 -0.000003634 -0.000001201 23 6 0.000000145 0.000001526 -0.000002017 24 6 0.000000007 -0.000000485 -0.000000091 25 6 -0.000000167 -0.000000093 0.000005725 26 6 -0.000000142 -0.000001709 0.000000247 27 6 0.000000204 0.000001718 0.000000016 28 6 -0.000000118 -0.000000753 0.000000894 29 6 0.000000284 0.000002731 0.000000828 30 6 0.000000112 0.000001529 0.000001127 31 6 -0.000000040 0.000002337 0.000001918 32 1 -0.000000164 -0.000001792 -0.000003277 33 1 -0.000000256 -0.000002001 0.000002033 34 1 -0.000000384 -0.000003397 0.000000483 35 1 0.000000371 0.000002768 -0.000003001 36 1 0.000000358 0.000002093 -0.000004193 37 1 0.000000323 0.000001095 -0.000005288 38 1 0.000000067 0.000001893 0.000002122 39 1 0.000000357 0.000003842 0.000000065 40 1 -0.000000069 -0.000001815 -0.000002900 41 1 0.000000469 0.000004725 -0.000000869 42 1 -0.000000497 -0.000004029 0.000002587 43 1 -0.000000402 -0.000004970 -0.000001061 44 1 -0.000000141 0.000001191 0.000006777 45 1 -0.000000321 -0.000003451 0.000000043 46 1 0.000000248 0.000002670 -0.000000186 47 1 -0.000000214 -0.000001719 0.000001222 48 1 0.000000356 0.000004442 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000053 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -3.55D-11 DEPred=-2.96D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00231 0.00321 0.00495 0.00542 Eigenvalues --- 0.00723 0.00987 0.01316 0.01431 0.01534 Eigenvalues --- 0.01632 0.01804 0.01904 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02149 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02263 0.02272 0.02355 Eigenvalues --- 0.02445 0.02461 0.02579 0.02856 0.03880 Eigenvalues --- 0.04057 0.04949 0.05133 0.05352 0.05613 Eigenvalues --- 0.05629 0.05674 0.05919 0.06303 0.06851 Eigenvalues --- 0.07630 0.07837 0.08334 0.09270 0.12739 Eigenvalues --- 0.14487 0.15415 0.15897 0.15985 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16009 Eigenvalues --- 0.16020 0.16050 0.16137 0.16338 0.17260 Eigenvalues --- 0.17640 0.19107 0.19498 0.20951 0.22012 Eigenvalues --- 0.22508 0.22846 0.23135 0.23469 0.23913 Eigenvalues --- 0.24006 0.24423 0.24583 0.24907 0.24989 Eigenvalues --- 0.25067 0.25298 0.25790 0.26239 0.26976 Eigenvalues --- 0.27380 0.28289 0.29245 0.29891 0.30767 Eigenvalues --- 0.32227 0.32739 0.33440 0.33814 0.34317 Eigenvalues --- 0.34444 0.34523 0.34566 0.34849 0.35233 Eigenvalues --- 0.35310 0.35375 0.35407 0.35534 0.35555 Eigenvalues --- 0.35650 0.35772 0.35866 0.35968 0.36360 Eigenvalues --- 0.36796 0.40723 0.41484 0.41851 0.42253 Eigenvalues --- 0.42755 0.43167 0.44868 0.45223 0.45910 Eigenvalues --- 0.46137 0.46682 0.46920 0.47180 0.47395 Eigenvalues --- 0.47870 0.48044 0.48785 0.50082 0.51313 Eigenvalues --- 0.52155 0.52987 0.54562 0.55231 0.59050 Eigenvalues --- 0.62595 0.64846 1.22089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.32445270D-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= 1.41675559D-03 Quartic linear search produced a step of -0.20284. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 -0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 -0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 -0.00000 0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 -0.00000 0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 0.00000 1.84055 R7 2.57213 -0.00000 -0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 -0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 -0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 -0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 -0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 -0.00000 0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 -0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 R23 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 -0.00000 0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 -0.00000 0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 -0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 0.00000 1.55797 A2 1.86442 0.00000 -0.00000 0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 -0.00000 0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 -0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 -0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 -0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 -0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 -0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A19 1.90627 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 -0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 -0.00000 0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 -0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 -0.00000 0.00000 0.00000 2.11314 A29 2.02970 0.00000 -0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 -0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 -0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98691 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 0.00000 2.11146 A38 2.18480 0.00000 -0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 -0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 -0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 -0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 -0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 0.00000 2.11280 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 -0.00000 0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 -0.00000 -0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 -0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 0.00000 2.21552 A57 1.92797 -0.00000 -0.00000 0.00000 -0.00000 1.92797 A58 2.10409 0.00000 -0.00000 0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 0.00000 2.25106 A60 2.06809 -0.00000 -0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13113 -0.00000 -0.00000 0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 -0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 -0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 -0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A75 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 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-0.84434 D46 -2.93097 -0.00000 -0.00000 0.00000 -0.00000 -2.93097 D47 1.25059 -0.00000 -0.00000 -0.00000 -0.00000 1.25059 D48 -3.05516 0.00000 0.00000 -0.00000 -0.00000 -3.05516 D49 0.07533 0.00000 0.00000 0.00000 0.00000 0.07533 D50 1.17363 -0.00000 0.00000 -0.00000 -0.00000 1.17363 D51 -1.97907 -0.00000 0.00000 0.00000 0.00000 -1.97907 D52 -0.95000 -0.00000 0.00000 -0.00000 -0.00000 -0.95000 D53 2.18048 -0.00000 0.00000 0.00000 0.00000 2.18049 D54 1.11703 0.00000 0.00000 -0.00000 -0.00000 1.11703 D55 -0.98169 0.00000 0.00000 -0.00000 -0.00000 -0.98169 D56 -3.07461 0.00000 0.00000 -0.00000 -0.00000 -3.07461 D57 -1.06832 -0.00000 0.00000 -0.00000 -0.00000 -1.06832 D58 3.11615 -0.00000 0.00000 -0.00000 -0.00000 3.11615 D59 1.02323 -0.00000 0.00000 -0.00000 -0.00000 1.02323 D60 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D61 1.05207 -0.00000 0.00000 -0.00000 -0.00000 1.05207 D62 -1.04084 -0.00000 0.00000 -0.00000 -0.00000 -1.04085 D63 1.78022 0.00000 0.00000 -0.00000 0.00000 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D100 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D101 3.13959 -0.00000 -0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 -0.00000 0.00000 -0.00000 3.13941 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D112 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D113 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 -0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.146957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761945 -1.455969 2.590369 2 9 0 -3.561563 -1.046826 1.719225 3 9 0 -6.947950 -0.992631 -1.521418 4 8 0 -0.807805 0.398163 -1.194898 5 7 0 -2.256781 1.996809 0.866908 6 7 0 1.600794 -1.023307 0.196131 7 7 0 -2.030660 2.790696 -0.215333 8 7 0 -3.938302 3.410133 0.846274 9 7 0 8.794289 0.587389 -1.735588 10 6 0 -1.523848 -0.145806 -0.105957 11 6 0 -0.842233 -1.501009 0.250468 12 6 0 -1.428055 0.829457 1.089783 13 6 0 -2.985930 -0.386782 -0.484952 14 6 0 -0.760046 -2.410785 -0.970500 15 6 0 0.517356 -1.309142 0.857993 16 6 0 -3.939318 -0.824016 0.435016 17 6 0 -3.439392 -0.163290 -1.786868 18 6 0 2.690204 -0.895042 1.030124 19 6 0 -5.271885 -1.034824 0.121707 20 6 0 -4.766090 -0.362167 -2.155107 21 6 0 -3.399966 2.371768 1.469658 22 6 0 2.418170 -1.093316 2.365038 23 6 0 -5.660583 -0.795974 -1.188490 24 6 0 3.998436 -0.576514 0.455657 25 6 0 -3.068462 3.618050 -0.172507 26 6 0 5.138328 -0.426558 1.262533 27 6 0 4.131929 -0.414755 -0.932656 28 6 0 6.369662 -0.127768 0.707291 29 6 0 5.358909 -0.115967 -1.500384 30 6 0 6.490986 0.030024 -0.683449 31 6 0 7.755495 0.336279 -1.260659 32 1 0 -1.480905 -1.969981 1.007486 33 1 0 -0.388128 1.150043 1.199551 34 1 0 -1.755038 0.369033 2.022864 35 1 0 -0.120094 -1.965622 -1.733746 36 1 0 -1.752157 -2.572910 -1.399502 37 1 0 -0.343159 -3.381828 -0.694643 38 1 0 -1.067675 1.334307 -1.263716 39 1 0 -2.718098 0.171295 -2.524765 40 1 0 -5.976006 -1.369991 0.872859 41 1 0 -5.106221 -0.186498 -3.168910 42 1 0 -3.783571 1.870514 2.347713 43 1 0 3.092357 -1.056880 3.208882 44 1 0 -3.189176 4.403551 -0.905314 45 1 0 5.064225 -0.544003 2.339114 46 1 0 3.253677 -0.528071 -1.558714 47 1 0 7.242979 -0.014556 1.340694 48 1 0 5.450955 0.006094 -2.574484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.750083 4.687463 0.000000 4 O 4.497796 4.261841 6.304149 0.000000 5 N 4.899460 3.419447 6.053753 2.984334 0.000000 6 N 2.573566 5.382407 8.719629 3.123601 4.944889 7 N 5.805581 4.562099 6.340280 2.859919 1.361114 8 N 6.986640 4.557242 5.835090 4.799829 2.196684 9 N 9.349212 12.933425 15.822781 9.619167 11.440524 10 C 3.769821 2.880175 5.669349 1.412236 2.464642 11 C 2.837349 3.123826 6.377916 2.386864 3.823045 12 C 3.503003 2.910067 6.372410 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835611 14 C 3.988473 4.116249 6.372191 2.818301 5.004315 15 C 1.755707 4.177094 7.841720 2.980823 4.315696 16 C 5.210258 1.357031 3.592761 3.735869 3.312781 17 C 6.203423 3.617768 3.615003 2.755160 3.620376 18 C 2.543067 6.291462 9.970652 4.342715 5.732548 19 C 6.532898 2.340386 2.347516 4.869795 4.340159 20 C 7.367165 4.114619 2.357872 4.143443 4.581918 21 C 5.764466 3.431498 5.731832 4.208833 1.345650 22 C 1.710372 6.014686 10.140950 5.030365 5.800727 23 C 7.480925 3.594943 1.344183 4.997545 4.859030 24 C 3.975589 7.679283 11.131277 5.174387 6.776345 25 C 6.931895 5.057950 6.174817 4.064914 2.089888 26 C 4.687810 8.733923 12.415673 6.486574 7.792103 27 C 4.985240 8.162218 11.110549 5.013041 7.061847 28 C 6.062721 10.024864 13.530480 7.443854 8.885652 29 C 6.297773 9.529281 12.338061 6.195645 8.250250 30 C 6.763725 10.391641 13.503815 7.325945 9.099191 31 C 8.182439 11.784248 14.765679 8.563776 10.369646 32 H 2.792866 2.384937 6.102388 3.303281 4.044400 33 H 3.169912 3.894481 7.417950 2.544571 2.078348 34 H 3.160364 2.315251 6.432915 3.354413 2.058552 35 H 4.442489 4.960938 6.900102 2.520076 5.199009 36 H 4.846374 3.915271 5.432164 3.124250 5.125778 37 H 3.965033 4.651571 7.072134 3.841156 5.918625 38 H 5.097757 4.559299 6.329192 0.973979 2.528328 39 H 6.397130 4.495186 4.500342 2.338638 3.879273 40 H 6.953935 2.578818 2.611444 5.840572 5.016774 41 H 8.319629 5.198075 2.599239 4.766018 5.401293 42 H 5.637915 2.992517 5.760301 4.855213 2.130686 43 H 2.443901 6.818639 11.098992 6.059843 6.589624 44 H 7.884487 6.060815 6.605055 4.668824 3.130900 45 H 4.405045 8.662639 12.625265 6.917923 7.887981 46 H 4.927942 7.580336 10.212267 4.181615 6.528691 47 H 6.755972 10.860341 14.509679 8.450721 9.721908 48 H 7.127422 10.038429 12.483558 6.420985 8.672676 6 7 8 9 10 6 N 0.000000 7 N 5.282364 0.000000 8 N 7.124581 2.269319 0.000000 9 N 7.620515 11.151020 13.294839 0.000000 10 C 3.259547 2.981923 4.402390 10.471734 0.000000 11 C 2.489885 4.477506 5.836089 10.058249 1.558272 12 C 3.661321 2.431649 3.608396 10.608375 1.545998 13 C 4.680500 3.328904 4.134699 11.886407 1.529507 14 C 2.976523 5.407415 6.876413 10.042894 2.541841 15 C 1.301384 4.945006 6.490345 8.878688 2.539501 16 C 5.548840 4.139090 4.254074 12.994166 2.566538 17 C 5.484103 3.630465 4.466732 12.256798 2.548544 18 C 1.377974 6.117384 7.906037 6.863426 4.428348 19 C 6.873091 5.025309 4.696923 14.280699 3.858751 20 C 6.819284 4.602808 4.891193 13.600056 3.841609 21 C 6.177054 2.211265 1.325373 12.734106 3.512914 22 C 2.318871 6.444839 7.936776 7.764973 4.747957 23 C 7.395705 5.194956 4.979744 14.531219 4.325179 24 C 2.452685 6.938179 8.890317 5.399670 5.567453 25 C 6.593939 1.327924 1.355642 12.343135 4.069014 26 C 3.742656 7.995574 9.862995 4.835583 6.807068 27 C 2.837453 6.983335 9.106205 4.835969 5.722200 28 C 4.879075 8.940585 10.899090 3.515384 7.935313 29 C 4.221949 8.043990 10.216570 3.514522 7.022653 30 C 5.079090 8.969889 11.069564 2.592847 8.037536 31 C 6.469239 10.143259 12.273248 1.169490 9.363330 32 H 3.324359 4.945862 5.916959 10.938200 2.137572 33 H 3.112251 2.718741 4.223334 9.656521 2.161813 34 H 4.066592 3.309069 3.924193 11.200979 2.202359 35 H 2.752060 5.345877 7.080534 9.272761 2.816372 36 H 4.023629 5.499826 6.754224 11.014897 2.759749 37 H 3.183560 6.416965 7.837742 10.016547 3.494626 38 H 3.848405 2.036545 4.123300 9.901459 1.933710 39 H 5.242439 3.559115 4.831446 11.546903 2.716140 40 H 7.614857 5.836200 5.196396 15.126035 4.720002 41 H 7.550351 5.200613 5.515568 13.995624 4.713463 42 H 6.480346 3.238616 2.156081 13.286170 3.897742 43 H 3.361928 7.264599 8.658307 7.724210 5.755655 44 H 7.321733 2.102269 2.148518 12.603804 4.910086 45 H 4.100910 8.245169 9.945313 5.638849 7.038440 46 H 2.461049 6.383032 8.545055 5.654549 5.008130 47 H 5.844814 9.812800 11.704443 3.497487 8.886353 48 H 4.853835 8.324312 10.556856 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047443 0.000000 15 C 1.501460 2.900337 3.863582 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821137 4.502911 17 C 3.561666 3.647758 1.396625 3.591182 4.895317 18 C 3.667856 4.465144 5.896803 4.266638 2.218643 19 C 4.455976 4.380381 2.452260 4.841784 5.842318 20 C 4.741351 4.805388 2.441105 4.652796 6.155513 21 C 4.798627 2.532087 3.406100 5.983006 5.410050 22 C 3.907408 4.485173 6.150279 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164339 6.528275 24 C 4.932430 5.641424 7.049973 5.295434 3.580018 25 C 5.598193 3.472832 4.017849 6.504800 6.180392 26 C 6.160018 6.687660 8.310166 6.611688 4.721863 27 C 5.227046 6.045803 7.131980 5.283653 4.131766 28 C 7.355671 7.865555 9.434810 7.672019 5.972255 29 C 6.590750 7.325685 8.410754 6.556567 5.515999 30 C 7.549329 8.154426 9.488155 7.656201 6.312976 31 C 8.920765 9.492385 10.793644 8.952373 7.719245 32 H 1.095862 2.801145 2.645561 2.150902 2.110001 33 H 2.852200 1.093743 3.456582 4.186519 2.642754 34 H 2.733433 1.090664 2.894044 4.204476 3.055645 35 H 2.162049 4.182767 3.502177 1.090987 2.748531 36 H 2.167796 4.228201 2.671658 1.092983 3.441524 37 H 2.163282 4.700648 3.999814 1.092162 2.728955 38 H 3.222203 2.433866 2.692271 3.769128 3.741898 39 H 3.743980 3.893885 2.131671 3.594001 4.909471 40 H 5.173022 5.056529 3.427959 5.629161 6.493664 41 H 5.621538 5.718176 3.426277 5.354409 7.007204 42 H 4.941363 2.866120 3.708855 6.203367 5.552247 43 H 4.942717 5.336944 7.144160 5.843056 3.495846 44 H 6.458157 4.456019 4.813035 7.234645 7.034379 45 H 6.337550 6.752549 8.532589 6.954175 4.842847 46 H 4.582163 5.547614 6.332900 4.472200 3.733363 47 H 8.292694 8.715626 10.397217 8.667868 6.866072 48 H 7.060873 7.837445 8.700663 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656558 6.785489 0.000000 19 C 1.385040 2.785723 8.014962 0.000000 20 C 2.757824 1.391143 8.125637 2.427381 0.000000 21 C 3.402119 4.127109 6.924984 4.114112 4.741267 22 C 6.649448 7.239772 1.376703 8.010798 8.519382 23 C 2.366286 2.385798 8.641048 1.387354 1.386599 24 C 7.941638 7.779521 1.463879 9.287648 9.147619 25 C 4.567212 4.128230 7.414618 5.156633 4.759703 26 C 9.123948 9.107439 2.503358 10.490186 10.477686 27 C 8.196527 7.623504 2.482287 9.483031 8.981753 28 C 10.336051 10.121246 3.772444 11.691504 11.500140 29 C 9.523872 8.803091 3.759310 10.793018 10.149132 30 C 10.524809 9.993364 4.270600 11.838383 11.359637 31 C 11.873932 11.218376 5.693945 13.172072 12.572905 32 H 2.772139 3.861116 4.307454 4.003829 4.835235 33 H 4.134292 4.466963 3.699622 5.457698 5.719009 34 H 2.952237 4.199341 4.726901 4.237148 5.201589 35 H 4.537981 3.777429 4.084470 5.554281 4.932940 36 H 3.347800 2.966999 5.334126 4.131376 3.813413 37 H 4.555315 4.597673 4.284883 5.519709 5.551002 38 H 3.973711 2.853336 4.934912 5.020712 4.165437 39 H 3.352958 1.084760 6.559271 3.870447 2.148371 40 H 2.153576 3.868421 8.680640 1.082753 3.412944 41 H 3.841403 2.165386 8.883590 3.402243 1.083672 42 H 3.308044 4.620560 7.161990 3.951098 5.121094 43 H 7.562606 8.271624 2.221464 8.915810 9.539926 44 H 5.448546 4.657873 8.147890 5.913406 5.173075 45 H 9.206942 9.459396 2.733616 10.582673 10.810466 46 H 7.470055 6.706884 2.674743 8.704356 8.043622 47 H 11.248077 11.131793 4.647522 12.615415 12.512361 48 H 9.895625 8.926774 4.628930 11.105505 10.232277 21 22 23 24 25 21 C 0.000000 22 C 6.830755 0.000000 23 C 4.712825 8.830754 0.000000 24 C 8.028506 2.531810 9.800409 0.000000 25 C 2.088018 7.664152 5.218708 8.241966 0.000000 26 C 8.987547 3.009875 11.079732 1.404596 9.261188 27 C 8.382437 3.777856 9.803268 1.404065 8.287760 28 C 10.113086 4.392573 12.197019 2.426397 10.192319 29 C 9.577467 4.954255 11.044858 2.426744 9.312718 30 C 10.389927 5.209895 12.190077 2.806824 10.223407 31 C 11.663711 6.608817 13.463965 4.230180 11.362752 32 H 4.769400 4.220696 4.865214 5.680620 5.927800 33 H 3.261402 3.777078 6.106431 4.772453 3.893301 34 H 2.650051 4.435224 5.188768 6.037603 4.135317 35 H 6.311284 4.899360 5.688796 4.866764 6.504440 36 H 5.949554 5.809697 4.298584 6.363688 6.447183 37 H 6.865284 4.714220 5.933424 5.295510 7.529820 38 H 3.739951 5.586799 5.063453 5.680929 3.226355 39 H 4.611120 7.203517 3.373345 7.386065 4.187599 40 H 4.581802 8.530259 2.162902 10.014646 5.867466 41 H 5.565279 9.384208 2.144957 9.807363 5.254091 42 H 1.081383 6.873585 4.810204 8.374213 3.149091 43 H 7.545249 1.080707 9.798924 2.938022 8.440643 44 H 3.132581 8.506061 5.763948 8.849579 1.081013 45 H 8.994454 2.702596 11.292873 2.164341 9.474784 46 H 7.864545 4.051346 8.925966 2.148186 7.686438 47 H 10.907954 5.048939 13.172293 3.409714 11.036821 48 H 10.014504 5.899607 11.226333 3.410425 9.560135 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801577 6.138956 8.069403 7.517303 8.391087 33 H 5.747291 5.236966 6.895131 6.474632 7.219581 34 H 6.980656 6.633686 8.245501 7.953410 8.685389 35 H 6.244791 4.596371 7.173095 5.787500 6.985135 36 H 7.692337 6.284747 8.739636 7.524228 8.673950 37 H 6.527700 5.374624 7.590540 6.620321 7.638482 38 H 6.927991 5.495880 7.831763 6.592442 7.692284 39 H 8.742110 7.056991 9.650025 8.146773 9.392424 40 H 11.161108 10.312260 12.409111 11.648397 12.641520 41 H 11.164502 9.507699 12.112979 10.597543 11.862530 42 H 9.276553 8.867830 10.477225 10.116269 10.869309 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867970 8.764439 10.700688 9.687616 10.624618 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545960 3.311434 0.000000 34 H 10.061452 2.564590 1.776587 0.000000 35 H 8.218726 3.060422 4.287592 4.715482 0.000000 36 H 9.943747 2.496136 4.740889 4.513050 1.773174 37 H 8.929328 2.486970 4.912010 4.842231 1.770630 38 H 8.879437 4.030811 2.561918 3.493684 3.465310 39 H 10.550892 4.311903 4.500804 4.652688 3.455684 40 H 14.000620 4.536964 6.138541 4.707790 6.437458 41 H 13.013011 5.810853 6.567359 6.204317 5.485111 42 H 12.187053 4.674171 3.656007 2.544586 6.692930 43 H 6.607764 5.156997 4.584942 5.190097 5.964496 44 H 11.681386 6.870145 4.781385 5.187322 7.118422 45 H 4.579978 6.829742 5.822074 6.887379 6.744357 46 H 4.593724 5.575012 4.866912 6.222517 3.671446 47 H 2.674471 8.946556 7.720751 9.031988 8.214236 48 H 2.673212 8.048979 7.046052 8.555329 5.969178 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969042 4.805278 0.000000 39 H 3.119282 4.649125 2.380490 0.000000 40 H 4.944850 6.183325 5.997490 4.953118 0.000000 41 H 4.480571 6.246510 4.717252 2.499215 4.300358 42 H 6.157295 6.977066 4.550388 5.269119 4.181249 43 H 6.856009 5.696109 6.559556 8.254968 9.369645 44 H 7.140046 8.291943 3.748263 4.555933 6.652978 45 H 8.034723 6.818851 7.355857 9.205081 11.167759 46 H 5.409721 4.672021 4.714823 6.089701 9.581671 47 H 9.745066 8.545795 8.813022 10.686410 13.296527 48 H 7.740585 6.970192 6.780472 8.170874 12.014708 41 42 43 44 45 41 H 0.000000 42 H 6.034387 0.000000 43 H 10.423554 7.522608 0.000000 44 H 5.465115 4.165545 9.284426 0.000000 45 H 11.571694 9.171339 2.215356 10.154961 0.000000 46 H 8.520405 8.398585 4.799545 8.139912 4.297837 47 H 13.147959 11.231757 4.669499 11.549635 2.454409 48 H 10.575651 10.629231 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935740 0.0605605 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978640823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3222 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000253 -0.000004330 -0.000002025 2 9 -0.000000208 -0.000003031 -0.000001936 3 9 0.000000290 0.000001970 -0.000002423 4 8 0.000000154 0.000001714 0.000000685 5 7 -0.000000275 -0.000001751 0.000003069 6 7 -0.000000015 -0.000000272 -0.000001225 7 7 -0.000000309 0.000000270 0.000004489 8 7 -0.000000300 -0.000001596 0.000004911 9 7 0.000000186 0.000003266 0.000002413 10 6 0.000000052 -0.000000014 -0.000000250 11 6 0.000000041 -0.000000418 -0.000002352 12 6 -0.000000128 -0.000001832 0.000001301 13 6 0.000000050 0.000000544 -0.000000947 14 6 0.000000340 0.000001456 -0.000003819 15 6 -0.000000076 -0.000001203 -0.000001888 16 6 -0.000000031 -0.000000974 -0.000001822 17 6 0.000000298 0.000002605 -0.000000507 18 6 -0.000000104 -0.000001594 -0.000000853 19 6 -0.000000002 -0.000000557 -0.000002280 20 6 0.000000330 0.000003112 -0.000001079 21 6 -0.000000192 -0.000002546 0.000003544 22 6 -0.000000341 -0.000003545 -0.000001166 23 6 0.000000211 0.000001502 -0.000001910 24 6 -0.000000045 -0.000000533 -0.000000221 25 6 -0.000000321 0.000000205 0.000005479 26 6 -0.000000145 -0.000001694 0.000000251 27 6 0.000000113 0.000001696 0.000000132 28 6 -0.000000098 -0.000000771 0.000000885 29 6 0.000000203 0.000002711 0.000000817 30 6 0.000000125 0.000001451 0.000001191 31 6 0.000000196 0.000002572 0.000001858 32 1 -0.000000024 -0.000001746 -0.000003222 33 1 -0.000000257 -0.000001991 0.000002018 34 1 -0.000000351 -0.000003413 0.000000494 35 1 0.000000370 0.000002732 -0.000002983 36 1 0.000000368 0.000002107 -0.000004197 37 1 0.000000305 0.000001042 -0.000005304 38 1 0.000000064 0.000001957 0.000002157 39 1 0.000000356 0.000003846 0.000000067 40 1 -0.000000047 -0.000001813 -0.000002892 41 1 0.000000459 0.000004722 -0.000000872 42 1 -0.000000492 -0.000004061 0.000002635 43 1 -0.000000413 -0.000004963 -0.000001078 44 1 -0.000000168 0.000001221 0.000006770 45 1 -0.000000330 -0.000003451 0.000000070 46 1 0.000000248 0.000002677 -0.000000173 47 1 -0.000000210 -0.000001720 0.000001209 48 1 0.000000372 0.000004443 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000043 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -1.59D-11 DEPred=-1.15D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00233 0.00322 0.00492 0.00536 Eigenvalues --- 0.00729 0.00988 0.01317 0.01419 0.01536 Eigenvalues --- 0.01630 0.01804 0.01904 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02150 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02263 0.02272 0.02353 Eigenvalues --- 0.02444 0.02461 0.02583 0.02810 0.03869 Eigenvalues --- 0.04070 0.04950 0.05135 0.05358 0.05619 Eigenvalues --- 0.05629 0.05675 0.05918 0.06321 0.06839 Eigenvalues --- 0.07640 0.07831 0.08335 0.09261 0.12745 Eigenvalues --- 0.14512 0.15396 0.15873 0.15986 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16019 0.16050 0.16140 0.16349 0.17286 Eigenvalues --- 0.17658 0.19094 0.19468 0.20907 0.22011 Eigenvalues --- 0.22506 0.22844 0.23144 0.23489 0.23889 Eigenvalues --- 0.24019 0.24422 0.24589 0.24902 0.24988 Eigenvalues --- 0.25060 0.25307 0.25803 0.26222 0.27021 Eigenvalues --- 0.27371 0.28299 0.29282 0.29917 0.30806 Eigenvalues --- 0.32250 0.32787 0.33425 0.33835 0.34317 Eigenvalues --- 0.34455 0.34524 0.34569 0.34853 0.35235 Eigenvalues --- 0.35310 0.35375 0.35406 0.35536 0.35556 Eigenvalues --- 0.35648 0.35763 0.35871 0.35966 0.36381 Eigenvalues --- 0.36824 0.40854 0.41481 0.41883 0.42260 Eigenvalues --- 0.42765 0.43186 0.44910 0.45215 0.45929 Eigenvalues --- 0.46157 0.46683 0.46936 0.47187 0.47422 Eigenvalues --- 0.47894 0.48083 0.48811 0.50168 0.51277 Eigenvalues --- 0.52143 0.52992 0.54573 0.55247 0.59042 Eigenvalues --- 0.62804 0.64868 1.22076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.28913396D-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= 1.41198956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12956 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04826 0.00000 0.00000 0.00000 0.00000 1.04827 D12 3.10293 -0.00000 0.00000 0.00000 0.00000 3.10294 D13 1.91570 0.00000 0.00000 0.00001 0.00001 1.91571 D14 -2.28193 0.00000 0.00000 0.00001 0.00001 -2.28192 D15 -0.22726 0.00000 0.00000 0.00001 0.00001 -0.22725 D16 -0.02265 0.00000 0.00000 0.00000 0.00000 -0.02265 D17 3.12907 0.00000 0.00000 0.00000 0.00000 3.12907 D18 -2.99075 -0.00000 0.00000 -0.00000 -0.00000 -2.99075 D19 0.16098 -0.00000 0.00000 -0.00001 -0.00001 0.16097 D20 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D21 3.13031 -0.00000 0.00000 -0.00000 -0.00000 3.13031 D22 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D23 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D25 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D26 0.01825 -0.00000 0.00000 -0.00000 -0.00000 0.01824 D27 -3.13405 -0.00000 0.00000 0.00000 0.00000 -3.13405 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95084 0.00000 0.00000 0.00001 0.00001 -0.95084 D31 1.21871 0.00000 0.00000 0.00001 0.00001 1.21872 D32 -3.01908 0.00000 0.00000 0.00001 0.00001 -3.01908 D33 -3.01025 0.00000 0.00000 0.00001 0.00001 -3.01025 D34 -0.84070 0.00000 0.00000 0.00001 0.00001 -0.84069 D35 1.20469 0.00000 0.00000 0.00001 0.00001 1.20470 D36 1.14569 0.00000 0.00000 0.00001 0.00001 1.14570 D37 -2.96794 -0.00000 0.00000 0.00001 0.00001 -2.96794 D38 -0.92255 -0.00000 0.00000 0.00001 0.00001 -0.92254 D39 1.28119 0.00000 0.00000 -0.00000 -0.00000 1.28119 D40 -0.80544 -0.00000 0.00000 -0.00000 -0.00000 -0.80544 D41 -2.90707 0.00000 0.00000 -0.00000 -0.00000 -2.90707 D42 -2.96369 -0.00000 0.00000 -0.00000 -0.00000 -2.96369 D43 1.23287 -0.00000 0.00000 -0.00000 -0.00000 1.23286 D44 -0.86876 -0.00000 0.00000 -0.00000 -0.00000 -0.86876 D45 -0.84434 0.00000 0.00000 -0.00000 -0.00000 -0.84435 D46 -2.93097 -0.00000 0.00000 -0.00000 -0.00000 -2.93097 D47 1.25059 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.81737 D67 -0.24782 0.00000 0.00000 0.00001 0.00001 -0.24781 D68 2.89827 0.00000 0.00000 0.00001 0.00001 2.89828 D69 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D70 3.12796 -0.00000 0.00000 0.00000 0.00000 3.12796 D71 -3.13128 0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D73 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D74 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01696 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D77 3.13214 -0.00000 0.00000 0.00000 0.00000 3.13215 D78 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D83 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13273 0.00000 0.00000 -0.00000 -0.00000 3.13273 D87 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13435 -0.00000 0.00000 -0.00002 -0.00002 3.13433 D90 -0.00764 -0.00000 0.00000 -0.00002 -0.00002 -0.00766 D91 -0.01177 -0.00000 0.00000 -0.00002 -0.00002 -0.01179 D92 3.12941 -0.00000 0.00000 -0.00002 -0.00002 3.12940 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.553181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.456002 2.590360 2 9 0 -3.561559 -1.046821 1.719229 3 9 0 -6.947960 -0.992621 -1.521399 4 8 0 -0.807809 0.398149 -1.194912 5 7 0 -2.256764 1.996808 0.866901 6 7 0 1.600790 -1.023311 0.196126 7 7 0 -2.030647 2.790691 -0.215343 8 7 0 -3.938271 3.410148 0.846282 9 7 0 8.794282 0.587417 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250459 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970511 15 6 0 0.517352 -1.309156 0.857986 16 6 0 -3.939319 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034816 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399939 2.371779 1.469662 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068441 3.618055 -0.172509 26 6 0 5.138316 -0.426537 1.262540 27 6 0 4.131928 -0.414765 -0.932654 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358908 -0.115970 -1.500379 30 6 0 6.490980 0.030040 -0.683440 31 6 0 7.755488 0.336303 -1.260646 32 1 0 -1.480911 -1.969990 1.007475 33 1 0 -0.388114 1.150030 1.199536 34 1 0 -1.755025 0.369030 2.022855 35 1 0 -0.120091 -1.965633 -1.733753 36 1 0 -1.752159 -2.572911 -1.399518 37 1 0 -0.343170 -3.381839 -0.694653 38 1 0 -1.067677 1.334294 -1.263731 39 1 0 -2.718108 0.171286 -2.524767 40 1 0 -5.976006 -1.369979 0.872874 41 1 0 -5.106235 -0.186500 -3.168901 42 1 0 -3.783539 1.870531 2.347723 43 1 0 3.092350 -1.056908 3.208879 44 1 0 -3.189155 4.403555 -0.905316 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253680 -0.528096 -1.558716 47 1 0 7.242962 -0.014512 1.340708 48 1 0 5.450958 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497808 4.261842 6.304148 0.000000 5 N 4.899468 3.419449 6.053758 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123601 4.944874 7 N 5.805594 4.562100 6.340283 2.859920 1.361114 8 N 6.986645 4.557249 5.835110 4.799833 2.196684 9 N 9.349212 12.933415 15.822787 9.619163 11.440493 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372412 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835615 14 C 3.988469 4.116258 6.372199 2.818296 5.004317 15 C 1.755707 4.177090 7.841719 2.980827 4.315692 16 C 5.210253 1.357031 3.592761 3.735868 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342718 5.732532 19 C 6.532891 2.340386 2.347516 4.869794 4.340163 20 C 7.367163 4.114619 2.357872 4.143441 4.581923 21 C 5.764470 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030372 5.800719 23 C 7.480920 3.594943 1.344183 4.997544 4.859035 24 C 3.975589 7.679273 11.131278 5.174387 6.776322 25 C 6.931906 5.057954 6.174828 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792069 27 C 4.985240 8.162213 11.110556 5.013044 7.061832 28 C 6.062721 10.024850 13.530478 7.443849 8.885617 29 C 6.297772 9.529276 12.338069 6.195646 8.250231 30 C 6.763725 10.391631 13.503818 7.325942 9.099162 31 C 8.182439 11.784237 14.765683 8.563773 10.369615 32 H 2.792864 2.384939 6.102383 3.303280 4.044404 33 H 3.169924 3.894482 7.417952 2.544572 2.078348 34 H 3.160367 2.315251 6.432915 3.354413 2.058552 35 H 4.442483 4.960948 6.900119 2.520074 5.199011 36 H 4.846371 3.915286 5.432174 3.124238 5.125780 37 H 3.965026 4.651577 7.072136 3.841154 5.918627 38 H 5.097771 4.559299 6.329190 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953926 2.578818 2.611443 5.840572 5.016778 41 H 8.319628 5.198075 2.599239 4.766017 5.401298 42 H 5.637914 2.992527 5.760322 4.855217 2.130686 43 H 2.443900 6.818627 11.098985 6.059852 6.589618 44 H 7.884499 6.060818 6.605065 4.668828 3.130901 45 H 4.405046 8.662621 12.625256 6.917917 7.887942 46 H 4.927941 7.580336 10.212278 4.181624 6.528687 47 H 6.755973 10.860324 14.509673 8.450715 9.721867 48 H 7.127422 10.038427 12.483571 6.420988 8.672662 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150991 13.294800 0.000000 10 C 3.259543 2.981924 4.402395 10.471726 0.000000 11 C 2.489886 4.477506 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608350 1.545998 13 C 4.680498 3.328906 4.134710 11.886404 1.529507 14 C 2.976526 5.407415 6.876422 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539500 16 C 5.548837 4.139092 4.254086 12.994161 2.566539 17 C 5.484104 3.630468 4.466747 12.256802 2.548543 18 C 1.377974 6.117373 7.906019 6.863426 4.428345 19 C 6.873089 5.025311 4.696938 14.280697 3.858752 20 C 6.819286 4.602811 4.891212 13.600062 3.841609 21 C 6.177039 2.211264 1.325373 12.734069 3.512919 22 C 2.318871 6.444837 7.936765 7.764973 4.747956 23 C 7.395705 5.194959 4.979763 14.531222 4.325179 24 C 2.452685 6.938161 8.890291 5.399670 5.567447 25 C 6.593928 1.327924 1.355642 12.343101 4.069018 26 C 3.742656 7.995544 9.862954 4.835584 6.807058 27 C 2.837452 6.983324 9.106190 4.835969 5.722198 28 C 4.879075 8.940553 10.899046 3.515384 7.935303 29 C 4.221949 8.043974 10.216549 3.514522 7.022649 30 C 5.079089 8.969863 11.069529 2.592847 8.037528 31 C 6.469239 10.143230 12.273210 1.169490 9.363322 32 H 3.324359 4.945865 5.916966 10.938201 2.137572 33 H 3.112231 2.718744 4.223333 9.656490 2.161814 34 H 4.066576 3.309070 3.924193 11.200953 2.202359 35 H 2.752060 5.345878 7.080544 9.272762 2.816375 36 H 4.023631 5.499823 6.754236 11.014901 2.759747 37 H 3.183571 6.416966 7.837750 10.016564 3.494626 38 H 3.848403 2.036546 4.123304 9.901450 1.933710 39 H 5.242442 3.559118 4.831459 11.546909 2.716139 40 H 7.614854 5.836202 5.196410 15.126031 4.720003 41 H 7.550354 5.200616 5.515588 13.995634 4.713463 42 H 6.480330 3.238616 2.156082 13.286131 3.897748 43 H 3.361928 7.264600 8.658296 7.724211 5.755655 44 H 7.321723 2.102269 2.148518 12.603770 4.910089 45 H 4.100910 8.245134 9.945263 5.638849 7.038428 46 H 2.461048 6.383033 8.545054 5.654549 5.008133 47 H 5.844814 9.812762 11.704390 3.497487 8.886341 48 H 4.853834 8.324301 10.556842 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487722 0.000000 16 C 3.175582 3.077197 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455977 4.380383 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074137 2.795742 5.164346 6.528273 24 C 4.932430 5.641404 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045789 7.131982 5.283654 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325668 8.410756 6.556570 5.515998 30 C 7.549329 8.154402 9.488152 7.656207 6.312976 31 C 8.920765 9.492361 10.793641 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692269 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056531 3.427959 5.629172 6.493661 41 H 5.621536 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866120 3.708867 6.203378 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547608 6.332907 4.472198 3.733362 47 H 8.292694 8.715594 10.397208 8.667877 6.866073 48 H 7.060872 7.837432 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924965 4.114127 4.741283 22 C 6.649441 7.239772 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147622 25 C 4.567218 4.128240 7.414605 5.156642 4.759715 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196526 7.623511 2.482287 9.483033 8.981761 28 C 10.336042 10.121244 3.772444 11.691496 11.500139 29 C 9.523871 8.803098 3.759310 10.793020 10.149141 30 C 10.524804 9.993367 4.270600 11.838380 11.359641 31 C 11.873926 11.218379 5.693945 13.172069 12.572910 32 H 2.772136 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699603 5.457700 5.719011 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084468 5.554296 4.932954 36 H 3.347813 2.966998 5.334127 4.131390 3.813415 37 H 4.555319 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853333 4.934914 5.020710 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620574 7.161968 3.951116 5.121111 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448552 4.657883 8.147880 5.913413 5.173087 45 H 9.206928 9.459389 2.733616 10.582660 10.810460 46 H 7.470059 6.706896 2.674743 8.704362 8.043636 47 H 11.248065 11.131789 4.647523 12.615404 12.512358 48 H 9.895628 8.926785 4.628929 11.105511 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028479 2.531810 9.800409 0.000000 25 C 2.088018 7.664148 5.218719 8.241945 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261153 27 C 8.382420 3.777856 9.803274 1.404065 8.287748 28 C 10.113043 4.392573 12.197015 2.426398 10.192281 29 C 9.577444 4.954255 11.044865 2.426744 9.312701 30 C 10.389892 5.209895 12.190079 2.806824 10.223377 31 C 11.663674 6.608817 13.463967 4.230180 11.362719 32 H 4.769408 4.220695 4.865209 5.680621 5.927804 33 H 3.261400 3.777072 6.106433 4.772428 3.893303 34 H 2.650051 4.435212 5.188768 6.037582 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447187 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063451 5.680927 3.226358 39 H 4.611131 7.203520 3.373345 7.386069 4.187609 40 H 4.581816 8.530250 2.162902 10.014641 5.867474 41 H 5.565295 9.384208 2.144957 9.807368 5.254104 42 H 1.081383 6.873566 4.810224 8.374184 3.149091 43 H 7.545235 1.080707 9.798918 2.938023 8.440640 44 H 3.132582 8.506059 5.763959 8.849560 1.081013 45 H 8.994406 2.702597 11.292864 2.164341 9.474742 46 H 7.864540 4.051346 8.925976 2.148186 7.686440 47 H 10.907903 5.048940 13.172287 3.409714 11.036775 48 H 10.014489 5.899607 11.226344 3.410425 9.560124 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747257 5.236946 6.895097 6.474609 7.219550 34 H 6.980628 6.633671 8.245471 7.953392 8.685364 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374633 7.590559 6.620332 7.638498 38 H 6.927982 5.495882 7.831752 6.592440 7.692276 39 H 8.742110 7.057001 9.650027 8.146783 9.392429 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164503 9.507711 12.112982 10.597555 11.862538 42 H 9.276510 8.867811 10.477180 10.116245 10.869273 43 H 2.893369 4.318028 4.226339 5.310344 5.280368 44 H 9.867937 8.764429 10.700650 9.687600 10.624588 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545929 3.311438 0.000000 34 H 10.061427 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929345 2.486968 4.912007 4.842231 1.770630 38 H 8.879428 4.030811 2.561922 3.493685 3.465308 39 H 10.550898 4.311897 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138542 4.707790 6.437473 41 H 13.013020 5.810846 6.567360 6.204317 5.485126 42 H 12.187015 4.674180 3.656004 2.544585 6.692940 43 H 6.607764 5.156996 4.584939 5.190086 5.964492 44 H 11.681354 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822037 6.887346 6.744360 46 H 4.593725 5.575011 4.866901 6.222508 3.671441 47 H 2.674471 8.946558 7.720713 9.031955 8.214240 48 H 2.673213 8.048979 7.046033 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380487 0.000000 40 H 4.944866 6.183330 5.997489 4.953117 0.000000 41 H 4.480569 6.246510 4.717249 2.499214 4.300357 42 H 6.157313 6.977075 4.550391 5.269131 4.181267 43 H 6.856009 5.696110 6.559567 8.254973 9.369633 44 H 7.140048 8.291947 3.748266 4.555942 6.652984 45 H 8.034730 6.818873 7.355845 9.205077 11.167744 46 H 5.409717 4.672022 4.714832 6.089716 9.581676 47 H 9.745073 8.545817 8.813008 10.686409 13.296514 48 H 7.740584 6.970199 6.780473 8.170887 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423554 7.522588 0.000000 44 H 5.465128 4.165545 9.284426 0.000000 45 H 11.571691 9.171288 2.215357 10.154920 0.000000 46 H 8.520421 8.398579 4.799545 8.139917 4.297837 47 H 13.147959 11.231705 4.669500 11.549590 2.454409 48 H 10.575668 10.629214 6.335631 9.837451 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977872356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2407 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3125 586. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000403 -0.000003932 -0.000001964 2 9 -0.000000185 -0.000003003 -0.000002127 3 9 0.000000263 0.000001958 -0.000002439 4 8 0.000000227 0.000001956 0.000000635 5 7 -0.000000414 -0.000001429 0.000003012 6 7 -0.000000041 -0.000000180 -0.000001128 7 7 -0.000000078 0.000000106 0.000004233 8 7 -0.000000411 -0.000001604 0.000005278 9 7 0.000000131 0.000003326 0.000002449 10 6 -0.000000003 0.000000072 -0.000000162 11 6 0.000000130 -0.000000566 -0.000002323 12 6 -0.000000199 -0.000001839 0.000001280 13 6 0.000000063 0.000000554 -0.000000832 14 6 0.000000276 0.000001459 -0.000003844 15 6 0.000000027 -0.000001506 -0.000001946 16 6 -0.000000048 -0.000001021 -0.000001530 17 6 0.000000209 0.000002637 -0.000000692 18 6 -0.000000042 -0.000001365 -0.000000875 19 6 0.000000043 -0.000000553 -0.000002282 20 6 0.000000280 0.000003107 -0.000001107 21 6 -0.000000336 -0.000002773 0.000003424 22 6 -0.000000248 -0.000003862 -0.000001281 23 6 0.000000265 0.000001538 -0.000001935 24 6 -0.000000042 -0.000000493 -0.000000100 25 6 -0.000000099 -0.000000073 0.000005518 26 6 -0.000000261 -0.000001745 0.000000216 27 6 0.000000128 0.000001696 0.000000150 28 6 -0.000000191 -0.000000788 0.000001119 29 6 0.000000102 0.000002692 0.000000736 30 6 -0.000000031 0.000001484 0.000001165 31 6 0.000000493 0.000002505 0.000001693 32 1 -0.000000053 -0.000001739 -0.000003192 33 1 -0.000000263 -0.000001983 0.000001965 34 1 -0.000000349 -0.000003411 0.000000523 35 1 0.000000360 0.000002745 -0.000002972 36 1 0.000000338 0.000002098 -0.000004206 37 1 0.000000296 0.000001072 -0.000005284 38 1 0.000000120 0.000001915 0.000002180 39 1 0.000000363 0.000003833 0.000000063 40 1 -0.000000030 -0.000001814 -0.000002881 41 1 0.000000467 0.000004721 -0.000000855 42 1 -0.000000505 -0.000003995 0.000002594 43 1 -0.000000375 -0.000005004 -0.000001068 44 1 -0.000000170 0.000001243 0.000006763 45 1 -0.000000312 -0.000003467 0.000000033 46 1 0.000000268 0.000002686 -0.000000192 47 1 -0.000000149 -0.000001711 0.000001230 48 1 0.000000386 0.000004453 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000047 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -2.68D-11 DEPred=-5.55D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00314 0.00492 0.00533 Eigenvalues --- 0.00726 0.00987 0.01314 0.01416 0.01537 Eigenvalues --- 0.01629 0.01804 0.01908 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02150 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02263 0.02272 0.02352 Eigenvalues --- 0.02442 0.02462 0.02618 0.02824 0.03881 Eigenvalues --- 0.04099 0.04951 0.05134 0.05367 0.05622 Eigenvalues --- 0.05629 0.05674 0.05926 0.06331 0.06817 Eigenvalues --- 0.07657 0.07821 0.08341 0.09262 0.12740 Eigenvalues --- 0.14528 0.15377 0.15891 0.15985 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16020 0.16050 0.16141 0.16356 0.17334 Eigenvalues --- 0.17637 0.19087 0.19417 0.20934 0.22006 Eigenvalues --- 0.22501 0.22836 0.23161 0.23475 0.23883 Eigenvalues --- 0.24028 0.24432 0.24591 0.24911 0.24984 Eigenvalues --- 0.25066 0.25321 0.25827 0.26220 0.27016 Eigenvalues --- 0.27371 0.28296 0.29317 0.29948 0.30813 Eigenvalues --- 0.32246 0.32822 0.33474 0.33858 0.34314 Eigenvalues --- 0.34457 0.34526 0.34569 0.34860 0.35242 Eigenvalues --- 0.35312 0.35376 0.35404 0.35537 0.35557 Eigenvalues --- 0.35648 0.35760 0.35869 0.35968 0.36375 Eigenvalues --- 0.36859 0.40843 0.41475 0.42012 0.42262 Eigenvalues --- 0.42753 0.43179 0.44937 0.45212 0.45974 Eigenvalues --- 0.46172 0.46684 0.46932 0.47201 0.47399 Eigenvalues --- 0.47875 0.48118 0.48844 0.50157 0.51270 Eigenvalues --- 0.52166 0.52997 0.54587 0.55185 0.59058 Eigenvalues --- 0.62749 0.64777 1.22088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.62572414D-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= 1.41996490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68976 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.768181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455994 2.590361 2 9 0 -3.561558 -1.046821 1.719227 3 9 0 -6.947957 -0.992625 -1.521401 4 8 0 -0.807808 0.398154 -1.194910 5 7 0 -2.256769 1.996808 0.866901 6 7 0 1.600790 -1.023307 0.196127 7 7 0 -2.030655 2.790690 -0.215344 8 7 0 -3.938278 3.410146 0.846283 9 7 0 8.794285 0.587410 -1.735575 10 6 0 -1.523847 -0.145811 -0.105965 11 6 0 -0.842235 -1.501015 0.250460 12 6 0 -1.428046 0.829453 1.089773 13 6 0 -2.985932 -0.386783 -0.484953 14 6 0 -0.760049 -2.410790 -0.970510 15 6 0 0.517353 -1.309151 0.857987 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439399 -0.163293 -1.786867 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271886 -1.034818 0.121716 20 6 0 -4.766098 -0.362168 -2.155101 21 6 0 -3.399944 2.371778 1.469663 22 6 0 2.418165 -1.093335 2.365034 23 6 0 -5.660589 -0.795970 -1.188479 24 6 0 3.998431 -0.576513 0.455659 25 6 0 -3.068449 3.618053 -0.172509 26 6 0 5.138319 -0.426541 1.262539 27 6 0 4.131929 -0.414763 -0.932654 28 6 0 6.369653 -0.127746 0.707300 29 6 0 5.358909 -0.115971 -1.500379 30 6 0 6.490982 0.030036 -0.683442 31 6 0 7.755491 0.336296 -1.260648 32 1 0 -1.480910 -1.969987 1.007477 33 1 0 -0.388118 1.150035 1.199538 34 1 0 -1.755028 0.369031 2.022856 35 1 0 -0.120090 -1.965631 -1.733752 36 1 0 -1.752158 -2.572909 -1.399516 37 1 0 -0.343169 -3.381836 -0.694651 38 1 0 -1.067677 1.334298 -1.263729 39 1 0 -2.718106 0.171288 -2.524768 40 1 0 -5.976005 -1.369982 0.872872 41 1 0 -5.106233 -0.186501 -3.168903 42 1 0 -3.783543 1.870530 2.347724 43 1 0 3.092353 -1.056909 3.208879 44 1 0 -3.189165 4.403553 -0.905317 45 1 0 5.064211 -0.543977 2.339121 46 1 0 3.253680 -0.528091 -1.558716 47 1 0 7.242966 -0.014522 1.340706 48 1 0 5.450959 0.006083 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497805 4.261841 6.304149 0.000000 5 N 4.899467 3.419447 6.053755 2.984334 0.000000 6 N 2.573566 5.382400 8.719629 3.123601 4.944877 7 N 5.805592 4.562097 6.340278 2.859918 1.361114 8 N 6.986644 4.557248 5.835109 4.799834 2.196684 9 N 9.349212 12.933416 15.822787 9.619165 11.440502 10 C 3.769825 2.880176 5.669350 1.412236 2.464642 11 C 2.837349 3.123826 6.377915 2.386864 3.823045 12 C 3.503010 2.910067 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835612 14 C 3.988470 4.116255 6.372197 2.818298 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315693 16 C 5.210252 1.357031 3.592761 3.735869 3.312782 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291453 9.970651 4.342718 5.732537 19 C 6.532891 2.340386 2.347516 4.869795 4.340160 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431504 5.731847 4.208837 1.345650 22 C 1.710372 6.014676 10.140946 5.030372 5.800725 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679273 11.131278 5.174387 6.776329 25 C 6.931904 5.057952 6.174824 4.064917 2.089888 26 C 4.687810 8.733910 12.415670 6.486571 7.792078 27 C 4.985240 8.162213 11.110555 5.013044 7.061837 28 C 6.062721 10.024851 13.530479 7.443850 8.885626 29 C 6.297772 9.529276 12.338068 6.195647 8.250237 30 C 6.763725 10.391632 13.503818 7.325944 9.099171 31 C 8.182440 11.784239 14.765684 8.563775 10.369625 32 H 2.792865 2.384937 6.102383 3.303280 4.044402 33 H 3.169923 3.894481 7.417951 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960945 6.900116 2.520076 5.199011 36 H 4.846372 3.915282 5.432171 3.124240 5.125777 37 H 3.965028 4.651573 7.072133 3.841155 5.918626 38 H 5.097769 4.559298 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338639 3.879275 40 H 6.953926 2.578818 2.611443 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766019 5.401296 42 H 5.637913 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818628 11.098987 6.059852 6.589625 44 H 7.884497 6.060816 6.605060 4.668827 3.130900 45 H 4.405046 8.662622 12.625257 6.917918 7.887952 46 H 4.927941 7.580334 10.212277 4.181623 6.528689 47 H 6.755972 10.860325 14.509675 8.450717 9.721878 48 H 7.127422 10.038426 12.483570 6.420989 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124570 2.269319 0.000000 9 N 7.620515 11.151003 13.294812 0.000000 10 C 3.259543 2.981922 4.402395 10.471729 0.000000 11 C 2.489885 4.477504 5.836094 10.058249 1.558272 12 C 3.661308 2.431650 3.608397 10.608357 1.545997 13 C 4.680498 3.328901 4.134710 11.886406 1.529507 14 C 2.976527 5.407412 6.876422 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539501 16 C 5.548837 4.139087 4.254085 12.994162 2.566538 17 C 5.484104 3.630463 4.466747 12.256803 2.548544 18 C 1.377974 6.117378 7.906024 6.863426 4.428346 19 C 6.873089 5.025306 4.696936 14.280698 3.858752 20 C 6.819285 4.602806 4.891211 13.600063 3.841609 21 C 6.177042 2.211265 1.325373 12.734079 3.512919 22 C 2.318871 6.444843 7.936770 7.764973 4.747958 23 C 7.395705 5.194954 4.979762 14.531223 4.325179 24 C 2.452685 6.938168 8.890298 5.399670 5.567449 25 C 6.593930 1.327924 1.355642 12.343113 4.069017 26 C 3.742656 7.995555 9.862964 4.835584 6.807060 27 C 2.837452 6.983330 9.106195 4.835969 5.722198 28 C 4.879075 8.940565 10.899057 3.515385 7.935305 29 C 4.221949 8.043982 10.216556 3.514523 7.022651 30 C 5.079089 8.969873 11.069538 2.592847 8.037530 31 C 6.469239 10.143242 12.273221 1.169490 9.363324 32 H 3.324359 4.945862 5.916965 10.938201 2.137571 33 H 3.112235 2.718744 4.223332 9.656498 2.161813 34 H 4.066578 3.309070 3.924192 11.200960 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499819 6.754234 11.014900 2.759747 37 H 3.183571 6.416964 7.837749 10.016562 3.494626 38 H 3.848403 2.036544 4.123305 9.901454 1.933710 39 H 5.242442 3.559114 4.831460 11.546911 2.716140 40 H 7.614853 5.836197 5.196408 15.126032 4.720002 41 H 7.550354 5.200611 5.515588 13.995635 4.713463 42 H 6.480332 3.238616 2.156081 13.286139 3.897749 43 H 3.361928 7.264608 8.658303 7.724211 5.755657 44 H 7.321726 2.102269 2.148518 12.603784 4.910088 45 H 4.100910 8.245145 9.945274 5.638850 7.038430 46 H 2.461048 6.383036 8.545057 5.654549 5.008132 47 H 5.844814 9.812775 11.704402 3.497487 8.886344 48 H 4.853834 8.324308 10.556848 3.495646 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047446 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821143 4.502908 17 C 3.561666 3.647759 1.396625 3.591183 4.895317 18 C 3.667856 4.465133 5.896801 4.266640 2.218643 19 C 4.455976 4.380382 2.452260 4.841790 5.842315 20 C 4.741350 4.805389 2.441105 4.652799 6.155513 21 C 4.798631 2.532087 3.406110 5.983013 5.410047 22 C 3.907408 4.485170 6.150278 4.791929 2.435334 23 C 5.077811 5.074136 2.795742 5.164344 6.528273 24 C 4.932429 5.641409 7.049970 5.295438 3.580018 25 C 5.598195 3.472833 4.017853 6.504803 6.180392 26 C 6.160018 6.687640 8.310161 6.611693 4.721863 27 C 5.227046 6.045793 7.131982 5.283654 4.131765 28 C 7.355671 7.865534 9.434804 7.672025 5.972255 29 C 6.590749 7.325673 8.410756 6.556569 5.515998 30 C 7.549329 8.154408 9.488153 7.656206 6.312976 31 C 8.920765 9.492368 10.793643 8.952378 7.719246 32 H 1.095862 2.801148 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456582 4.186516 2.642751 34 H 2.733432 1.090664 2.894043 4.204477 3.055639 35 H 2.162049 4.182766 3.502186 1.090986 2.748528 36 H 2.167796 4.228200 2.671660 1.092983 3.441524 37 H 2.163282 4.700647 3.999814 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769125 3.741901 39 H 3.743979 3.893886 2.131671 3.594000 4.909474 40 H 5.173022 5.056529 3.427959 5.629168 6.493660 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941369 2.866120 3.708868 6.203378 5.552242 43 H 4.942717 5.336944 7.144159 5.843054 3.495846 44 H 6.458159 4.456020 4.813038 7.234648 7.034381 45 H 6.337550 6.752525 8.532580 6.954182 4.842847 46 H 4.582163 5.547610 6.332906 4.472199 3.733362 47 H 8.292694 8.715602 10.397210 8.667875 6.866072 48 H 7.060872 7.837436 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402129 4.127121 6.924970 4.114124 4.741282 22 C 6.649442 7.239774 1.376703 8.010792 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567215 4.128236 7.414610 5.156637 4.759710 26 C 9.123939 9.107438 2.503358 10.490178 10.477685 27 C 8.196526 7.623511 2.482287 9.483032 8.981761 28 C 10.336043 10.121246 3.772444 11.691497 11.500141 29 C 9.523871 8.803098 3.759310 10.793020 10.149140 30 C 10.524805 9.993368 4.270600 11.838381 11.359642 31 C 11.873928 11.218380 5.693945 13.172070 12.572911 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134292 4.466964 3.699609 5.457699 5.719010 34 H 2.952236 4.199341 4.726888 4.237147 5.201588 35 H 4.537991 3.777440 4.084468 5.554293 4.932952 36 H 3.347809 2.966996 5.334127 4.131386 3.813412 37 H 4.555316 4.597672 4.284891 5.519710 5.551001 38 H 3.973710 2.853335 4.934914 5.020711 4.165437 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620575 7.161972 3.951116 5.121112 43 H 7.562600 8.271626 2.221464 8.915803 9.539926 44 H 5.448548 4.657878 8.147885 5.913408 5.173082 45 H 9.206930 9.459391 2.733616 10.582661 10.810461 46 H 7.470058 6.706895 2.674743 8.704361 8.043634 47 H 11.248067 11.131791 4.647523 12.615406 12.512360 48 H 9.895628 8.926784 4.628929 11.105510 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830746 0.000000 23 C 4.712840 8.830750 0.000000 24 C 8.028485 2.531810 9.800409 0.000000 25 C 2.088018 7.664153 5.218715 8.241952 0.000000 26 C 8.987515 3.009875 11.079728 1.404596 9.261164 27 C 8.382425 3.777856 9.803273 1.404065 8.287754 28 C 10.113053 4.392573 12.197016 2.426397 10.192293 29 C 9.577451 4.954255 11.044864 2.426744 9.312709 30 C 10.389901 5.209895 12.190079 2.806824 10.223388 31 C 11.663684 6.608817 13.463968 4.230181 11.362731 32 H 4.769406 4.220695 4.865209 5.680620 5.927802 33 H 3.261399 3.777078 6.106432 4.772435 3.893302 34 H 2.650050 4.435216 5.188767 6.037586 4.135317 35 H 6.311293 4.899356 5.688809 4.866763 6.504446 36 H 5.949564 5.809697 4.298590 6.363690 6.447183 37 H 6.865290 4.714221 5.933424 5.295522 7.529823 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611132 7.203522 3.373345 7.386070 4.187607 40 H 4.581813 8.530250 2.162902 10.014641 5.867469 41 H 5.565295 9.384209 2.144957 9.807368 5.254100 42 H 1.081383 6.873571 4.810224 8.374189 3.149091 43 H 7.545242 1.080707 9.798920 2.938022 8.440647 44 H 3.132581 8.506064 5.763953 8.849568 1.081013 45 H 8.994416 2.702596 11.292865 2.164341 9.474753 46 H 7.864543 4.051346 8.925975 2.148186 7.686442 47 H 10.907915 5.048940 13.172288 3.409714 11.036789 48 H 10.014494 5.899607 11.226343 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747266 5.236951 6.895105 6.474615 7.219559 34 H 6.980634 6.633674 8.245478 7.953396 8.685370 35 H 6.244792 4.596369 7.173096 5.787499 6.985135 36 H 7.692341 6.284746 8.739640 7.524228 8.673952 37 H 6.527716 5.374632 7.590556 6.620330 7.638496 38 H 6.927985 5.495883 7.831756 6.592443 7.692280 39 H 8.742112 7.057001 9.650028 8.146783 9.392431 40 H 11.161098 10.312259 12.409102 11.648397 12.641516 41 H 11.164504 9.507710 12.112983 10.597554 11.862539 42 H 9.276518 8.867815 10.477188 10.116250 10.869280 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867948 8.764436 10.700664 9.687609 10.624601 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545938 3.311437 0.000000 34 H 10.061433 2.564594 1.776587 0.000000 35 H 8.218727 3.060422 4.287587 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513053 1.773174 37 H 8.929343 2.486968 4.912009 4.842230 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465310 39 H 10.550899 4.311898 4.500805 4.652688 3.455693 40 H 14.000617 4.536960 6.138541 4.707789 6.437470 41 H 13.013021 5.810847 6.567360 6.204317 5.485124 42 H 12.187023 4.674179 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584945 5.190092 5.964491 44 H 11.681367 6.870147 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822046 6.887353 6.744358 46 H 4.593725 5.575011 4.866904 6.222510 3.671442 47 H 2.674472 8.946558 7.720723 9.031962 8.214239 48 H 2.673213 8.048979 7.046038 8.555319 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969033 4.805277 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944862 6.183326 5.997489 4.953117 0.000000 41 H 4.480568 6.246508 4.717251 2.499215 4.300357 42 H 6.157311 6.977074 4.550391 5.269132 4.181267 43 H 6.856008 5.696108 6.559568 8.254975 9.369634 44 H 7.140044 8.291945 3.748265 4.555939 6.652979 45 H 8.034729 6.818870 7.355848 9.205079 11.167746 46 H 5.409718 4.672023 4.714832 6.089715 9.581674 47 H 9.745072 8.545814 8.813013 10.686411 13.296516 48 H 7.740584 6.970199 6.780475 8.170887 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522594 0.000000 44 H 5.465123 4.165545 9.284434 0.000000 45 H 11.571692 9.171296 2.215357 10.154932 0.000000 46 H 8.520419 8.398581 4.799545 8.139920 4.297837 47 H 13.147961 11.231715 4.669500 11.549605 2.454410 48 H 10.575667 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978256682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000004351 -0.000002034 2 9 -0.000000240 -0.000003009 -0.000002037 3 9 0.000000262 0.000001969 -0.000002433 4 8 0.000000116 0.000001741 0.000000618 5 7 -0.000000334 -0.000001688 0.000003107 6 7 -0.000000033 -0.000000356 -0.000001201 7 7 -0.000000219 0.000000298 0.000004448 8 7 -0.000000422 -0.000001740 0.000004949 9 7 0.000000252 0.000003305 0.000002386 10 6 0.000000042 0.000000010 -0.000000199 11 6 0.000000048 -0.000000465 -0.000002340 12 6 -0.000000219 -0.000001910 0.000001298 13 6 0.000000086 0.000000546 -0.000000956 14 6 0.000000307 0.000001469 -0.000003801 15 6 -0.000000084 -0.000001173 -0.000001931 16 6 -0.000000011 -0.000001008 -0.000001654 17 6 0.000000256 0.000002621 -0.000000585 18 6 -0.000000062 -0.000001611 -0.000000847 19 6 0.000000015 -0.000000560 -0.000002281 20 6 0.000000334 0.000003118 -0.000001089 21 6 -0.000000202 -0.000002503 0.000003574 22 6 -0.000000349 -0.000003505 -0.000001173 23 6 0.000000245 0.000001508 -0.000001913 24 6 -0.000000033 -0.000000528 -0.000000170 25 6 -0.000000186 0.000000183 0.000005480 26 6 -0.000000096 -0.000001708 0.000000236 27 6 0.000000194 0.000001751 0.000000067 28 6 -0.000000092 -0.000000757 0.000000773 29 6 0.000000348 0.000002742 0.000000882 30 6 0.000000181 0.000001487 0.000001123 31 6 -0.000000153 0.000002444 0.000002010 32 1 -0.000000019 -0.000001742 -0.000003206 33 1 -0.000000263 -0.000001974 0.000001976 34 1 -0.000000330 -0.000003377 0.000000504 35 1 0.000000373 0.000002745 -0.000002998 36 1 0.000000370 0.000002102 -0.000004190 37 1 0.000000311 0.000001055 -0.000005301 38 1 0.000000075 0.000001945 0.000002161 39 1 0.000000379 0.000003855 0.000000063 40 1 -0.000000046 -0.000001814 -0.000002886 41 1 0.000000463 0.000004723 -0.000000868 42 1 -0.000000473 -0.000004031 0.000002625 43 1 -0.000000403 -0.000004948 -0.000001060 44 1 -0.000000174 0.000001219 0.000006770 45 1 -0.000000325 -0.000003454 0.000000066 46 1 0.000000243 0.000002668 -0.000000191 47 1 -0.000000236 -0.000001722 0.000001213 48 1 0.000000350 0.000004433 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000043 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -2.73D-12 DEPred=-2.77D-12 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00317 0.00491 0.00532 Eigenvalues --- 0.00725 0.00989 0.01315 0.01411 0.01539 Eigenvalues --- 0.01627 0.01804 0.01906 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02151 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02263 0.02272 0.02353 Eigenvalues --- 0.02440 0.02462 0.02621 0.02826 0.03876 Eigenvalues --- 0.04109 0.04951 0.05136 0.05370 0.05627 Eigenvalues --- 0.05629 0.05675 0.05931 0.06354 0.06845 Eigenvalues --- 0.07659 0.07827 0.08344 0.09261 0.12746 Eigenvalues --- 0.14510 0.15364 0.15881 0.15985 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16019 0.16050 0.16137 0.16364 0.17313 Eigenvalues --- 0.17674 0.19080 0.19416 0.20925 0.22005 Eigenvalues --- 0.22498 0.22831 0.23141 0.23491 0.23881 Eigenvalues --- 0.24025 0.24442 0.24598 0.24904 0.24985 Eigenvalues --- 0.25063 0.25337 0.25829 0.26228 0.26990 Eigenvalues --- 0.27356 0.28302 0.29269 0.29964 0.30826 Eigenvalues --- 0.32247 0.32849 0.33490 0.33885 0.34316 Eigenvalues --- 0.34461 0.34531 0.34572 0.34862 0.35234 Eigenvalues --- 0.35312 0.35376 0.35403 0.35537 0.35560 Eigenvalues --- 0.35646 0.35752 0.35875 0.35969 0.36408 Eigenvalues --- 0.36865 0.40885 0.41485 0.41904 0.42266 Eigenvalues --- 0.42767 0.43206 0.44952 0.45244 0.45965 Eigenvalues --- 0.46163 0.46689 0.46948 0.47214 0.47413 Eigenvalues --- 0.47890 0.48145 0.48876 0.50161 0.51285 Eigenvalues --- 0.52169 0.53006 0.54585 0.55201 0.59061 Eigenvalues --- 0.62841 0.64787 1.22048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.32434281D-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= 1.41748023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.732347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456003 2.590358 2 9 0 -3.561557 -1.046821 1.719229 3 9 0 -6.947961 -0.992621 -1.521394 4 8 0 -0.807810 0.398149 -1.194915 5 7 0 -2.256763 1.996808 0.866899 6 7 0 1.600790 -1.023311 0.196126 7 7 0 -2.030648 2.790690 -0.215346 8 7 0 -3.938270 3.410148 0.846284 9 7 0 8.794284 0.587418 -1.735569 10 6 0 -1.523848 -0.145815 -0.105968 11 6 0 -0.842236 -1.501019 0.250456 12 6 0 -1.428043 0.829451 1.089770 13 6 0 -2.985934 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970514 15 6 0 0.517352 -1.309156 0.857984 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034816 0.121721 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399936 2.371780 1.469663 22 6 0 2.418162 -1.093337 2.365034 23 6 0 -5.660592 -0.795968 -1.188474 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068442 3.618055 -0.172509 26 6 0 5.138316 -0.426536 1.262541 27 6 0 4.131929 -0.414766 -0.932654 28 6 0 6.369649 -0.127739 0.707303 29 6 0 5.358909 -0.115971 -1.500378 30 6 0 6.490981 0.030040 -0.683438 31 6 0 7.755489 0.336303 -1.260644 32 1 0 -1.480911 -1.969991 1.007472 33 1 0 -0.388113 1.150030 1.199533 34 1 0 -1.755023 0.369030 2.022853 35 1 0 -0.120090 -1.965633 -1.733755 36 1 0 -1.752158 -2.572911 -1.399521 37 1 0 -0.343170 -3.381839 -0.694656 38 1 0 -1.067679 1.334294 -1.263734 39 1 0 -2.718110 0.171286 -2.524768 40 1 0 -5.976005 -1.369979 0.872878 41 1 0 -5.106239 -0.186500 -3.168899 42 1 0 -3.783534 1.870533 2.347725 43 1 0 3.092349 -1.056909 3.208878 44 1 0 -3.189157 4.403555 -0.905317 45 1 0 5.064207 -0.543969 2.339123 46 1 0 3.253682 -0.528097 -1.558716 47 1 0 7.242961 -0.014511 1.340710 48 1 0 5.450960 0.006080 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497809 4.261842 6.304148 0.000000 5 N 4.899468 3.419449 6.053757 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944873 7 N 5.805594 4.562100 6.340282 2.859920 1.361114 8 N 6.986644 4.557250 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822790 9.619165 11.440492 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116259 6.372201 2.818295 5.004317 15 C 1.755707 4.177088 7.841718 2.980829 4.315691 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291451 9.970651 4.342720 5.732531 19 C 6.532889 2.340386 2.347516 4.869794 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431507 5.731850 4.208838 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800718 23 C 7.480918 3.594943 1.344183 4.997544 4.859034 24 C 3.975589 7.679271 11.131279 5.174389 6.776322 25 C 6.931906 5.057955 6.174828 4.064918 2.089888 26 C 4.687811 8.733906 12.415669 6.486571 7.792068 27 C 4.985240 8.162212 11.110558 5.013047 7.061832 28 C 6.062721 10.024848 13.530479 7.443851 8.885615 29 C 6.297772 9.529275 12.338072 6.195649 8.250231 30 C 6.763725 10.391629 13.503821 7.325945 9.099162 31 C 8.182439 11.784236 14.765686 8.563775 10.369615 32 H 2.792864 2.384938 6.102382 3.303280 4.044404 33 H 3.169925 3.894482 7.417952 2.544573 2.078348 34 H 3.160365 2.315251 6.432914 3.354413 2.058552 35 H 4.442483 4.960949 6.900122 2.520074 5.199011 36 H 4.846371 3.915288 5.432176 3.124236 5.125780 37 H 3.965026 4.651577 7.072138 3.841153 5.918627 38 H 5.097773 4.559299 6.329190 0.973979 2.528329 39 H 6.397135 4.495186 4.500342 2.338637 3.879275 40 H 6.953923 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637911 2.992530 5.760324 4.855219 2.130686 43 H 2.443901 6.818623 11.098984 6.059854 6.589617 44 H 7.884499 6.060819 6.605064 4.668828 3.130901 45 H 4.405046 8.662617 12.625255 6.917918 7.887940 46 H 4.927941 7.580335 10.212282 4.181627 6.528688 47 H 6.755973 10.860321 14.509674 8.450717 9.721866 48 H 7.127422 10.038426 12.483575 6.420991 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150993 13.294800 0.000000 10 C 3.259543 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608349 1.545998 13 C 4.680498 3.328905 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548837 4.139091 4.254087 12.994161 2.566539 17 C 5.484106 3.630467 4.466748 12.256805 2.548544 18 C 1.377974 6.117374 7.906018 6.863426 4.428345 19 C 6.873089 5.025310 4.696939 14.280698 3.858752 20 C 6.819287 4.602810 4.891213 13.600066 3.841609 21 C 6.177038 2.211264 1.325373 12.734067 3.512920 22 C 2.318871 6.444838 7.936764 7.764973 4.747956 23 C 7.395706 5.194958 4.979764 14.531225 4.325179 24 C 2.452685 6.938162 8.890290 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343102 4.069018 26 C 3.742656 7.995545 9.862952 4.835584 6.807058 27 C 2.837452 6.983326 9.106190 4.835969 5.722198 28 C 4.879075 8.940554 10.899044 3.515384 7.935303 29 C 4.221949 8.043976 10.216550 3.514522 7.022650 30 C 5.079089 8.969864 11.069528 2.592847 8.037529 31 C 6.469239 10.143232 12.273210 1.169490 9.363322 32 H 3.324359 4.945865 5.916967 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656488 2.161814 34 H 4.066574 3.309070 3.924192 11.200951 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499822 6.754237 11.014901 2.759747 37 H 3.183571 6.416965 7.837751 10.016564 3.494626 38 H 3.848404 2.036546 4.123305 9.901452 1.933710 39 H 5.242444 3.559117 4.831460 11.546914 2.716139 40 H 7.614854 5.836201 5.196411 15.126032 4.720003 41 H 7.550356 5.200615 5.515589 13.995639 4.713463 42 H 6.480329 3.238616 2.156081 13.286127 3.897749 43 H 3.361928 7.264601 8.658294 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603772 4.910089 45 H 4.100910 8.245134 9.945260 5.638850 7.038427 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812762 11.704387 3.497487 8.886341 48 H 4.853834 8.324304 10.556843 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527055 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821146 4.502907 17 C 3.561666 3.647759 1.396625 3.591186 4.895318 18 C 3.667856 4.465128 5.896801 4.266641 2.218643 19 C 4.455977 4.380383 2.452260 4.841795 5.842315 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983016 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164348 6.528273 24 C 4.932430 5.641403 7.049970 5.295439 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687631 8.310159 6.611695 4.721863 27 C 5.227046 6.045788 7.131984 5.283654 4.131765 28 C 7.355671 7.865525 9.434803 7.672027 5.972255 29 C 6.590749 7.325667 8.410757 6.556570 5.515998 30 C 7.549329 8.154401 9.488153 7.656207 6.312976 31 C 8.920765 9.492360 10.793643 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228201 2.671663 1.092983 3.441524 37 H 2.163282 4.700648 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692269 3.769123 3.741903 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629173 6.493659 41 H 5.621537 5.718177 3.426277 5.354414 7.007205 42 H 4.941370 2.866120 3.708870 6.203380 5.552240 43 H 4.942717 5.336938 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752516 8.532577 6.954184 4.842847 46 H 4.582163 5.547608 6.332909 4.472198 3.733362 47 H 8.292694 8.715593 10.397208 8.667877 6.866072 48 H 7.060873 7.837432 8.700669 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127123 6.924963 4.114128 4.741284 22 C 6.649439 7.239773 1.376703 8.010789 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128240 7.414605 5.156641 4.759714 26 C 9.123936 9.107438 2.503358 10.490176 10.477686 27 C 8.196527 7.623514 2.482287 9.483034 8.981765 28 C 10.336041 10.121247 3.772444 11.691495 11.500142 29 C 9.523872 8.803102 3.759310 10.793022 10.149145 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218382 5.693945 13.172070 12.572914 32 H 2.772135 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699602 5.457699 5.719010 34 H 2.952236 4.199341 4.726882 4.237148 5.201588 35 H 4.537995 3.777443 4.084469 5.554298 4.932957 36 H 3.347815 2.966998 5.334128 4.131392 3.813416 37 H 4.555319 4.597674 4.284893 5.519714 5.551003 38 H 3.973710 2.853333 4.934915 5.020710 4.165435 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620577 7.161965 3.951119 5.121114 43 H 7.562596 8.271625 2.221464 8.915799 9.539925 44 H 5.448551 4.657882 8.147881 5.913412 5.173086 45 H 9.206926 9.459390 2.733616 10.582658 10.810460 46 H 7.470061 6.706900 2.674743 8.704364 8.043640 47 H 11.248064 11.131791 4.647523 12.615403 12.512360 48 H 9.895629 8.926789 4.628929 11.105513 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830739 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028477 2.531810 9.800410 0.000000 25 C 2.088018 7.664148 5.218719 8.241945 0.000000 26 C 8.987503 3.009875 11.079728 1.404596 9.261153 27 C 8.382420 3.777856 9.803276 1.404065 8.287750 28 C 10.113040 4.392573 12.197016 2.426397 10.192281 29 C 9.577444 4.954255 11.044867 2.426744 9.312703 30 C 10.389891 5.209895 12.190081 2.806824 10.223378 31 C 11.663672 6.608817 13.463970 4.230180 11.362720 32 H 4.769408 4.220695 4.865208 5.680620 5.927805 33 H 3.261399 3.777072 6.106433 4.772426 3.893303 34 H 2.650050 4.435209 5.188768 6.037580 4.135317 35 H 6.311294 4.899356 5.688815 4.866764 6.504447 36 H 5.949568 5.809698 4.298595 6.363691 6.447186 37 H 6.865292 4.714223 5.933428 5.295524 7.529825 38 H 3.739955 5.586809 5.063450 5.680929 3.226358 39 H 4.611133 7.203522 3.373345 7.386072 4.187609 40 H 4.581817 8.530247 2.162902 10.014640 5.867473 41 H 5.565297 9.384209 2.144957 9.807371 5.254104 42 H 1.081383 6.873563 4.810227 8.374181 3.149091 43 H 7.545233 1.080707 9.798917 2.938022 8.440640 44 H 3.132582 8.506060 5.763957 8.849561 1.081013 45 H 8.994402 2.702597 11.292863 2.164341 9.474741 46 H 7.864541 4.051346 8.925980 2.148186 7.686442 47 H 10.907900 5.048940 13.172287 3.409714 11.036775 48 H 10.014489 5.899607 11.226348 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747255 5.236944 6.895095 6.474607 7.219549 34 H 6.980625 6.633669 8.245469 7.953390 8.685362 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527720 5.374633 7.590560 6.620332 7.638499 38 H 6.927983 5.495884 7.831754 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409100 11.648398 12.641515 41 H 11.164505 9.507715 12.112985 10.597560 11.862542 42 H 9.276506 8.867809 10.477176 10.116243 10.869270 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764432 10.700652 9.687603 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545927 3.311439 0.000000 34 H 10.061425 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929345 2.486968 4.912007 4.842231 1.770630 38 H 8.879431 4.030811 2.561922 3.493685 3.465308 39 H 10.550902 4.311897 4.500805 4.652687 3.455696 40 H 14.000616 4.536960 6.138541 4.707790 6.437475 41 H 13.013025 5.810845 6.567360 6.204317 5.485129 42 H 12.187012 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584939 5.190084 5.964492 44 H 11.681356 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822035 6.887343 6.744360 46 H 4.593725 5.575011 4.866900 6.222508 3.671441 47 H 2.674471 8.946558 7.720711 9.031952 8.214240 48 H 2.673212 8.048979 7.046032 8.555314 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969029 4.805275 0.000000 39 H 3.119272 4.649124 2.380487 0.000000 40 H 4.944869 6.183331 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717249 2.499215 4.300357 42 H 6.157316 6.977077 4.550392 5.269133 4.181270 43 H 6.856009 5.696111 6.559569 8.254974 9.369630 44 H 7.140047 8.291947 3.748266 4.555942 6.652983 45 H 8.034731 6.818874 7.355846 9.205079 11.167741 46 H 5.409717 4.672021 4.714835 6.089720 9.581677 47 H 9.745074 8.545818 8.813010 10.686412 13.296513 48 H 7.740584 6.970199 6.780476 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522584 0.000000 44 H 5.465126 4.165545 9.284427 0.000000 45 H 11.571692 9.171282 2.215357 10.154920 0.000000 46 H 8.520426 8.398579 4.799545 8.139920 4.297837 47 H 13.147962 11.231700 4.669500 11.549591 2.454409 48 H 10.575674 10.629213 6.335631 9.837455 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977632243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000411 -0.000003917 -0.000002018 2 9 -0.000000179 -0.000002992 -0.000002144 3 9 0.000000381 0.000001974 -0.000002412 4 8 0.000000193 0.000001933 0.000000697 5 7 -0.000000363 -0.000001309 0.000002972 6 7 -0.000000038 -0.000000163 -0.000001175 7 7 -0.000000196 0.000000002 0.000004433 8 7 -0.000000513 -0.000001475 0.000005372 9 7 0.000000298 0.000003346 0.000002374 10 6 0.000000091 0.000000121 -0.000000227 11 6 0.000000156 -0.000000569 -0.000002310 12 6 -0.000000254 -0.000001746 0.000001320 13 6 0.000000142 0.000000530 -0.000000757 14 6 0.000000285 0.000001475 -0.000003810 15 6 0.000000003 -0.000001547 -0.000001882 16 6 -0.000000166 -0.000001066 -0.000001471 17 6 0.000000166 0.000002645 -0.000000809 18 6 -0.000000055 -0.000001374 -0.000000936 19 6 0.000000059 -0.000000530 -0.000002378 20 6 0.000000218 0.000003087 -0.000001065 21 6 -0.000000240 -0.000002988 0.000003386 22 6 -0.000000269 -0.000003868 -0.000001232 23 6 0.000000193 0.000001511 -0.000001887 24 6 -0.000000039 -0.000000487 -0.000000139 25 6 0.000000034 -0.000000062 0.000005306 26 6 -0.000000162 -0.000001731 0.000000249 27 6 0.000000189 0.000001723 0.000000091 28 6 -0.000000115 -0.000000740 0.000000771 29 6 0.000000366 0.000002726 0.000000892 30 6 0.000000235 0.000001529 0.000001061 31 6 -0.000000224 0.000002369 0.000002027 32 1 -0.000000063 -0.000001738 -0.000003194 33 1 -0.000000270 -0.000002008 0.000001961 34 1 -0.000000326 -0.000003415 0.000000504 35 1 0.000000362 0.000002742 -0.000002978 36 1 0.000000321 0.000002099 -0.000004219 37 1 0.000000296 0.000001073 -0.000005287 38 1 0.000000113 0.000001894 0.000002179 39 1 0.000000376 0.000003839 0.000000056 40 1 -0.000000024 -0.000001806 -0.000002900 41 1 0.000000487 0.000004727 -0.000000858 42 1 -0.000000507 -0.000004000 0.000002597 43 1 -0.000000374 -0.000005009 -0.000001038 44 1 -0.000000194 0.000001275 0.000006756 45 1 -0.000000326 -0.000003469 0.000000056 46 1 0.000000241 0.000002678 -0.000000188 47 1 -0.000000229 -0.000001728 0.000001236 48 1 0.000000334 0.000004438 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002029 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 0.000000054 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 4.55D-13 DEPred=-2.73D-12 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00310 0.00492 0.00531 Eigenvalues --- 0.00727 0.00989 0.01315 0.01408 0.01540 Eigenvalues --- 0.01626 0.01805 0.01909 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02151 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02263 0.02273 0.02353 Eigenvalues --- 0.02439 0.02462 0.02650 0.02820 0.03880 Eigenvalues --- 0.04128 0.04952 0.05136 0.05378 0.05628 Eigenvalues --- 0.05632 0.05676 0.05933 0.06361 0.06830 Eigenvalues --- 0.07668 0.07820 0.08347 0.09253 0.12744 Eigenvalues --- 0.14529 0.15348 0.15880 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16019 0.16051 0.16143 0.16370 0.17350 Eigenvalues --- 0.17652 0.19070 0.19386 0.20916 0.22000 Eigenvalues --- 0.22494 0.22833 0.23166 0.23488 0.23877 Eigenvalues --- 0.24034 0.24449 0.24598 0.24904 0.24981 Eigenvalues --- 0.25065 0.25352 0.25842 0.26229 0.27008 Eigenvalues --- 0.27354 0.28303 0.29325 0.30005 0.30839 Eigenvalues --- 0.32245 0.32872 0.33509 0.33897 0.34317 Eigenvalues --- 0.34465 0.34538 0.34574 0.34866 0.35232 Eigenvalues --- 0.35315 0.35376 0.35401 0.35537 0.35562 Eigenvalues --- 0.35645 0.35745 0.35876 0.35972 0.36419 Eigenvalues --- 0.36898 0.40838 0.41491 0.41848 0.42269 Eigenvalues --- 0.42753 0.43287 0.44948 0.45305 0.45999 Eigenvalues --- 0.46180 0.46692 0.46958 0.47217 0.47400 Eigenvalues --- 0.47868 0.48158 0.48921 0.50135 0.51244 Eigenvalues --- 0.52168 0.53008 0.54590 0.55102 0.59112 Eigenvalues --- 0.62854 0.64709 1.21987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.13667191D-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= 1.42241369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 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3.13959 D102 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.443701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455992 2.590362 2 9 0 -3.561559 -1.046822 1.719227 3 9 0 -6.947956 -0.992627 -1.521404 4 8 0 -0.807808 0.398155 -1.194909 5 7 0 -2.256771 1.996809 0.866902 6 7 0 1.600791 -1.023307 0.196127 7 7 0 -2.030656 2.790690 -0.215343 8 7 0 -3.938279 3.410147 0.846286 9 7 0 8.794285 0.587406 -1.735576 10 6 0 -1.523847 -0.145811 -0.105964 11 6 0 -0.842235 -1.501014 0.250460 12 6 0 -1.428047 0.829454 1.089774 13 6 0 -2.985932 -0.386784 -0.484953 14 6 0 -0.760048 -2.410789 -0.970510 15 6 0 0.517354 -1.309150 0.857987 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439398 -0.163294 -1.786868 18 6 0 2.690201 -0.895047 1.030122 19 6 0 -5.271886 -1.034819 0.121715 20 6 0 -4.766097 -0.362169 -2.155102 21 6 0 -3.399945 2.371778 1.469664 22 6 0 2.418166 -1.093334 2.365034 23 6 0 -5.660588 -0.795972 -1.188481 24 6 0 3.998432 -0.576513 0.455659 25 6 0 -3.068451 3.618054 -0.172507 26 6 0 5.138319 -0.426541 1.262538 27 6 0 4.131929 -0.414764 -0.932655 28 6 0 6.369653 -0.127746 0.707299 29 6 0 5.358910 -0.115973 -1.500380 30 6 0 6.490983 0.030034 -0.683442 31 6 0 7.755491 0.336294 -1.260649 32 1 0 -1.480909 -1.969986 1.007477 33 1 0 -0.388119 1.150036 1.199540 34 1 0 -1.755029 0.369031 2.022856 35 1 0 -0.120090 -1.965629 -1.733751 36 1 0 -1.752158 -2.572907 -1.399516 37 1 0 -0.343169 -3.381835 -0.694652 38 1 0 -1.067678 1.334299 -1.263728 39 1 0 -2.718105 0.171288 -2.524768 40 1 0 -5.976005 -1.369984 0.872870 41 1 0 -5.106232 -0.186502 -3.168904 42 1 0 -3.783544 1.870530 2.347726 43 1 0 3.092353 -1.056907 3.208879 44 1 0 -3.189167 4.403554 -0.905315 45 1 0 5.064212 -0.543975 2.339120 46 1 0 3.253681 -0.528092 -1.558716 47 1 0 7.242967 -0.014522 1.340705 48 1 0 5.450959 0.006080 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497804 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053755 2.984334 0.000000 6 N 2.573566 5.382401 8.719629 3.123601 4.944878 7 N 5.805592 4.562097 6.340278 2.859918 1.361114 8 N 6.986643 4.557248 5.835112 4.799835 2.196684 9 N 9.349212 12.933416 15.822786 9.619165 11.440505 10 C 3.769825 2.880176 5.669350 1.412236 2.464642 11 C 2.837348 3.123827 6.377915 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116255 6.372195 2.818298 5.004316 15 C 1.755707 4.177090 7.841718 2.980827 4.315694 16 C 5.210253 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291455 9.970651 4.342718 5.732538 19 C 6.532892 2.340386 2.347516 4.869795 4.340160 20 C 7.367163 4.114619 2.357872 4.143443 4.581922 21 C 5.764467 3.431505 5.731849 4.208837 1.345649 22 C 1.710372 6.014677 10.140946 5.030372 5.800725 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679275 11.131277 5.174388 6.776331 25 C 6.931904 5.057952 6.174825 4.064918 2.089888 26 C 4.687811 8.733911 12.415670 6.486571 7.792080 27 C 4.985240 8.162214 11.110554 5.013045 7.061840 28 C 6.062721 10.024853 13.530479 7.443850 8.885628 29 C 6.297772 9.529277 12.338068 6.195647 8.250240 30 C 6.763725 10.391633 13.503818 7.325944 9.099173 31 C 8.182439 11.784239 14.765683 8.563774 10.369627 32 H 2.792865 2.384937 6.102383 3.303280 4.044402 33 H 3.169922 3.894481 7.417952 2.544572 2.078349 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960945 6.900115 2.520076 5.199011 36 H 4.846372 3.915281 5.432169 3.124240 5.125777 37 H 3.965029 4.651573 7.072132 3.841155 5.918626 38 H 5.097768 4.559298 6.329191 0.973979 2.528328 39 H 6.397133 4.495186 4.500342 2.338639 3.879276 40 H 6.953927 2.578818 2.611443 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766019 5.401297 42 H 5.637912 2.992529 5.760324 4.855219 2.130686 43 H 2.443901 6.818630 11.098987 6.059852 6.589625 44 H 7.884497 6.060816 6.605061 4.668828 3.130900 45 H 4.405046 8.662624 12.625257 6.917918 7.887953 46 H 4.927942 7.580336 10.212276 4.181624 6.528692 47 H 6.755972 10.860327 14.509674 8.450716 9.721880 48 H 7.127422 10.038427 12.483569 6.420990 8.672671 6 7 8 9 10 6 N 0.000000 7 N 5.282357 0.000000 8 N 7.124571 2.269319 0.000000 9 N 7.620514 11.151006 13.294814 0.000000 10 C 3.259543 2.981922 4.402396 10.471729 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661309 2.431649 3.608397 10.608359 1.545997 13 C 4.680498 3.328901 4.134712 11.886405 1.529507 14 C 2.976526 5.407412 6.876423 10.042897 2.541841 15 C 1.301384 4.945006 6.490344 8.878688 2.539501 16 C 5.548837 4.139087 4.254086 12.994162 2.566539 17 C 5.484104 3.630463 4.466750 12.256802 2.548544 18 C 1.377974 6.117380 7.906025 6.863425 4.428346 19 C 6.873089 5.025306 4.696939 14.280697 3.858752 20 C 6.819285 4.602806 4.891214 13.600062 3.841609 21 C 6.177043 2.211264 1.325373 12.734080 3.512919 22 C 2.318871 6.444844 7.936771 7.764972 4.747958 23 C 7.395704 5.194954 4.979764 14.531222 4.325179 24 C 2.452685 6.938170 8.890299 5.399669 5.567449 25 C 6.593932 1.327924 1.355642 12.343116 4.069017 26 C 3.742656 7.995557 9.862965 4.835583 6.807061 27 C 2.837453 6.983333 9.106198 4.835968 5.722199 28 C 4.879075 8.940567 10.899058 3.515384 7.935305 29 C 4.221949 8.043985 10.216559 3.514522 7.022651 30 C 5.079089 8.969876 11.069541 2.592846 8.037531 31 C 6.469238 10.143244 12.273223 1.169490 9.363324 32 H 3.324359 4.945862 5.916966 10.938200 2.137571 33 H 3.112236 2.718744 4.223332 9.656500 2.161813 34 H 4.066580 3.309069 3.924192 11.200961 2.202359 35 H 2.752060 5.345877 7.080546 9.272760 2.816374 36 H 4.023631 5.499819 6.754235 11.014899 2.759746 37 H 3.183571 6.416963 7.837750 10.016560 3.494626 38 H 3.848403 2.036544 4.123306 9.901455 1.933710 39 H 5.242441 3.559115 4.831463 11.546909 2.716140 40 H 7.614854 5.836197 5.196410 15.126032 4.720003 41 H 7.550353 5.200612 5.515591 13.995633 4.713463 42 H 6.480333 3.238616 2.156081 13.286141 3.897749 43 H 3.361928 7.264608 8.658303 7.724210 5.755657 44 H 7.321727 2.102269 2.148518 12.603787 4.910089 45 H 4.100910 8.245146 9.945274 5.638849 7.038430 46 H 2.461048 6.383039 8.545060 5.654548 5.008133 47 H 5.844814 9.812777 11.704404 3.497487 8.886344 48 H 4.853834 8.324311 10.556851 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501460 2.900334 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821142 4.502908 17 C 3.561665 3.647759 1.396625 3.591182 4.895317 18 C 3.667856 4.465135 5.896802 4.266640 2.218643 19 C 4.455976 4.380382 2.452260 4.841789 5.842315 20 C 4.741350 4.805389 2.441105 4.652798 6.155513 21 C 4.798631 2.532086 3.406111 5.983013 5.410047 22 C 3.907408 4.485171 6.150278 4.791929 2.435334 23 C 5.077811 5.074136 2.795742 5.164343 6.528273 24 C 4.932429 5.641411 7.049971 5.295437 3.580018 25 C 5.598196 3.472833 4.017854 6.504804 6.180393 26 C 6.160018 6.687641 8.310161 6.611693 4.721863 27 C 5.227046 6.045795 7.131983 5.283653 4.131765 28 C 7.355670 7.865535 9.434805 7.672025 5.972255 29 C 6.590749 7.325675 8.410756 6.556569 5.515998 30 C 7.549328 8.154410 9.488153 7.656205 6.312976 31 C 8.920764 9.492369 10.793642 8.952377 7.719245 32 H 1.095862 2.801148 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186516 2.642751 34 H 2.733432 1.090664 2.894043 4.204477 3.055640 35 H 2.162049 4.182767 3.502186 1.090986 2.748528 36 H 2.167796 4.228200 2.671659 1.092983 3.441524 37 H 2.163282 4.700648 3.999813 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893886 2.131671 3.593999 4.909473 40 H 5.173022 5.056529 3.427959 5.629168 6.493660 41 H 5.621536 5.718177 3.426278 5.354410 7.007204 42 H 4.941369 2.866120 3.708870 6.203378 5.552243 43 H 4.942717 5.336945 7.144159 5.843054 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034381 45 H 6.337549 6.752526 8.532580 6.954182 4.842847 46 H 4.582163 5.547613 6.332907 4.472198 3.733362 47 H 8.292694 8.715603 10.397210 8.667875 6.866072 48 H 7.060872 7.837439 8.700667 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656554 6.785490 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757825 1.391143 8.125638 2.427380 0.000000 21 C 3.402131 4.127123 6.924970 4.114126 4.741284 22 C 6.649443 7.239774 1.376703 8.010793 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941634 7.779524 1.463879 9.287645 9.147622 25 C 4.567216 4.128238 7.414611 5.156638 4.759712 26 C 9.123940 9.107438 2.503358 10.490179 10.477685 27 C 8.196527 7.623511 2.482287 9.483032 8.981761 28 C 10.336044 10.121246 3.772444 11.691497 11.500140 29 C 9.523872 8.803098 3.759309 10.793020 10.149140 30 C 10.524805 9.993367 4.270600 11.838381 11.359642 31 C 11.873928 11.218379 5.693944 13.172070 12.572910 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699610 5.457699 5.719011 34 H 2.952236 4.199341 4.726889 4.237147 5.201588 35 H 4.537991 3.777439 4.084468 5.554292 4.932951 36 H 3.347808 2.966995 5.334127 4.131385 3.813411 37 H 4.555315 4.597671 4.284891 5.519709 5.550999 38 H 3.973710 2.853335 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148372 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308061 4.620578 7.161973 3.951119 5.121115 43 H 7.562601 8.271626 2.221464 8.915804 9.539926 44 H 5.448549 4.657880 8.147886 5.913409 5.173084 45 H 9.206931 9.459391 2.733616 10.582662 10.810461 46 H 7.470059 6.706895 2.674743 8.704361 8.043634 47 H 11.248068 11.131791 4.647522 12.615406 12.512360 48 H 9.895628 8.926784 4.628929 11.105510 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830747 0.000000 23 C 4.712842 8.830751 0.000000 24 C 8.028487 2.531810 9.800409 0.000000 25 C 2.088018 7.664154 5.218716 8.241954 0.000000 26 C 8.987516 3.009875 11.079728 1.404596 9.261165 27 C 8.382427 3.777856 9.803273 1.404065 8.287757 28 C 10.113054 4.392573 12.197016 2.426397 10.192295 29 C 9.577453 4.954255 11.044864 2.426744 9.312712 30 C 10.389903 5.209895 12.190079 2.806824 10.223390 31 C 11.663686 6.608817 13.463967 4.230180 11.362733 32 H 4.769406 4.220695 4.865209 5.680620 5.927802 33 H 3.261398 3.777078 6.106433 4.772437 3.893303 34 H 2.650050 4.435217 5.188767 6.037588 4.135317 35 H 6.311293 4.899356 5.688808 4.866763 6.504447 36 H 5.949564 5.809697 4.298588 6.363690 6.447183 37 H 6.865290 4.714222 5.933423 5.295521 7.529823 38 H 3.739955 5.586808 5.063452 5.680929 3.226358 39 H 4.611133 7.203521 3.373345 7.386069 4.187609 40 H 4.581815 8.530251 2.162902 10.014642 5.867470 41 H 5.565297 9.384209 2.144957 9.807368 5.254102 42 H 1.081383 6.873572 4.810227 8.374191 3.149091 43 H 7.545243 1.080708 9.798920 2.938023 8.440648 44 H 3.132582 8.506065 5.763955 8.849570 1.081013 45 H 8.994416 2.702596 11.292865 2.164341 9.474754 46 H 7.864545 4.051346 8.925975 2.148186 7.686445 47 H 10.907916 5.048939 13.172288 3.409714 11.036790 48 H 10.014497 5.899607 11.226343 3.410425 9.560135 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747267 5.236954 6.895107 6.474618 7.219561 34 H 6.980636 6.633676 8.245480 7.953399 8.685372 35 H 6.244791 4.596369 7.173096 5.787498 6.985135 36 H 7.692341 6.284746 8.739639 7.524227 8.673952 37 H 6.527716 5.374631 7.590556 6.620329 7.638495 38 H 6.927985 5.495885 7.831757 6.592444 7.692281 39 H 8.742111 7.057001 9.650027 8.146783 9.392430 40 H 11.161099 10.312260 12.409103 11.648397 12.641516 41 H 11.164503 9.507710 12.112982 10.597554 11.862538 42 H 9.276519 8.867817 10.477190 10.116253 10.869282 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867950 8.764439 10.700666 9.687613 10.624603 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545939 3.311437 0.000000 34 H 10.061435 2.564593 1.776587 0.000000 35 H 8.218726 3.060422 4.287587 4.715481 0.000000 36 H 9.943748 2.496138 4.740886 4.513052 1.773174 37 H 8.929341 2.486968 4.912009 4.842230 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465310 39 H 10.550898 4.311898 4.500806 4.652688 3.455692 40 H 14.000617 4.536960 6.138541 4.707789 6.437469 41 H 13.013019 5.810847 6.567361 6.204317 5.485123 42 H 12.187025 4.674180 3.656002 2.544584 6.692941 43 H 6.607763 5.156996 4.584945 5.190093 5.964491 44 H 11.681370 6.870148 4.781387 5.187322 7.118429 45 H 4.579977 6.829743 5.822047 6.887355 6.744358 46 H 4.593724 5.575011 4.866908 6.222513 3.671441 47 H 2.674471 8.946557 7.720724 9.031964 8.214238 48 H 2.673212 8.048979 7.046041 8.555321 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805277 0.000000 39 H 3.119271 4.649122 2.380489 0.000000 40 H 4.944861 6.183325 5.997489 4.953117 0.000000 41 H 4.480566 6.246507 4.717251 2.499215 4.300357 42 H 6.157311 6.977075 4.550392 5.269134 4.181269 43 H 6.856008 5.696108 6.559568 8.254974 9.369636 44 H 7.140045 8.291946 3.748266 4.555942 6.652980 45 H 8.034729 6.818870 7.355848 9.205079 11.167747 46 H 5.409717 4.672022 4.714834 6.089714 9.581675 47 H 9.745071 8.545813 8.813013 10.686410 13.296516 48 H 7.740583 6.970197 6.780477 8.170886 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034409 0.000000 43 H 10.423556 7.522595 0.000000 44 H 5.465125 4.165545 9.284434 0.000000 45 H 11.571692 9.171297 2.215357 10.154933 0.000000 46 H 8.520419 8.398583 4.799545 8.139923 4.297837 47 H 13.147960 11.231716 4.669500 11.549606 2.454409 48 H 10.575666 10.629221 6.335631 9.837463 4.959396 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977511797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 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 -0.000000167 -0.000004363 -0.000002019 2 9 -0.000000213 -0.000003038 -0.000001916 3 9 0.000000124 0.000001948 -0.000002463 4 8 0.000000096 0.000001746 0.000000677 5 7 -0.000000195 -0.000001874 0.000003156 6 7 0.000000011 -0.000000360 -0.000001234 7 7 -0.000000122 0.000000415 0.000004258 8 7 -0.000000211 -0.000001823 0.000004726 9 7 0.000000115 0.000003286 0.000002453 10 6 -0.000000117 -0.000000059 -0.000000284 11 6 -0.000000040 -0.000000416 -0.000002367 12 6 -0.000000176 -0.000002045 0.000001231 13 6 -0.000000016 0.000000586 -0.000001049 14 6 0.000000276 0.000001471 -0.000003800 15 6 -0.000000067 -0.000001160 -0.000001925 16 6 0.000000199 -0.000000877 -0.000001955 17 6 0.000000366 0.000002583 -0.000000325 18 6 -0.000000130 -0.000001646 -0.000000747 19 6 -0.000000015 -0.000000599 -0.000002146 20 6 0.000000475 0.000003156 -0.000001134 21 6 -0.000000459 -0.000002185 0.000003587 22 6 -0.000000320 -0.000003475 -0.000001191 23 6 0.000000262 0.000001518 -0.000001957 24 6 -0.000000079 -0.000000539 -0.000000171 25 6 -0.000000451 0.000000176 0.000005769 26 6 -0.000000126 -0.000001721 0.000000292 27 6 0.000000094 0.000001729 0.000000085 28 6 -0.000000125 -0.000000785 0.000001049 29 6 0.000000073 0.000002704 0.000000704 30 6 0.000000013 0.000001452 0.000001268 31 6 0.000000526 0.000002581 0.000001691 32 1 0.000000001 -0.000001751 -0.000003198 33 1 -0.000000240 -0.000001931 0.000001981 34 1 -0.000000341 -0.000003362 0.000000529 35 1 0.000000372 0.000002738 -0.000002996 36 1 0.000000411 0.000002101 -0.000004179 37 1 0.000000321 0.000001045 -0.000005302 38 1 0.000000083 0.000001976 0.000002150 39 1 0.000000321 0.000003839 0.000000081 40 1 -0.000000079 -0.000001826 -0.000002868 41 1 0.000000439 0.000004721 -0.000000883 42 1 -0.000000458 -0.000004074 0.000002662 43 1 -0.000000443 -0.000004947 -0.000001096 44 1 -0.000000128 0.000001134 0.000006818 45 1 -0.000000319 -0.000003453 0.000000053 46 1 0.000000265 0.000002672 -0.000000183 47 1 -0.000000189 -0.000001715 0.000001222 48 1 0.000000381 0.000004448 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006818 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000060 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 1.91D-11 DEPred=-3.44D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00316 0.00491 0.00535 Eigenvalues --- 0.00724 0.00989 0.01315 0.01405 0.01541 Eigenvalues --- 0.01625 0.01805 0.01907 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02151 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02263 0.02273 0.02352 Eigenvalues --- 0.02437 0.02462 0.02645 0.02833 0.03878 Eigenvalues --- 0.04144 0.04953 0.05138 0.05380 0.05629 Eigenvalues --- 0.05637 0.05677 0.05937 0.06383 0.06845 Eigenvalues --- 0.07679 0.07815 0.08345 0.09263 0.12748 Eigenvalues --- 0.14503 0.15347 0.15858 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16019 0.16052 0.16140 0.16371 0.17317 Eigenvalues --- 0.17690 0.19067 0.19415 0.20915 0.22000 Eigenvalues --- 0.22492 0.22832 0.23149 0.23502 0.23883 Eigenvalues --- 0.24026 0.24450 0.24602 0.24898 0.24984 Eigenvalues --- 0.25063 0.25355 0.25849 0.26230 0.26999 Eigenvalues --- 0.27354 0.28306 0.29269 0.30014 0.30857 Eigenvalues --- 0.32232 0.32890 0.33518 0.33926 0.34321 Eigenvalues --- 0.34468 0.34538 0.34576 0.34870 0.35246 Eigenvalues --- 0.35317 0.35375 0.35400 0.35537 0.35562 Eigenvalues --- 0.35643 0.35738 0.35885 0.35973 0.36419 Eigenvalues --- 0.36842 0.40909 0.41490 0.41992 0.42273 Eigenvalues --- 0.42736 0.43200 0.44998 0.45257 0.45938 Eigenvalues --- 0.46181 0.46690 0.46969 0.47226 0.47440 Eigenvalues --- 0.47924 0.48215 0.48939 0.50268 0.51227 Eigenvalues --- 0.52173 0.53015 0.54593 0.55246 0.59001 Eigenvalues --- 0.62911 0.64685 1.22029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.74000303D-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= 1.41700012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 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0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 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 0.000007 0.000004 NO Predicted change in Energy=-4.064128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456003 2.590358 2 9 0 -3.561556 -1.046822 1.719229 3 9 0 -6.947962 -0.992620 -1.521393 4 8 0 -0.807811 0.398148 -1.194915 5 7 0 -2.256763 1.996808 0.866899 6 7 0 1.600790 -1.023312 0.196125 7 7 0 -2.030648 2.790690 -0.215346 8 7 0 -3.938269 3.410149 0.846284 9 7 0 8.794284 0.587418 -1.735568 10 6 0 -1.523848 -0.145815 -0.105968 11 6 0 -0.842236 -1.501019 0.250456 12 6 0 -1.428042 0.829450 1.089769 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760049 -2.410793 -0.970515 15 6 0 0.517352 -1.309156 0.857984 16 6 0 -3.939318 -0.824013 0.435023 17 6 0 -3.439403 -0.163294 -1.786866 18 6 0 2.690198 -0.895050 1.030122 19 6 0 -5.271887 -1.034816 0.121721 20 6 0 -4.766103 -0.362166 -2.155097 21 6 0 -3.399935 2.371781 1.469664 22 6 0 2.418162 -1.093337 2.365033 23 6 0 -5.660593 -0.795967 -1.188474 24 6 0 3.998429 -0.576513 0.455660 25 6 0 -3.068441 3.618055 -0.172509 26 6 0 5.138315 -0.426535 1.262541 27 6 0 4.131929 -0.414767 -0.932654 28 6 0 6.369649 -0.127737 0.707304 29 6 0 5.358910 -0.115972 -1.500377 30 6 0 6.490981 0.030041 -0.683438 31 6 0 7.755489 0.336303 -1.260643 32 1 0 -1.480911 -1.969992 1.007472 33 1 0 -0.388112 1.150030 1.199532 34 1 0 -1.755023 0.369029 2.022852 35 1 0 -0.120090 -1.965633 -1.733756 36 1 0 -1.752158 -2.572911 -1.399522 37 1 0 -0.343170 -3.381840 -0.694657 38 1 0 -1.067678 1.334293 -1.263735 39 1 0 -2.718111 0.171287 -2.524768 40 1 0 -5.976005 -1.369979 0.872878 41 1 0 -5.106240 -0.186498 -3.168898 42 1 0 -3.783533 1.870533 2.347726 43 1 0 3.092348 -1.056908 3.208878 44 1 0 -3.189157 4.403554 -0.905317 45 1 0 5.064206 -0.543967 2.339123 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242961 -0.014508 1.340711 48 1 0 5.450961 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497809 4.261842 6.304148 0.000000 5 N 4.899467 3.419450 6.053757 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944873 7 N 5.805594 4.562100 6.340282 2.859920 1.361114 8 N 6.986644 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933412 15.822790 9.619165 11.440491 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116258 6.372202 2.818295 5.004317 15 C 1.755707 4.177087 7.841718 2.980829 4.315691 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291450 9.970651 4.342720 5.732531 19 C 6.532888 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431508 5.731850 4.208838 1.345650 22 C 1.710372 6.014670 10.140944 5.030374 5.800717 23 C 7.480918 3.594943 1.344183 4.997544 4.859034 24 C 3.975589 7.679270 11.131279 5.174389 6.776321 25 C 6.931905 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733904 12.415669 6.486571 7.792066 27 C 4.985240 8.162212 11.110559 5.013047 7.061832 28 C 6.062721 10.024846 13.530479 7.443851 8.885614 29 C 6.297772 9.529274 12.338073 6.195649 8.250230 30 C 6.763725 10.391628 13.503821 7.325945 9.099161 31 C 8.182439 11.784235 14.765687 8.563775 10.369614 32 H 2.792864 2.384937 6.102382 3.303280 4.044404 33 H 3.169925 3.894482 7.417952 2.544573 2.078348 34 H 3.160365 2.315251 6.432914 3.354413 2.058552 35 H 4.442483 4.960948 6.900123 2.520074 5.199011 36 H 4.846371 3.915288 5.432177 3.124236 5.125780 37 H 3.965027 4.651576 7.072138 3.841153 5.918627 38 H 5.097773 4.559299 6.329190 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338637 3.879275 40 H 6.953922 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637911 2.992532 5.760325 4.855219 2.130686 43 H 2.443901 6.818622 11.098984 6.059854 6.589616 44 H 7.884499 6.060819 6.605064 4.668828 3.130900 45 H 4.405046 8.662616 12.625255 6.917918 7.887938 46 H 4.927941 7.580335 10.212283 4.181627 6.528688 47 H 6.755972 10.860319 14.509674 8.450716 9.721864 48 H 7.127422 10.038426 12.483576 6.420991 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150992 13.294798 0.000000 10 C 3.259543 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661304 2.431650 3.608397 10.608348 1.545998 13 C 4.680499 3.328904 4.134711 11.886406 1.529507 14 C 2.976527 5.407414 6.876424 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539500 16 C 5.548836 4.139091 4.254087 12.994161 2.566539 17 C 5.484107 3.630466 4.466748 12.256806 2.548544 18 C 1.377974 6.117374 7.906018 6.863426 4.428345 19 C 6.873089 5.025310 4.696939 14.280698 3.858752 20 C 6.819288 4.602809 4.891212 13.600066 3.841609 21 C 6.177038 2.211264 1.325373 12.734066 3.512920 22 C 2.318871 6.444838 7.936762 7.764973 4.747956 23 C 7.395706 5.194958 4.979764 14.531226 4.325179 24 C 2.452685 6.938161 8.890289 5.399670 5.567447 25 C 6.593928 1.327924 1.355642 12.343101 4.069018 26 C 3.742656 7.995544 9.862950 4.835584 6.807058 27 C 2.837453 6.983326 9.106190 4.835969 5.722199 28 C 4.879075 8.940553 10.899042 3.515384 7.935302 29 C 4.221949 8.043976 10.216549 3.514522 7.022650 30 C 5.079090 8.969863 11.069527 2.592847 8.037529 31 C 6.469239 10.143231 12.273209 1.169490 9.363322 32 H 3.324359 4.945865 5.916967 10.938201 2.137572 33 H 3.112229 2.718744 4.223332 9.656487 2.161814 34 H 4.066574 3.309070 3.924192 11.200950 2.202359 35 H 2.752060 5.345878 7.080546 9.272763 2.816375 36 H 4.023631 5.499822 6.754238 11.014901 2.759747 37 H 3.183571 6.416965 7.837751 10.016565 3.494626 38 H 3.848404 2.036546 4.123305 9.901452 1.933710 39 H 5.242445 3.559116 4.831459 11.546915 2.716139 40 H 7.614853 5.836201 5.196412 15.126031 4.720003 41 H 7.550357 5.200614 5.515588 13.995640 4.713463 42 H 6.480328 3.238616 2.156081 13.286126 3.897750 43 H 3.361928 7.264600 8.658293 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603771 4.910089 45 H 4.100910 8.245132 9.945258 5.638850 7.038426 46 H 2.461048 6.383036 8.545056 5.654549 5.008134 47 H 5.844814 9.812760 11.704385 3.497487 8.886341 48 H 4.853834 8.324304 10.556843 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821147 4.502907 17 C 3.561666 3.647759 1.396625 3.591187 4.895318 18 C 3.667856 4.465128 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841795 5.842314 20 C 4.741351 4.805389 2.441105 4.652803 6.155513 21 C 4.798632 2.532087 3.406113 5.983016 5.410045 22 C 3.907408 4.485164 6.150275 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164349 6.528273 24 C 4.932430 5.641402 7.049970 5.295439 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687630 8.310159 6.611695 4.721863 27 C 5.227046 6.045788 7.131984 5.283654 4.131765 28 C 7.355671 7.865524 9.434803 7.672027 5.972255 29 C 6.590749 7.325667 8.410758 6.556570 5.515998 30 C 7.549329 8.154400 9.488153 7.656207 6.312976 31 C 8.920765 9.492359 10.793643 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894043 4.204478 3.055636 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671664 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743979 3.893884 2.131671 3.594002 4.909475 40 H 5.173023 5.056530 3.427959 5.629173 6.493659 41 H 5.621537 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866120 3.708870 6.203381 5.552240 43 H 4.942717 5.336937 7.144156 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752514 8.532577 6.954185 4.842847 46 H 4.582163 5.547608 6.332910 4.472198 3.733362 47 H 8.292694 8.715591 10.397208 8.667878 6.866072 48 H 7.060873 7.837432 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127123 6.924962 4.114129 4.741284 22 C 6.649438 7.239773 1.376703 8.010788 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287644 9.147624 25 C 4.567219 4.128239 7.414605 5.156642 4.759713 26 C 9.123936 9.107438 2.503358 10.490176 10.477686 27 C 8.196527 7.623515 2.482287 9.483034 8.981766 28 C 10.336040 10.121247 3.772444 11.691495 11.500142 29 C 9.523872 8.803103 3.759310 10.793022 10.149146 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218383 5.693945 13.172070 12.572915 32 H 2.772135 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699601 5.457699 5.719010 34 H 2.952236 4.199340 4.726881 4.237147 5.201588 35 H 4.537995 3.777445 4.084469 5.554299 4.932958 36 H 3.347815 2.966999 5.334128 4.131393 3.813417 37 H 4.555319 4.597675 4.284893 5.519714 5.551004 38 H 3.973710 2.853333 4.934915 5.020711 4.165435 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308063 4.620577 7.161964 3.951120 5.121114 43 H 7.562595 8.271625 2.221464 8.915798 9.539924 44 H 5.448551 4.657881 8.147880 5.913413 5.173085 45 H 9.206925 9.459390 2.733616 10.582657 10.810460 46 H 7.470061 6.706901 2.674743 8.704365 8.043641 47 H 11.248063 11.131791 4.647522 12.615403 12.512360 48 H 9.895630 8.926790 4.628929 11.105513 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830738 0.000000 23 C 4.712844 8.830748 0.000000 24 C 8.028476 2.531810 9.800410 0.000000 25 C 2.088018 7.664147 5.218719 8.241944 0.000000 26 C 8.987501 3.009875 11.079728 1.404596 9.261151 27 C 8.382419 3.777856 9.803277 1.404065 8.287750 28 C 10.113038 4.392573 12.197016 2.426397 10.192280 29 C 9.577443 4.954255 11.044868 2.426744 9.312702 30 C 10.389889 5.209895 12.190081 2.806824 10.223377 31 C 11.663671 6.608817 13.463970 4.230180 11.362719 32 H 4.769409 4.220695 4.865208 5.680620 5.927805 33 H 3.261399 3.777071 6.106433 4.772425 3.893303 34 H 2.650050 4.435208 5.188767 6.037579 4.135317 35 H 6.311294 4.899356 5.688816 4.866764 6.504447 36 H 5.949569 5.809698 4.298596 6.363691 6.447187 37 H 6.865293 4.714224 5.933428 5.295524 7.529825 38 H 3.739955 5.586808 5.063451 5.680928 3.226358 39 H 4.611132 7.203522 3.373345 7.386073 4.187608 40 H 4.581818 8.530246 2.162902 10.014639 5.867474 41 H 5.565297 9.384209 2.144957 9.807372 5.254103 42 H 1.081383 6.873561 4.810227 8.374180 3.149091 43 H 7.545231 1.080707 9.798917 2.938022 8.440639 44 H 3.132581 8.506059 5.763957 8.849561 1.081013 45 H 8.994400 2.702596 11.292863 2.164341 9.474738 46 H 7.864541 4.051346 8.925980 2.148186 7.686443 47 H 10.907898 5.048940 13.172287 3.409714 11.036773 48 H 10.014489 5.899607 11.226349 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747254 5.236944 6.895093 6.474607 7.219548 34 H 6.980623 6.633669 8.245467 7.953390 8.685361 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739642 7.524228 8.673954 37 H 6.527720 5.374633 7.590561 6.620332 7.638499 38 H 6.927983 5.495884 7.831753 6.592443 7.692278 39 H 8.742113 7.057006 9.650030 8.146788 9.392434 40 H 11.161095 10.312260 12.409099 11.648398 12.641515 41 H 11.164506 9.507716 12.112986 10.597561 11.862543 42 H 9.276504 8.867809 10.477174 10.116242 10.869269 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867936 8.764432 10.700650 9.687603 10.624590 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545926 3.311439 0.000000 34 H 10.061424 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287583 4.715481 0.000000 36 H 9.943751 2.496138 4.740885 4.513055 1.773174 37 H 8.929345 2.486968 4.912007 4.842231 1.770630 38 H 8.879430 4.030811 2.561922 3.493684 3.465308 39 H 10.550903 4.311897 4.500804 4.652686 3.455697 40 H 14.000616 4.536960 6.138541 4.707789 6.437475 41 H 13.013026 5.810846 6.567360 6.204316 5.485130 42 H 12.187010 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584938 5.190083 5.964492 44 H 11.681355 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822033 6.887341 6.744360 46 H 4.593725 5.575011 4.866900 6.222508 3.671441 47 H 2.674471 8.946558 7.720710 9.031950 8.214240 48 H 2.673213 8.048979 7.046031 8.555313 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119273 4.649124 2.380487 0.000000 40 H 4.944869 6.183331 5.997489 4.953117 0.000000 41 H 4.480572 6.246512 4.717249 2.499215 4.300357 42 H 6.157317 6.977078 4.550392 5.269132 4.181271 43 H 6.856009 5.696111 6.559568 8.254974 9.369629 44 H 7.140047 8.291947 3.748266 4.555941 6.652984 45 H 8.034731 6.818875 7.355845 9.205079 11.167740 46 H 5.409717 4.672021 4.714836 6.089722 9.581677 47 H 9.745074 8.545819 8.813009 10.686412 13.296512 48 H 7.740583 6.970199 6.780476 8.170893 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522582 0.000000 44 H 5.465125 4.165545 9.284426 0.000000 45 H 11.571692 9.171280 2.215357 10.154918 0.000000 46 H 8.520427 8.398579 4.799545 8.139921 4.297837 47 H 13.147963 11.231697 4.669500 11.549589 2.454409 48 H 10.575675 10.629213 6.335631 9.837455 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977943253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000348 -0.000003879 -0.000001978 2 9 -0.000000200 -0.000003024 -0.000002026 3 9 0.000000169 0.000001938 -0.000002460 4 8 0.000000236 0.000001839 0.000000722 5 7 -0.000000152 -0.000001651 0.000003376 6 7 0.000000049 -0.000000126 -0.000001240 7 7 -0.000000072 0.000000279 0.000003953 8 7 0.000000099 -0.000001641 0.000005091 9 7 0.000000206 0.000003314 0.000002415 10 6 -0.000000123 0.000000018 -0.000000298 11 6 0.000000071 -0.000000530 -0.000002378 12 6 -0.000000088 -0.000001965 0.000001267 13 6 0.000000029 0.000000566 -0.000000912 14 6 0.000000258 0.000001506 -0.000003802 15 6 0.000000003 -0.000001580 -0.000001846 16 6 0.000000107 -0.000000938 -0.000001755 17 6 0.000000309 0.000002587 -0.000000494 18 6 -0.000000105 -0.000001382 -0.000000808 19 6 0.000000013 -0.000000594 -0.000002153 20 6 0.000000379 0.000003146 -0.000001148 21 6 -0.000000874 -0.000002480 0.000003268 22 6 -0.000000272 -0.000003889 -0.000001288 23 6 0.000000285 0.000001556 -0.000001967 24 6 -0.000000046 -0.000000486 -0.000000135 25 6 -0.000000579 0.000000003 0.000005761 26 6 -0.000000190 -0.000001733 0.000000220 27 6 0.000000162 0.000001712 0.000000154 28 6 -0.000000133 -0.000000761 0.000000960 29 6 0.000000206 0.000002705 0.000000749 30 6 0.000000056 0.000001471 0.000001182 31 6 0.000000197 0.000002493 0.000001834 32 1 -0.000000037 -0.000001739 -0.000003192 33 1 -0.000000217 -0.000001952 0.000001978 34 1 -0.000000353 -0.000003397 0.000000550 35 1 0.000000363 0.000002736 -0.000002977 36 1 0.000000346 0.000002102 -0.000004211 37 1 0.000000304 0.000001066 -0.000005284 38 1 0.000000081 0.000001951 0.000002194 39 1 0.000000311 0.000003828 0.000000051 40 1 -0.000000065 -0.000001817 -0.000002887 41 1 0.000000449 0.000004719 -0.000000860 42 1 -0.000000435 -0.000004073 0.000002615 43 1 -0.000000417 -0.000005016 -0.000001080 44 1 -0.000000099 0.000001175 0.000006785 45 1 -0.000000314 -0.000003466 0.000000038 46 1 0.000000250 0.000002681 -0.000000193 47 1 -0.000000195 -0.000001720 0.000001211 48 1 0.000000377 0.000004448 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000048 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -5.32D-11 DEPred=-4.06D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00311 0.00492 0.00533 Eigenvalues --- 0.00728 0.00990 0.01315 0.01404 0.01542 Eigenvalues --- 0.01625 0.01805 0.01910 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02151 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02263 0.02273 0.02352 Eigenvalues --- 0.02436 0.02463 0.02686 0.02829 0.03880 Eigenvalues --- 0.04154 0.04953 0.05142 0.05388 0.05628 Eigenvalues --- 0.05641 0.05678 0.05939 0.06388 0.06826 Eigenvalues --- 0.07694 0.07810 0.08344 0.09257 0.12742 Eigenvalues --- 0.14521 0.15339 0.15812 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16020 0.16053 0.16140 0.16373 0.17354 Eigenvalues --- 0.17679 0.19060 0.19385 0.20930 0.21996 Eigenvalues --- 0.22491 0.22819 0.23174 0.23500 0.23873 Eigenvalues --- 0.24020 0.24460 0.24600 0.24903 0.24984 Eigenvalues --- 0.25066 0.25356 0.25857 0.26229 0.27001 Eigenvalues --- 0.27362 0.28307 0.29310 0.30045 0.30838 Eigenvalues --- 0.32239 0.32900 0.33534 0.33911 0.34327 Eigenvalues --- 0.34472 0.34538 0.34577 0.34873 0.35248 Eigenvalues --- 0.35319 0.35376 0.35399 0.35536 0.35562 Eigenvalues --- 0.35640 0.35737 0.35886 0.35970 0.36418 Eigenvalues --- 0.36866 0.40897 0.41490 0.42005 0.42279 Eigenvalues --- 0.42673 0.43239 0.45005 0.45228 0.45984 Eigenvalues --- 0.46169 0.46692 0.46975 0.47242 0.47457 Eigenvalues --- 0.47946 0.48243 0.48975 0.50327 0.51314 Eigenvalues --- 0.52199 0.53038 0.54614 0.55246 0.58930 Eigenvalues --- 0.62888 0.64567 1.22040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.15990891D-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= 1.41866197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.829571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455995 2.590361 2 9 0 -3.561559 -1.046822 1.719227 3 9 0 -6.947958 -0.992623 -1.521402 4 8 0 -0.807808 0.398152 -1.194910 5 7 0 -2.256768 1.996808 0.866901 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030653 2.790690 -0.215344 8 7 0 -3.938275 3.410148 0.846286 9 7 0 8.794284 0.587412 -1.735575 10 6 0 -1.523847 -0.145813 -0.105965 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970511 15 6 0 0.517353 -1.309153 0.857987 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439399 -0.163294 -1.786867 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271886 -1.034817 0.121716 20 6 0 -4.766098 -0.362168 -2.155101 21 6 0 -3.399942 2.371778 1.469664 22 6 0 2.418165 -1.093336 2.365034 23 6 0 -5.660589 -0.795969 -1.188480 24 6 0 3.998431 -0.576512 0.455659 25 6 0 -3.068447 3.618054 -0.172507 26 6 0 5.138318 -0.426537 1.262539 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369651 -0.127741 0.707300 29 6 0 5.358909 -0.115973 -1.500380 30 6 0 6.490981 0.030037 -0.683442 31 6 0 7.755490 0.336298 -1.260648 32 1 0 -1.480910 -1.969989 1.007476 33 1 0 -0.388116 1.150033 1.199538 34 1 0 -1.755027 0.369030 2.022856 35 1 0 -0.120090 -1.965632 -1.733752 36 1 0 -1.752159 -2.572909 -1.399517 37 1 0 -0.343171 -3.381838 -0.694653 38 1 0 -1.067677 1.334297 -1.263728 39 1 0 -2.718106 0.171287 -2.524768 40 1 0 -5.976006 -1.369981 0.872872 41 1 0 -5.106233 -0.186500 -3.168903 42 1 0 -3.783541 1.870530 2.347725 43 1 0 3.092352 -1.056909 3.208878 44 1 0 -3.189162 4.403554 -0.905314 45 1 0 5.064209 -0.543969 2.339121 46 1 0 3.253681 -0.528097 -1.558716 47 1 0 7.242964 -0.014514 1.340707 48 1 0 5.450959 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497805 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123600 4.944876 7 N 5.805591 4.562097 6.340278 2.859919 1.361114 8 N 6.986642 4.557249 5.835112 4.799835 2.196684 9 N 9.349212 12.933415 15.822786 9.619163 11.440499 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503008 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372197 2.818297 5.004316 15 C 1.755707 4.177090 7.841719 2.980826 4.315693 16 C 5.210252 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291454 9.970651 4.342717 5.732535 19 C 6.532891 2.340386 2.347516 4.869795 4.340160 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431505 5.731849 4.208838 1.345650 22 C 1.710372 6.014676 10.140946 5.030371 5.800723 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679273 11.131278 5.174386 6.776327 25 C 6.931903 5.057953 6.174826 4.064919 2.089888 26 C 4.687811 8.733909 12.415669 6.486569 7.792074 27 C 4.985240 8.162214 11.110555 5.013044 7.061837 28 C 6.062721 10.024851 13.530478 7.443848 8.885622 29 C 6.297772 9.529276 12.338069 6.195646 8.250236 30 C 6.763725 10.391632 13.503818 7.325942 9.099168 31 C 8.182439 11.784238 14.765683 8.563773 10.369622 32 H 2.792865 2.384938 6.102383 3.303280 4.044402 33 H 3.169921 3.894481 7.417952 2.544572 2.078349 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960946 6.900117 2.520076 5.199011 36 H 4.846372 3.915283 5.432171 3.124239 5.125778 37 H 3.965029 4.651574 7.072134 3.841155 5.918626 38 H 5.097767 4.559298 6.329191 0.973979 2.528328 39 H 6.397133 4.495186 4.500342 2.338638 3.879276 40 H 6.953926 2.578818 2.611444 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766018 5.401297 42 H 5.637911 2.992529 5.760324 4.855219 2.130686 43 H 2.443901 6.818629 11.098987 6.059851 6.589623 44 H 7.884496 6.060817 6.605062 4.668828 3.130900 45 H 4.405046 8.662621 12.625256 6.917915 7.887946 46 H 4.927941 7.580335 10.212277 4.181624 6.528691 47 H 6.755973 10.860325 14.509673 8.450714 9.721872 48 H 7.127422 10.038427 12.483570 6.420989 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151000 13.294807 0.000000 10 C 3.259543 2.981923 4.402397 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545998 13 C 4.680498 3.328902 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876424 10.042899 2.541841 15 C 1.301384 4.945006 6.490344 8.878688 2.539500 16 C 5.548837 4.139088 4.254087 12.994161 2.566538 17 C 5.484104 3.630464 4.466750 12.256801 2.548544 18 C 1.377974 6.117377 7.906022 6.863426 4.428345 19 C 6.873089 5.025306 4.696939 14.280697 3.858752 20 C 6.819285 4.602806 4.891215 13.600061 3.841609 21 C 6.177041 2.211265 1.325373 12.734075 3.512920 22 C 2.318871 6.444842 7.936768 7.764973 4.747957 23 C 7.395705 5.194954 4.979765 14.531222 4.325179 24 C 2.452685 6.938166 8.890295 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995550 9.862958 4.835584 6.807059 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940560 10.899051 3.515384 7.935303 29 C 4.221949 8.043982 10.216555 3.514522 7.022651 30 C 5.079089 8.969870 11.069535 2.592847 8.037530 31 C 6.469239 10.143239 12.273217 1.169490 9.363323 32 H 3.324359 4.945863 5.916967 10.938201 2.137571 33 H 3.112233 2.718745 4.223332 9.656496 2.161814 34 H 4.066578 3.309070 3.924192 11.200958 2.202359 35 H 2.752060 5.345878 7.080546 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759746 37 H 3.183572 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123306 9.901452 1.933709 39 H 5.242441 3.559115 4.831463 11.546909 2.716139 40 H 7.614854 5.836197 5.196411 15.126032 4.720002 41 H 7.550353 5.200612 5.515591 13.995633 4.713463 42 H 6.480332 3.238616 2.156081 13.286136 3.897749 43 H 3.361928 7.264606 8.658300 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245139 9.945266 5.638850 7.038428 46 H 2.461048 6.383039 8.545059 5.654549 5.008134 47 H 5.844814 9.812769 11.704395 3.497487 8.886342 48 H 4.853834 8.324309 10.556849 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047446 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821143 4.502908 17 C 3.561665 3.647759 1.396625 3.591183 4.895317 18 C 3.667856 4.465132 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841791 5.842315 20 C 4.741350 4.805389 2.441104 4.652799 6.155513 21 C 4.798632 2.532087 3.406112 5.983014 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164345 6.528273 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472834 4.017855 6.504805 6.180392 26 C 6.160018 6.687636 8.310159 6.611695 4.721863 27 C 5.227046 6.045793 7.131982 5.283654 4.131765 28 C 7.355671 7.865531 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410756 6.556569 5.515998 30 C 7.549329 8.154406 9.488152 7.656206 6.312976 31 C 8.920765 9.492365 10.793642 8.952379 7.719245 32 H 1.095862 2.801148 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186516 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671660 1.092983 3.441524 37 H 2.163282 4.700647 3.999814 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056529 3.427959 5.629169 6.493661 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941369 2.866121 3.708869 6.203379 5.552243 43 H 4.942717 5.336943 7.144158 5.843054 3.495846 44 H 6.458161 4.456020 4.813039 7.234649 7.034381 45 H 6.337550 6.752520 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332907 4.472198 3.733362 47 H 8.292694 8.715598 10.397208 8.667877 6.866072 48 H 7.060872 7.837437 8.700667 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127123 6.924968 4.114126 4.741283 22 C 6.649442 7.239773 1.376703 8.010792 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147621 25 C 4.567216 4.128239 7.414608 5.156639 4.759713 26 C 9.123938 9.107436 2.503358 10.490178 10.477684 27 C 8.196526 7.623511 2.482287 9.483032 8.981761 28 C 10.336042 10.121244 3.772444 11.691496 11.500139 29 C 9.523871 8.803098 3.759310 10.793020 10.149140 30 C 10.524804 9.993366 4.270600 11.838380 11.359641 31 C 11.873927 11.218379 5.693945 13.172070 12.572910 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199341 4.726886 4.237147 5.201588 35 H 4.537992 3.777440 4.084468 5.554294 4.932952 36 H 3.347810 2.966996 5.334127 4.131387 3.813412 37 H 4.555316 4.597672 4.284893 5.519710 5.551001 38 H 3.973710 2.853335 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559274 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308061 4.620577 7.161970 3.951118 5.121114 43 H 7.562600 8.271626 2.221464 8.915803 9.539926 44 H 5.448549 4.657881 8.147883 5.913410 5.173084 45 H 9.206928 9.459389 2.733616 10.582660 10.810459 46 H 7.470059 6.706896 2.674743 8.704362 8.043635 47 H 11.248066 11.131789 4.647522 12.615405 12.512358 48 H 9.895628 8.926785 4.628929 11.105510 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028483 2.531810 9.800409 0.000000 25 C 2.088018 7.664151 5.218717 8.241950 0.000000 26 C 8.987511 3.009875 11.079727 1.404596 9.261158 27 C 8.382425 3.777856 9.803274 1.404065 8.287755 28 C 10.113048 4.392573 12.197015 2.426397 10.192288 29 C 9.577450 4.954255 11.044864 2.426744 9.312708 30 C 10.389898 5.209895 12.190079 2.806824 10.223384 31 C 11.663681 6.608817 13.463967 4.230180 11.362727 32 H 4.769407 4.220695 4.865209 5.680620 5.927803 33 H 3.261399 3.777075 6.106433 4.772432 3.893303 34 H 2.650051 4.435215 5.188768 6.037585 4.135317 35 H 6.311294 4.899356 5.688810 4.866764 6.504448 36 H 5.949565 5.809697 4.298590 6.363691 6.447185 37 H 6.865291 4.714222 5.933424 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226359 39 H 4.611133 7.203521 3.373345 7.386069 4.187609 40 H 4.581815 8.530251 2.162902 10.014641 5.867471 41 H 5.565296 9.384209 2.144957 9.807368 5.254103 42 H 1.081383 6.873569 4.810226 8.374187 3.149091 43 H 7.545240 1.080707 9.798920 2.938022 8.440645 44 H 3.132581 8.506062 5.763955 8.849565 1.081013 45 H 8.994410 2.702597 11.292864 2.164341 9.474746 46 H 7.864545 4.051345 8.925976 2.148186 7.686445 47 H 10.907909 5.048940 13.172287 3.409714 11.036782 48 H 10.014495 5.899607 11.226343 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236951 6.895101 6.474615 7.219556 34 H 6.980631 6.633674 8.245475 7.953396 8.685368 35 H 6.244792 4.596369 7.173097 5.787498 6.985135 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374632 7.590559 6.620331 7.638498 38 H 6.927981 5.495883 7.831753 6.592442 7.692278 39 H 8.742109 7.057001 9.650026 8.146782 9.392429 40 H 11.161098 10.312260 12.409102 11.648397 12.641516 41 H 11.164502 9.507710 12.112981 10.597554 11.862537 42 H 9.276514 8.867815 10.477184 10.116250 10.869278 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764436 10.700657 9.687608 10.624597 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545935 3.311437 0.000000 34 H 10.061431 2.564594 1.776587 0.000000 35 H 8.218727 3.060421 4.287586 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513053 1.773174 37 H 8.929344 2.486968 4.912009 4.842231 1.770630 38 H 8.879430 4.030810 2.561921 3.493684 3.465310 39 H 10.550897 4.311898 4.500805 4.652688 3.455693 40 H 14.000616 4.536961 6.138541 4.707789 6.437471 41 H 13.013019 5.810847 6.567361 6.204317 5.485124 42 H 12.187020 4.674180 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584943 5.190090 5.964491 44 H 11.681363 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822040 6.887349 6.744359 46 H 4.593725 5.575011 4.866906 6.222512 3.671441 47 H 2.674471 8.946558 7.720718 9.031959 8.214239 48 H 2.673213 8.048979 7.046039 8.555319 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805277 0.000000 39 H 3.119271 4.649122 2.380489 0.000000 40 H 4.944863 6.183327 5.997489 4.953117 0.000000 41 H 4.480568 6.246508 4.717251 2.499215 4.300358 42 H 6.157312 6.977075 4.550391 5.269133 4.181269 43 H 6.856008 5.696109 6.559567 8.254973 9.369635 44 H 7.140046 8.291946 3.748266 4.555942 6.652981 45 H 8.034730 6.818874 7.355844 9.205077 11.167745 46 H 5.409717 4.672021 4.714834 6.089715 9.581675 47 H 9.745073 8.545817 8.813008 10.686408 13.296515 48 H 7.740583 6.970198 6.780476 8.170887 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522592 0.000000 44 H 5.465126 4.165545 9.284431 0.000000 45 H 11.571690 9.171290 2.215357 10.154924 0.000000 46 H 8.520420 8.398583 4.799545 8.139923 4.297837 47 H 13.147959 11.231709 4.669500 11.549597 2.454409 48 H 10.575667 10.629219 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978127352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2453 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000004404 -0.000002071 2 9 -0.000000205 -0.000003012 -0.000002008 3 9 0.000000250 0.000001971 -0.000002435 4 8 0.000000067 0.000001873 0.000000642 5 7 -0.000000422 -0.000001559 0.000002845 6 7 -0.000000042 -0.000000383 -0.000001181 7 7 -0.000000190 0.000000177 0.000004620 8 7 -0.000000679 -0.000001714 0.000004941 9 7 0.000000185 0.000003305 0.000002419 10 6 0.000000021 0.000000019 -0.000000193 11 6 0.000000024 -0.000000448 -0.000002314 12 6 -0.000000303 -0.000001837 0.000001297 13 6 0.000000097 0.000000549 -0.000000906 14 6 0.000000306 0.000001460 -0.000003781 15 6 -0.000000081 -0.000001132 -0.000001911 16 6 -0.000000001 -0.000000979 -0.000001761 17 6 0.000000291 0.000002627 -0.000000534 18 6 -0.000000062 -0.000001632 -0.000000883 19 6 -0.000000003 -0.000000562 -0.000002281 20 6 0.000000307 0.000003110 -0.000001102 21 6 0.000000038 -0.000002637 0.000003734 22 6 -0.000000337 -0.000003456 -0.000001170 23 6 0.000000284 0.000001499 -0.000001884 24 6 -0.000000037 -0.000000534 -0.000000182 25 6 0.000000053 0.000000088 0.000005439 26 6 -0.000000147 -0.000001719 0.000000248 27 6 0.000000159 0.000001738 0.000000114 28 6 -0.000000099 -0.000000764 0.000000881 29 6 0.000000220 0.000002727 0.000000803 30 6 0.000000080 0.000001476 0.000001196 31 6 0.000000163 0.000002485 0.000001859 32 1 -0.000000014 -0.000001757 -0.000003205 33 1 -0.000000328 -0.000001991 0.000001956 34 1 -0.000000313 -0.000003362 0.000000487 35 1 0.000000372 0.000002739 -0.000003004 36 1 0.000000381 0.000002095 -0.000004194 37 1 0.000000314 0.000001050 -0.000005309 38 1 0.000000118 0.000001904 0.000002121 39 1 0.000000354 0.000003851 0.000000047 40 1 -0.000000040 -0.000001811 -0.000002896 41 1 0.000000462 0.000004723 -0.000000872 42 1 -0.000000499 -0.000004025 0.000002658 43 1 -0.000000398 -0.000004947 -0.000001041 44 1 -0.000000195 0.000001268 0.000006730 45 1 -0.000000323 -0.000003458 0.000000067 46 1 0.000000256 0.000002670 -0.000000189 47 1 -0.000000209 -0.000001720 0.000001220 48 1 0.000000368 0.000004440 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006730 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= 1.02D-10 DEPred=-3.83D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00314 0.00491 0.00536 Eigenvalues --- 0.00725 0.00991 0.01317 0.01401 0.01543 Eigenvalues --- 0.01626 0.01805 0.01909 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02151 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02263 0.02273 0.02352 Eigenvalues --- 0.02435 0.02463 0.02679 0.02844 0.03880 Eigenvalues --- 0.04176 0.04954 0.05139 0.05387 0.05628 Eigenvalues --- 0.05644 0.05681 0.05942 0.06406 0.06852 Eigenvalues --- 0.07693 0.07814 0.08348 0.09258 0.12745 Eigenvalues --- 0.14514 0.15337 0.15840 0.15985 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16020 0.16054 0.16138 0.16373 0.17324 Eigenvalues --- 0.17682 0.19055 0.19396 0.20922 0.21997 Eigenvalues --- 0.22487 0.22818 0.23152 0.23513 0.23870 Eigenvalues --- 0.24027 0.24464 0.24602 0.24901 0.24983 Eigenvalues --- 0.25066 0.25369 0.25864 0.26235 0.26995 Eigenvalues --- 0.27351 0.28311 0.29279 0.30054 0.30867 Eigenvalues --- 0.32242 0.32914 0.33535 0.33900 0.34323 Eigenvalues --- 0.34475 0.34547 0.34580 0.34871 0.35239 Eigenvalues --- 0.35322 0.35376 0.35398 0.35536 0.35565 Eigenvalues --- 0.35639 0.35734 0.35885 0.35969 0.36433 Eigenvalues --- 0.36895 0.40904 0.41497 0.42008 0.42281 Eigenvalues --- 0.42736 0.43226 0.45036 0.45247 0.46030 Eigenvalues --- 0.46198 0.46692 0.46977 0.47281 0.47437 Eigenvalues --- 0.47920 0.48255 0.49005 0.50177 0.51242 Eigenvalues --- 0.52175 0.53042 0.54613 0.55187 0.59038 Eigenvalues --- 0.62953 0.64588 1.22034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.96711286D-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= 1.41822303D-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 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 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0.00000 3.13657 D84 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00001 0.00001 0.00413 D86 3.13273 0.00000 0.00000 0.00000 0.00000 3.13273 D87 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D90 -0.00767 -0.00000 0.00000 -0.00000 -0.00000 -0.00767 D91 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01180 D92 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.943760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456003 2.590358 2 9 0 -3.561556 -1.046822 1.719229 3 9 0 -6.947962 -0.992621 -1.521392 4 8 0 -0.807811 0.398149 -1.194916 5 7 0 -2.256763 1.996808 0.866898 6 7 0 1.600790 -1.023311 0.196125 7 7 0 -2.030649 2.790690 -0.215347 8 7 0 -3.938270 3.410149 0.846284 9 7 0 8.794285 0.587417 -1.735568 10 6 0 -1.523848 -0.145814 -0.105968 11 6 0 -0.842236 -1.501018 0.250455 12 6 0 -1.428043 0.829451 1.089769 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410792 -0.970515 15 6 0 0.517352 -1.309155 0.857984 16 6 0 -3.939318 -0.824013 0.435023 17 6 0 -3.439403 -0.163294 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034817 0.121722 20 6 0 -4.766104 -0.362167 -2.155097 21 6 0 -3.399935 2.371781 1.469664 22 6 0 2.418162 -1.093337 2.365033 23 6 0 -5.660593 -0.795968 -1.188473 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068442 3.618054 -0.172510 26 6 0 5.138316 -0.426536 1.262542 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369649 -0.127739 0.707304 29 6 0 5.358910 -0.115972 -1.500377 30 6 0 6.490981 0.030040 -0.683437 31 6 0 7.755490 0.336302 -1.260642 32 1 0 -1.480910 -1.969991 1.007471 33 1 0 -0.388113 1.150031 1.199531 34 1 0 -1.755023 0.369030 2.022852 35 1 0 -0.120089 -1.965632 -1.733756 36 1 0 -1.752158 -2.572910 -1.399523 37 1 0 -0.343169 -3.381839 -0.694658 38 1 0 -1.067679 1.334294 -1.263735 39 1 0 -2.718112 0.171287 -2.524768 40 1 0 -5.976004 -1.369980 0.872879 41 1 0 -5.106241 -0.186499 -3.168897 42 1 0 -3.783533 1.870535 2.347727 43 1 0 3.092348 -1.056909 3.208878 44 1 0 -3.189159 4.403554 -0.905318 45 1 0 5.064206 -0.543969 2.339123 46 1 0 3.253682 -0.528098 -1.558716 47 1 0 7.242961 -0.014511 1.340712 48 1 0 5.450961 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497810 4.261841 6.304149 0.000000 5 N 4.899468 3.419450 6.053757 2.984334 0.000000 6 N 2.573566 5.382398 8.719631 3.123604 4.944873 7 N 5.805595 4.562100 6.340281 2.859919 1.361114 8 N 6.986644 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933412 15.822792 9.619167 11.440493 10 C 3.769827 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116258 6.372202 2.818295 5.004317 15 C 1.755707 4.177086 7.841718 2.980829 4.315691 16 C 5.210249 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291449 9.970651 4.342721 5.732532 19 C 6.532887 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431509 5.731851 4.208838 1.345650 22 C 1.710372 6.014670 10.140943 5.030375 5.800718 23 C 7.480917 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679269 11.131279 5.174390 6.776322 25 C 6.931906 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733904 12.415670 6.486573 7.792068 27 C 4.985240 8.162211 11.110560 5.013048 7.061833 28 C 6.062721 10.024846 13.530480 7.443852 8.885616 29 C 6.297772 9.529274 12.338074 6.195650 8.250231 30 C 6.763725 10.391628 13.503822 7.325946 9.099162 31 C 8.182439 11.784235 14.765688 8.563777 10.369616 32 H 2.792864 2.384937 6.102381 3.303280 4.044404 33 H 3.169926 3.894482 7.417952 2.544573 2.078348 34 H 3.160365 2.315251 6.432914 3.354413 2.058552 35 H 4.442483 4.960948 6.900123 2.520074 5.199011 36 H 4.846371 3.915288 5.432177 3.124236 5.125780 37 H 3.965026 4.651576 7.072138 3.841153 5.918627 38 H 5.097773 4.559299 6.329191 0.973979 2.528328 39 H 6.397136 4.495186 4.500342 2.338637 3.879275 40 H 6.953921 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637911 2.992534 5.760327 4.855219 2.130686 43 H 2.443901 6.818621 11.098983 6.059855 6.589617 44 H 7.884500 6.060819 6.605063 4.668827 3.130900 45 H 4.405046 8.662615 12.625255 6.917919 7.887940 46 H 4.927941 7.580334 10.212283 4.181628 6.528688 47 H 6.755972 10.860319 14.509675 8.450718 9.721866 48 H 7.127422 10.038425 12.483577 6.420992 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150994 13.294800 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608349 1.545998 13 C 4.680499 3.328904 4.134711 11.886407 1.529507 14 C 2.976526 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139091 4.254088 12.994161 2.566538 17 C 5.484107 3.630465 4.466748 12.256807 2.548544 18 C 1.377974 6.117375 7.906018 6.863426 4.428345 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819288 4.602808 4.891213 13.600068 3.841609 21 C 6.177038 2.211265 1.325373 12.734067 3.512920 22 C 2.318871 6.444839 7.936763 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531227 4.325179 24 C 2.452685 6.938162 8.890290 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343103 4.069018 26 C 3.742656 7.995546 9.862952 4.835584 6.807059 27 C 2.837453 6.983327 9.106191 4.835969 5.722199 28 C 4.879075 8.940555 10.899044 3.515384 7.935303 29 C 4.221949 8.043978 10.216550 3.514522 7.022651 30 C 5.079089 8.969865 11.069529 2.592847 8.037530 31 C 6.469239 10.143233 12.273210 1.169490 9.363323 32 H 3.324359 4.945865 5.916967 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656488 2.161814 34 H 4.066574 3.309070 3.924192 11.200951 2.202359 35 H 2.752060 5.345877 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754238 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016564 3.494626 38 H 3.848405 2.036545 4.123305 9.901453 1.933710 39 H 5.242446 3.559115 4.831459 11.546917 2.716139 40 H 7.614853 5.836201 5.196413 15.126032 4.720002 41 H 7.550357 5.200613 5.515588 13.995642 4.713463 42 H 6.480329 3.238616 2.156081 13.286127 3.897751 43 H 3.361928 7.264602 8.658294 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603774 4.910088 45 H 4.100910 8.245135 9.945260 5.638850 7.038427 46 H 2.461048 6.383036 8.545057 5.654549 5.008135 47 H 5.844814 9.812763 11.704387 3.497487 8.886342 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821146 4.502906 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465128 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841795 5.842314 20 C 4.741350 4.805389 2.441104 4.652803 6.155513 21 C 4.798633 2.532087 3.406114 5.983017 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164349 6.528273 24 C 4.932430 5.641403 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687631 8.310159 6.611695 4.721863 27 C 5.227046 6.045789 7.131985 5.283654 4.131765 28 C 7.355671 7.865525 9.434804 7.672027 5.972255 29 C 6.590750 7.325668 8.410758 6.556570 5.515998 30 C 7.549329 8.154401 9.488154 7.656207 6.312976 31 C 8.920765 9.492360 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894043 4.204478 3.055636 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671664 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743979 3.893885 2.131671 3.594002 4.909475 40 H 5.173023 5.056530 3.427959 5.629173 6.493658 41 H 5.621537 5.718176 3.426277 5.354415 7.007206 42 H 4.941371 2.866121 3.708872 6.203382 5.552240 43 H 4.942717 5.336938 7.144156 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752515 8.532577 6.954184 4.842847 46 H 4.582163 5.547609 6.332910 4.472198 3.733362 47 H 8.292694 8.715592 10.397208 8.667877 6.866072 48 H 7.060873 7.837432 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127124 6.924963 4.114130 4.741285 22 C 6.649438 7.239773 1.376703 8.010788 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567218 4.128238 7.414606 5.156641 4.759713 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623516 2.482287 9.483034 8.981767 28 C 10.336041 10.121248 3.772444 11.691495 11.500143 29 C 9.523872 8.803104 3.759310 10.793022 10.149147 30 C 10.524804 9.993371 4.270600 11.838381 11.359647 31 C 11.873927 11.218384 5.693945 13.172071 12.572916 32 H 2.772134 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699602 5.457699 5.719010 34 H 2.952236 4.199340 4.726881 4.237147 5.201588 35 H 4.537995 3.777445 4.084468 5.554299 4.932958 36 H 3.347815 2.966999 5.334127 4.131393 3.813417 37 H 4.555319 4.597675 4.284892 5.519714 5.551004 38 H 3.973711 2.853333 4.934916 5.020711 4.165435 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883596 3.402243 1.083672 42 H 3.308065 4.620578 7.161965 3.951122 5.121116 43 H 7.562595 8.271625 2.221464 8.915798 9.539925 44 H 5.448551 4.657880 8.147882 5.913412 5.173084 45 H 9.206925 9.459391 2.733616 10.582657 10.810461 46 H 7.470061 6.706902 2.674743 8.704365 8.043642 47 H 11.248063 11.131792 4.647522 12.615403 12.512361 48 H 9.895630 8.926792 4.628929 11.105514 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830738 0.000000 23 C 4.712845 8.830748 0.000000 24 C 8.028477 2.531810 9.800411 0.000000 25 C 2.088018 7.664148 5.218718 8.241946 0.000000 26 C 8.987503 3.009875 11.079728 1.404596 9.261153 27 C 8.382420 3.777856 9.803278 1.404065 8.287751 28 C 10.113040 4.392573 12.197017 2.426397 10.192282 29 C 9.577444 4.954255 11.044869 2.426744 9.312704 30 C 10.389891 5.209895 12.190082 2.806824 10.223379 31 C 11.663673 6.608817 13.463971 4.230180 11.362722 32 H 4.769409 4.220695 4.865207 5.680620 5.927804 33 H 3.261398 3.777072 6.106433 4.772427 3.893302 34 H 2.650050 4.435209 5.188767 6.037579 4.135317 35 H 6.311295 4.899356 5.688816 4.866764 6.504447 36 H 5.949570 5.809697 4.298596 6.363691 6.447186 37 H 6.865293 4.714223 5.933428 5.295523 7.529824 38 H 3.739956 5.586810 5.063451 5.680930 3.226358 39 H 4.611133 7.203523 3.373345 7.386074 4.187607 40 H 4.581819 8.530245 2.162902 10.014639 5.867474 41 H 5.565297 9.384210 2.144957 9.807373 5.254102 42 H 1.081383 6.873562 4.810229 8.374180 3.149091 43 H 7.545232 1.080707 9.798916 2.938022 8.440641 44 H 3.132582 8.506060 5.763956 8.849562 1.081013 45 H 8.994401 2.702596 11.292863 2.164341 9.474741 46 H 7.864542 4.051346 8.925981 2.148186 7.686443 47 H 10.907899 5.048940 13.172288 3.409714 11.036776 48 H 10.014490 5.899607 11.226350 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747256 5.236945 6.895095 6.474608 7.219549 34 H 6.980624 6.633669 8.245468 7.953390 8.685362 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590560 6.620331 7.638498 38 H 6.927984 5.495886 7.831755 6.592444 7.692280 39 H 8.742114 7.057008 9.650032 8.146790 9.392436 40 H 11.161095 10.312260 12.409099 11.648398 12.641515 41 H 11.164507 9.507718 12.112987 10.597563 11.862545 42 H 9.276505 8.867809 10.477175 10.116243 10.869269 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764433 10.700653 9.687605 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545928 3.311439 0.000000 34 H 10.061425 2.564597 1.776587 0.000000 35 H 8.218728 3.060422 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513056 1.773174 37 H 8.929344 2.486968 4.912007 4.842232 1.770630 38 H 8.879432 4.030811 2.561922 3.493685 3.465308 39 H 10.550905 4.311897 4.500805 4.652687 3.455698 40 H 14.000616 4.536959 6.138541 4.707789 6.437475 41 H 13.013028 5.810845 6.567360 6.204316 5.485131 42 H 12.187011 4.674184 3.656002 2.544585 6.692944 43 H 6.607764 5.156996 4.584939 5.190084 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822035 6.887342 6.744360 46 H 4.593725 5.575011 4.866901 6.222508 3.671441 47 H 2.674471 8.946558 7.720711 9.031951 8.214240 48 H 2.673213 8.048979 7.046032 8.555314 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969029 4.805275 0.000000 39 H 3.119273 4.649125 2.380487 0.000000 40 H 4.944869 6.183330 5.997489 4.953117 0.000000 41 H 4.480571 6.246512 4.717249 2.499215 4.300358 42 H 6.157318 6.977079 4.550392 5.269134 4.181273 43 H 6.856009 5.696110 6.559569 8.254975 9.369628 44 H 7.140046 8.291946 3.748265 4.555939 6.652983 45 H 8.034731 6.818874 7.355847 9.205081 11.167740 46 H 5.409717 4.672021 4.714837 6.089723 9.581677 47 H 9.745074 8.545818 8.813011 10.686414 13.296512 48 H 7.740583 6.970198 6.780478 8.170895 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034409 0.000000 43 H 10.423556 7.522583 0.000000 44 H 5.465124 4.165545 9.284428 0.000000 45 H 11.571693 9.171280 2.215357 10.154921 0.000000 46 H 8.520428 8.398579 4.799545 8.139921 4.297837 47 H 13.147964 11.231698 4.669500 11.549592 2.454409 48 H 10.575677 10.629213 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977464457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2746 1896. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000418 -0.000003872 -0.000002012 2 9 -0.000000241 -0.000002996 -0.000002144 3 9 0.000000014 0.000001915 -0.000002500 4 8 0.000000140 0.000001930 0.000000772 5 7 -0.000000114 -0.000001256 0.000002928 6 7 -0.000000090 -0.000000151 -0.000001142 7 7 -0.000000428 -0.000000024 0.000004587 8 7 -0.000000464 -0.000001277 0.000005280 9 7 0.000000232 0.000003316 0.000002401 10 6 -0.000000230 0.000000024 -0.000000270 11 6 0.000000092 -0.000000490 -0.000002313 12 6 -0.000000191 -0.000001781 0.000001357 13 6 -0.000000138 0.000000503 -0.000001053 14 6 0.000000256 0.000001507 -0.000003817 15 6 0.000000059 -0.000001618 -0.000001947 16 6 0.000000352 -0.000000877 -0.000001807 17 6 0.000000476 0.000002562 -0.000000224 18 6 -0.000000079 -0.000001362 -0.000000932 19 6 0.000000068 -0.000000621 -0.000002019 20 6 0.000000482 0.000003188 -0.000001233 21 6 -0.000000288 -0.000003103 0.000003333 22 6 -0.000000220 -0.000003900 -0.000001231 23 6 0.000000279 0.000001560 -0.000001989 24 6 -0.000000027 -0.000000477 -0.000000127 25 6 0.000000026 -0.000000068 0.000005277 26 6 -0.000000190 -0.000001739 0.000000232 27 6 0.000000166 0.000001721 0.000000132 28 6 -0.000000133 -0.000000764 0.000000931 29 6 0.000000236 0.000002709 0.000000785 30 6 0.000000098 0.000001483 0.000001131 31 6 0.000000104 0.000002476 0.000001883 32 1 0.000000001 -0.000001724 -0.000003224 33 1 -0.000000271 -0.000002006 0.000001983 34 1 -0.000000305 -0.000003387 0.000000484 35 1 0.000000350 0.000002720 -0.000002964 36 1 0.000000375 0.000002101 -0.000004203 37 1 0.000000307 0.000001059 -0.000005291 38 1 0.000000142 0.000001837 0.000002175 39 1 0.000000267 0.000003815 0.000000070 40 1 -0.000000105 -0.000001828 -0.000002877 41 1 0.000000424 0.000004718 -0.000000876 42 1 -0.000000518 -0.000004020 0.000002630 43 1 -0.000000388 -0.000005011 -0.000001044 44 1 -0.000000200 0.000001266 0.000006785 45 1 -0.000000318 -0.000003463 0.000000044 46 1 0.000000245 0.000002678 -0.000000189 47 1 -0.000000200 -0.000001719 0.000001220 48 1 0.000000366 0.000004444 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000059 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -5.82D-11 DEPred=-3.94D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00236 0.00307 0.00491 0.00533 Eigenvalues --- 0.00728 0.00991 0.01317 0.01400 0.01543 Eigenvalues --- 0.01624 0.01805 0.01912 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02152 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02273 0.02352 Eigenvalues --- 0.02434 0.02463 0.02724 0.02840 0.03879 Eigenvalues --- 0.04180 0.04954 0.05145 0.05393 0.05628 Eigenvalues --- 0.05647 0.05682 0.05942 0.06414 0.06828 Eigenvalues --- 0.07702 0.07811 0.08348 0.09255 0.12746 Eigenvalues --- 0.14533 0.15324 0.15847 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16020 0.16059 0.16134 0.16372 0.17350 Eigenvalues --- 0.17677 0.19053 0.19392 0.20913 0.21994 Eigenvalues --- 0.22486 0.22819 0.23175 0.23512 0.23865 Eigenvalues --- 0.24035 0.24465 0.24601 0.24899 0.24981 Eigenvalues --- 0.25069 0.25375 0.25873 0.26246 0.26999 Eigenvalues --- 0.27349 0.28313 0.29295 0.30077 0.30906 Eigenvalues --- 0.32241 0.32941 0.33538 0.33893 0.34316 Eigenvalues --- 0.34480 0.34550 0.34580 0.34876 0.35228 Eigenvalues --- 0.35326 0.35376 0.35399 0.35535 0.35566 Eigenvalues --- 0.35638 0.35739 0.35885 0.35974 0.36419 Eigenvalues --- 0.36896 0.40919 0.41494 0.41975 0.42281 Eigenvalues --- 0.42724 0.43175 0.45125 0.45256 0.46053 Eigenvalues --- 0.46216 0.46693 0.46981 0.47299 0.47414 Eigenvalues --- 0.47913 0.48273 0.49059 0.50103 0.51023 Eigenvalues --- 0.52218 0.53018 0.54608 0.55280 0.59054 Eigenvalues --- 0.62972 0.64654 1.22023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.16259611D-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= 1.42100475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D2 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00001 0.00001 -0.00648 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.136871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761942 -1.455993 2.590363 2 9 0 -3.561562 -1.046821 1.719226 3 9 0 -6.947955 -0.992627 -1.521410 4 8 0 -0.807807 0.398153 -1.194906 5 7 0 -2.256770 1.996809 0.866903 6 7 0 1.600790 -1.023308 0.196128 7 7 0 -2.030655 2.790690 -0.215342 8 7 0 -3.938274 3.410152 0.846289 9 7 0 8.794283 0.587409 -1.735579 10 6 0 -1.523848 -0.145812 -0.105963 11 6 0 -0.842236 -1.501016 0.250462 12 6 0 -1.428048 0.829452 1.089776 13 6 0 -2.985932 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970507 15 6 0 0.517353 -1.309152 0.857988 16 6 0 -3.939319 -0.824013 0.435018 17 6 0 -3.439396 -0.163295 -1.786868 18 6 0 2.690200 -0.895047 1.030122 19 6 0 -5.271887 -1.034819 0.121712 20 6 0 -4.766094 -0.362170 -2.155105 21 6 0 -3.399943 2.371781 1.469667 22 6 0 2.418166 -1.093335 2.365035 23 6 0 -5.660587 -0.795972 -1.188485 24 6 0 3.998430 -0.576512 0.455658 25 6 0 -3.068446 3.618056 -0.172505 26 6 0 5.138318 -0.426539 1.262538 27 6 0 4.131928 -0.414765 -0.932656 28 6 0 6.369652 -0.127744 0.707298 29 6 0 5.358908 -0.115972 -1.500381 30 6 0 6.490981 0.030036 -0.683444 31 6 0 7.755489 0.336296 -1.260651 32 1 0 -1.480910 -1.969987 1.007479 33 1 0 -0.388119 1.150033 1.199542 34 1 0 -1.755031 0.369030 2.022857 35 1 0 -0.120091 -1.965632 -1.733749 36 1 0 -1.752159 -2.572910 -1.399513 37 1 0 -0.343170 -3.381837 -0.694649 38 1 0 -1.067676 1.334297 -1.263726 39 1 0 -2.718102 0.171286 -2.524768 40 1 0 -5.976007 -1.369983 0.872866 41 1 0 -5.106228 -0.186503 -3.168908 42 1 0 -3.783542 1.870534 2.347729 43 1 0 3.092354 -1.056907 3.208878 44 1 0 -3.189161 4.403557 -0.905312 45 1 0 5.064211 -0.543973 2.339119 46 1 0 3.253679 -0.528093 -1.558716 47 1 0 7.242965 -0.014519 1.340703 48 1 0 5.450957 0.006080 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.750080 4.687464 0.000000 4 O 4.497803 4.261840 6.304149 0.000000 5 N 4.899466 3.419447 6.053758 2.984334 0.000000 6 N 2.573566 5.382402 8.719628 3.123598 4.944877 7 N 5.805591 4.562096 6.340279 2.859919 1.361114 8 N 6.986643 4.557251 5.835122 4.799837 2.196684 9 N 9.349212 12.933418 15.822783 9.619162 11.440502 10 C 3.769825 2.880175 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377915 2.386864 3.823046 12 C 3.503009 2.910067 6.372412 2.406344 1.448852 13 C 4.964608 2.371793 4.139917 2.421650 2.835614 14 C 3.988470 4.116254 6.372194 2.818298 5.004316 15 C 1.755707 4.177092 7.841719 2.980825 4.315693 16 C 5.210255 1.357031 3.592761 3.735868 3.312783 17 C 6.203423 3.617767 3.615003 2.755159 3.620380 18 C 2.543067 6.291457 9.970651 4.342715 5.732537 19 C 6.532894 2.340386 2.347517 4.869795 4.340162 20 C 7.367163 4.114618 2.357873 4.143442 4.581924 21 C 5.764468 3.431507 5.731856 4.208839 1.345650 22 C 1.710372 6.014680 10.140948 5.030369 5.800724 23 C 7.480922 3.594943 1.344183 4.997545 4.859034 24 C 3.975589 7.679276 11.131276 5.174385 6.776329 25 C 6.931903 5.057953 6.174831 4.064920 2.089888 26 C 4.687811 8.733913 12.415669 6.486567 7.792077 27 C 4.985240 8.162215 11.110552 5.013042 7.061838 28 C 6.062721 10.024854 13.530477 7.443847 8.885626 29 C 6.297772 9.529278 12.338065 6.195645 8.250238 30 C 6.763725 10.391634 13.503816 7.325941 9.099171 31 C 8.182439 11.784241 14.765680 8.563772 10.369625 32 H 2.792865 2.384939 6.102385 3.303280 4.044402 33 H 3.169920 3.894481 7.417953 2.544572 2.078348 34 H 3.160368 2.315250 6.432916 3.354413 2.058551 35 H 4.442484 4.960945 6.900113 2.520076 5.199012 36 H 4.846372 3.915280 5.432168 3.124241 5.125778 37 H 3.965028 4.651573 7.072132 3.841155 5.918626 38 H 5.097767 4.559298 6.329191 0.973979 2.528329 39 H 6.397132 4.495185 4.500342 2.338638 3.879277 40 H 6.953930 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401299 42 H 5.637913 2.992532 5.760333 4.855220 2.130686 43 H 2.443901 6.818633 11.098989 6.059850 6.589624 44 H 7.884496 6.060817 6.605067 4.668830 3.130900 45 H 4.405046 8.662626 12.625257 6.917914 7.887950 46 H 4.927942 7.580336 10.212273 4.181621 6.528691 47 H 6.755972 10.860329 14.509673 8.450713 9.721877 48 H 7.127422 10.038428 12.483565 6.420987 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620515 11.151002 13.294808 0.000000 10 C 3.259543 2.981922 4.402399 10.471728 0.000000 11 C 2.489885 4.477505 5.836097 10.058249 1.558272 12 C 3.661309 2.431650 3.608397 10.608358 1.545998 13 C 4.680497 3.328902 4.134717 11.886404 1.529507 14 C 2.976526 5.407413 6.876426 10.042898 2.541841 15 C 1.301384 4.945006 6.490345 8.878688 2.539501 16 C 5.548837 4.139087 4.254092 12.994161 2.566538 17 C 5.484101 3.630464 4.466757 12.256798 2.548543 18 C 1.377974 6.117378 7.906023 6.863426 4.428346 19 C 6.873089 5.025307 4.696946 14.280696 3.858751 20 C 6.819282 4.602807 4.891223 13.600057 3.841608 21 C 6.177042 2.211264 1.325374 12.734077 3.512921 22 C 2.318871 6.444842 7.936769 7.764973 4.747958 23 C 7.395703 5.194955 4.979774 14.531219 4.325179 24 C 2.452685 6.938167 8.890296 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343110 4.069019 26 C 3.742656 7.995553 9.862961 4.835584 6.807060 27 C 2.837453 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940563 10.899053 3.515384 7.935304 29 C 4.221949 8.043982 10.216555 3.514522 7.022651 30 C 5.079090 8.969872 11.069536 2.592847 8.037530 31 C 6.469239 10.143241 12.273218 1.169490 9.363324 32 H 3.324359 4.945863 5.916969 10.938200 2.137572 33 H 3.112235 2.718745 4.223331 9.656500 2.161814 34 H 4.066581 3.309069 3.924192 11.200962 2.202359 35 H 2.752060 5.345878 7.080549 9.272761 2.816375 36 H 4.023631 5.499820 6.754240 11.014899 2.759747 37 H 3.183571 6.416964 7.837753 10.016561 3.494626 38 H 3.848401 2.036545 4.123308 9.901451 1.933710 39 H 5.242438 3.559116 4.831469 11.546904 2.716139 40 H 7.614854 5.836197 5.196417 15.126032 4.720002 41 H 7.550350 5.200613 5.515600 13.995627 4.713463 42 H 6.480334 3.238616 2.156081 13.286139 3.897751 43 H 3.361928 7.264606 8.658301 7.724211 5.755657 44 H 7.321725 2.102269 2.148518 12.603780 4.910090 45 H 4.100910 8.245143 9.945270 5.638850 7.038429 46 H 2.461048 6.383037 8.545058 5.654549 5.008133 47 H 5.844814 9.812772 11.704398 3.497487 8.886343 48 H 4.853835 8.324308 10.556848 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501460 2.900334 3.863581 2.487722 0.000000 16 C 3.175582 3.077196 1.395157 3.821141 4.502909 17 C 3.561664 3.647759 1.396624 3.591181 4.895316 18 C 3.667856 4.465134 5.896801 4.266640 2.218643 19 C 4.455976 4.380382 2.452260 4.841788 5.842316 20 C 4.741349 4.805389 2.441104 4.652797 6.155512 21 C 4.798633 2.532087 3.406116 5.983016 5.410048 22 C 3.907408 4.485170 6.150278 4.791929 2.435335 23 C 5.077811 5.074137 2.795741 5.164342 6.528273 24 C 4.932429 5.641410 7.049970 5.295437 3.580018 25 C 5.598197 3.472833 4.017858 6.504806 6.180392 26 C 6.160018 6.687640 8.310160 6.611693 4.721863 27 C 5.227046 6.045795 7.131981 5.283653 4.131765 28 C 7.355671 7.865535 9.434803 7.672025 5.972255 29 C 6.590749 7.325675 8.410754 6.556569 5.515998 30 C 7.549329 8.154409 9.488152 7.656205 6.312976 31 C 8.920765 9.492369 10.793641 8.952378 7.719245 32 H 1.095862 2.801148 2.645559 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186516 2.642750 34 H 2.733432 1.090664 2.894044 4.204477 3.055641 35 H 2.162049 4.182767 3.502184 1.090986 2.748528 36 H 2.167796 4.228200 2.671659 1.092983 3.441524 37 H 2.163282 4.700647 3.999813 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741900 39 H 3.743978 3.893886 2.131670 3.593998 4.909471 40 H 5.173023 5.056530 3.427959 5.629167 6.493662 41 H 5.621535 5.718177 3.426277 5.354408 7.007203 42 H 4.941371 2.866120 3.708875 6.203381 5.552244 43 H 4.942717 5.336945 7.144160 5.843054 3.495846 44 H 6.458161 4.456021 4.813042 7.234651 7.034381 45 H 6.337550 6.752525 8.532579 6.954182 4.842847 46 H 4.582163 5.547613 6.332905 4.472198 3.733362 47 H 8.292694 8.715602 10.397209 8.667875 6.866072 48 H 7.060872 7.837438 8.700665 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371339 0.000000 18 C 6.656554 6.785488 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757824 1.391143 8.125636 2.427381 0.000000 21 C 3.402135 4.127128 6.924969 4.114132 4.741290 22 C 6.649444 7.239772 1.376703 8.010794 8.519381 23 C 2.366287 2.385798 8.641046 1.387354 1.386599 24 C 7.941634 7.779520 1.463879 9.287645 9.147619 25 C 4.567218 4.128243 7.414609 5.156643 4.759718 26 C 9.123940 9.107434 2.503358 10.490179 10.477682 27 C 8.196526 7.623507 2.482287 9.483031 8.981756 28 C 10.336044 10.121242 3.772444 11.691497 11.500137 29 C 9.523871 8.803094 3.759310 10.793019 10.149135 30 C 10.524804 9.993363 4.270600 11.838380 11.359637 31 C 11.873927 11.218375 5.693945 13.172069 12.572905 32 H 2.772137 3.861112 4.307454 4.003827 4.835231 33 H 4.134293 4.466964 3.699609 5.457699 5.719011 34 H 2.952237 4.199341 4.726890 4.237148 5.201589 35 H 4.537989 3.777436 4.084468 5.554290 4.932948 36 H 3.347807 2.966994 5.334127 4.131383 3.813410 37 H 4.555315 4.597670 4.284891 5.519709 5.550998 38 H 3.973710 2.853334 4.934912 5.020711 4.165436 39 H 3.352957 1.084760 6.559271 3.870447 2.148371 40 H 2.153577 3.868421 8.680636 1.082753 3.412944 41 H 3.841403 2.165387 8.883590 3.402243 1.083672 42 H 3.308067 4.620583 7.161973 3.951126 5.121122 43 H 7.562603 8.271625 2.221464 8.915806 9.539926 44 H 5.448551 4.657885 8.147883 5.913413 5.173090 45 H 9.206931 9.459388 2.733616 10.582663 10.810459 46 H 7.470058 6.706891 2.674743 8.704360 8.043629 47 H 11.248068 11.131787 4.647522 12.615406 12.512356 48 H 9.895627 8.926780 4.628929 11.105508 10.232283 21 22 23 24 25 21 C 0.000000 22 C 6.830746 0.000000 23 C 4.712849 8.830752 0.000000 24 C 8.028485 2.531810 9.800408 0.000000 25 C 2.088018 7.664152 5.218722 8.241950 0.000000 26 C 8.987514 3.009875 11.079727 1.404596 9.261160 27 C 8.382426 3.777856 9.803271 1.404065 8.287754 28 C 10.113051 4.392573 12.197015 2.426397 10.192289 29 C 9.577451 4.954255 11.044861 2.426744 9.312708 30 C 10.389900 5.209895 12.190076 2.806824 10.223385 31 C 11.663683 6.608817 13.463964 4.230180 11.362728 32 H 4.769408 4.220695 4.865211 5.680620 5.927804 33 H 3.261398 3.777076 6.106433 4.772435 3.893302 34 H 2.650050 4.435219 5.188769 6.037589 4.135317 35 H 6.311295 4.899355 5.688806 4.866763 6.504449 36 H 5.949567 5.809697 4.298587 6.363690 6.447187 37 H 6.865292 4.714221 5.933422 5.295522 7.529825 38 H 3.739957 5.586806 5.063451 5.680926 3.226360 39 H 4.611138 7.203519 3.373345 7.386065 4.187613 40 H 4.581820 8.530254 2.162903 10.014642 5.867474 41 H 5.565303 9.384208 2.144957 9.807364 5.254108 42 H 1.081383 6.873572 4.810235 8.374190 3.149091 43 H 7.545242 1.080708 9.798922 2.938022 8.440645 44 H 3.132582 8.506062 5.763960 8.849565 1.081013 45 H 8.994413 2.702596 11.292865 2.164341 9.474749 46 H 7.864544 4.051346 8.925972 2.148186 7.686443 47 H 10.907912 5.048940 13.172287 3.409714 11.036784 48 H 10.014495 5.899607 11.226339 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747266 5.236954 6.895106 6.474618 7.219560 34 H 6.980636 6.633677 8.245481 7.953399 8.685372 35 H 6.244791 4.596369 7.173096 5.787498 6.985135 36 H 7.692341 6.284746 8.739640 7.524227 8.673952 37 H 6.527717 5.374632 7.590557 6.620330 7.638496 38 H 6.927981 5.495881 7.831752 6.592440 7.692277 39 H 8.742106 7.056996 9.650022 8.146777 9.392424 40 H 11.161100 10.312259 12.409104 11.648396 12.641517 41 H 11.164500 9.507704 12.112977 10.597548 11.862532 42 H 9.276517 8.867816 10.477188 10.116251 10.869280 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867944 8.764434 10.700659 9.687607 10.624597 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545939 3.311436 0.000000 34 H 10.061436 2.564593 1.776587 0.000000 35 H 8.218726 3.060421 4.287588 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513052 1.773174 37 H 8.929342 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465310 39 H 10.550892 4.311898 4.500805 4.652688 3.455689 40 H 14.000617 4.536962 6.138541 4.707790 6.437468 41 H 13.013013 5.810848 6.567361 6.204318 5.485119 42 H 12.187022 4.674183 3.656001 2.544584 6.692944 43 H 6.607764 5.156996 4.584944 5.190095 5.964491 44 H 11.681363 6.870150 4.781387 5.187322 7.118431 45 H 4.579978 6.829743 5.822044 6.887355 6.744358 46 H 4.593725 5.575011 4.866908 6.222514 3.671441 47 H 2.674471 8.946557 7.720723 9.031964 8.214238 48 H 2.673212 8.048979 7.046041 8.555322 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969033 4.805277 0.000000 39 H 3.119271 4.649121 2.380489 0.000000 40 H 4.944859 6.183325 5.997489 4.953117 0.000000 41 H 4.480565 6.246506 4.717250 2.499214 4.300358 42 H 6.157315 6.977078 4.550393 5.269139 4.181276 43 H 6.856008 5.696108 6.559566 8.254972 9.369639 44 H 7.140049 8.291948 3.748268 4.555947 6.652984 45 H 8.034729 6.818870 7.355844 9.205075 11.167749 46 H 5.409717 4.672022 4.714831 6.089709 9.581674 47 H 9.745072 8.545814 8.813009 10.686405 13.296518 48 H 7.740583 6.970198 6.780473 8.170880 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034416 0.000000 43 H 10.423555 7.522594 0.000000 44 H 5.465132 4.165545 9.284431 0.000000 45 H 11.571689 9.171295 2.215357 10.154927 0.000000 46 H 8.520413 8.398583 4.799545 8.139920 4.297837 47 H 13.147956 11.231713 4.669500 11.549599 2.454409 48 H 10.575659 10.629220 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976345973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000203 -0.000004406 -0.000002032 2 9 -0.000000133 -0.000003044 -0.000001868 3 9 0.000000572 0.000002018 -0.000002352 4 8 0.000000155 0.000001793 0.000000563 5 7 -0.000000453 -0.000001797 0.000003053 6 7 0.000000091 -0.000000368 -0.000001239 7 7 0.000000080 0.000000344 0.000004243 8 7 -0.000000372 -0.000001989 0.000004883 9 7 0.000000157 0.000003311 0.000002437 10 6 0.000000283 0.000000052 -0.000000223 11 6 0.000000035 -0.000000475 -0.000002364 12 6 -0.000000302 -0.000001953 0.000001231 13 6 0.000000362 0.000000632 -0.000000702 14 6 0.000000316 0.000001433 -0.000003787 15 6 -0.000000085 -0.000001102 -0.000001832 16 6 -0.000000496 -0.000001111 -0.000001568 17 6 0.000000017 0.000002684 -0.000001025 18 6 -0.000000131 -0.000001651 -0.000000805 19 6 -0.000000043 -0.000000500 -0.000002556 20 6 0.000000095 0.000003024 -0.000000949 21 6 -0.000000320 -0.000002232 0.000003696 22 6 -0.000000346 -0.000003449 -0.000001186 23 6 0.000000235 0.000001475 -0.000001824 24 6 -0.000000060 -0.000000541 -0.000000200 25 6 -0.000000322 0.000000194 0.000005678 26 6 -0.000000121 -0.000001716 0.000000266 27 6 0.000000133 0.000001731 0.000000085 28 6 -0.000000096 -0.000000756 0.000000861 29 6 0.000000220 0.000002723 0.000000832 30 6 0.000000091 0.000001485 0.000001222 31 6 0.000000207 0.000002473 0.000001826 32 1 -0.000000087 -0.000001774 -0.000003160 33 1 -0.000000241 -0.000001967 0.000001937 34 1 -0.000000356 -0.000003402 0.000000560 35 1 0.000000387 0.000002768 -0.000003010 36 1 0.000000330 0.000002089 -0.000004206 37 1 0.000000310 0.000001065 -0.000005295 38 1 0.000000049 0.000001992 0.000002175 39 1 0.000000445 0.000003877 0.000000024 40 1 0.000000028 -0.000001790 -0.000002922 41 1 0.000000510 0.000004729 -0.000000848 42 1 -0.000000457 -0.000004026 0.000002612 43 1 -0.000000430 -0.000004946 -0.000001085 44 1 -0.000000143 0.000001168 0.000006781 45 1 -0.000000324 -0.000003458 0.000000073 46 1 0.000000258 0.000002672 -0.000000183 47 1 -0.000000212 -0.000001721 0.000001224 48 1 0.000000366 0.000004444 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000065 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 2.27D-12 DEPred=-5.14D-12 R=-4.43D-01 Trust test=-4.43D-01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00490 0.00539 Eigenvalues --- 0.00725 0.00990 0.01319 0.01400 0.01544 Eigenvalues --- 0.01625 0.01805 0.01910 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02152 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02273 0.02351 Eigenvalues --- 0.02432 0.02463 0.02714 0.02858 0.03884 Eigenvalues --- 0.04212 0.04954 0.05140 0.05396 0.05628 Eigenvalues --- 0.05650 0.05684 0.05946 0.06425 0.06855 Eigenvalues --- 0.07710 0.07820 0.08353 0.09255 0.12739 Eigenvalues --- 0.14515 0.15319 0.15838 0.15986 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16020 0.16056 0.16134 0.16376 0.17338 Eigenvalues --- 0.17702 0.19050 0.19397 0.20943 0.21995 Eigenvalues --- 0.22483 0.22822 0.23158 0.23518 0.23867 Eigenvalues --- 0.24034 0.24474 0.24602 0.24901 0.24983 Eigenvalues --- 0.25065 0.25392 0.25878 0.26236 0.26999 Eigenvalues --- 0.27357 0.28316 0.29303 0.30097 0.30930 Eigenvalues --- 0.32231 0.32956 0.33546 0.33874 0.34326 Eigenvalues --- 0.34482 0.34558 0.34584 0.34870 0.35246 Eigenvalues --- 0.35327 0.35375 0.35398 0.35535 0.35569 Eigenvalues --- 0.35637 0.35742 0.35885 0.35980 0.36424 Eigenvalues --- 0.36898 0.40904 0.41502 0.42028 0.42282 Eigenvalues --- 0.42718 0.43293 0.45038 0.45262 0.45940 Eigenvalues --- 0.46183 0.46692 0.46975 0.47267 0.47430 Eigenvalues --- 0.47917 0.48270 0.49070 0.50126 0.51118 Eigenvalues --- 0.52172 0.53017 0.54607 0.55087 0.59028 Eigenvalues --- 0.62969 0.64527 1.22028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.91423659D-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= 1.41550665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.876838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456002 2.590357 2 9 0 -3.561555 -1.046823 1.719229 3 9 0 -6.947962 -0.992622 -1.521391 4 8 0 -0.807811 0.398151 -1.194916 5 7 0 -2.256764 1.996808 0.866898 6 7 0 1.600790 -1.023311 0.196125 7 7 0 -2.030650 2.790690 -0.215347 8 7 0 -3.938271 3.410148 0.846284 9 7 0 8.794285 0.587416 -1.735567 10 6 0 -1.523848 -0.145814 -0.105969 11 6 0 -0.842235 -1.501018 0.250455 12 6 0 -1.428043 0.829451 1.089769 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970516 15 6 0 0.517352 -1.309155 0.857983 16 6 0 -3.939317 -0.824013 0.435023 17 6 0 -3.439404 -0.163293 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034817 0.121722 20 6 0 -4.766104 -0.362167 -2.155096 21 6 0 -3.399936 2.371781 1.469664 22 6 0 2.418162 -1.093337 2.365033 23 6 0 -5.660593 -0.795968 -1.188472 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138316 -0.426535 1.262542 27 6 0 4.131930 -0.414768 -0.932654 28 6 0 6.369649 -0.127738 0.707304 29 6 0 5.358911 -0.115974 -1.500377 30 6 0 6.490982 0.030039 -0.683437 31 6 0 7.755491 0.336301 -1.260642 32 1 0 -1.480910 -1.969991 1.007470 33 1 0 -0.388113 1.150031 1.199531 34 1 0 -1.755023 0.369030 2.022852 35 1 0 -0.120089 -1.965631 -1.733757 36 1 0 -1.752157 -2.572909 -1.399524 37 1 0 -0.343169 -3.381838 -0.694659 38 1 0 -1.067679 1.334295 -1.263735 39 1 0 -2.718113 0.171288 -2.524768 40 1 0 -5.976004 -1.369981 0.872879 41 1 0 -5.106242 -0.186499 -3.168897 42 1 0 -3.783533 1.870534 2.347727 43 1 0 3.092348 -1.056908 3.208878 44 1 0 -3.189161 4.403553 -0.905318 45 1 0 5.064206 -0.543967 2.339124 46 1 0 3.253683 -0.528100 -1.558717 47 1 0 7.242961 -0.014509 1.340712 48 1 0 5.450962 0.006076 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429322 0.000000 3 F 8.750073 4.687463 0.000000 4 O 4.497810 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382398 8.719632 3.123605 4.944874 7 N 5.805594 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933412 15.822792 9.619167 11.440494 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835613 14 C 3.988469 4.116258 6.372202 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980829 4.315691 16 C 5.210249 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291449 9.970651 4.342722 5.732532 19 C 6.532887 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764467 3.431509 5.731850 4.208838 1.345650 22 C 1.710372 6.014669 10.140943 5.030375 5.800718 23 C 7.480917 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679269 11.131280 5.174391 6.776323 25 C 6.931906 5.057955 6.174826 4.064917 2.089888 26 C 4.687811 8.733903 12.415670 6.486573 7.792068 27 C 4.985240 8.162211 11.110560 5.013049 7.061834 28 C 6.062721 10.024845 13.530480 7.443852 8.885616 29 C 6.297772 9.529273 12.338075 6.195651 8.250233 30 C 6.763725 10.391628 13.503822 7.325946 9.099163 31 C 8.182439 11.784234 14.765688 8.563777 10.369617 32 H 2.792864 2.384936 6.102381 3.303280 4.044404 33 H 3.169926 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442483 4.960948 6.900123 2.520074 5.199010 36 H 4.846371 3.915287 5.432178 3.124236 5.125779 37 H 3.965026 4.651576 7.072138 3.841154 5.918626 38 H 5.097773 4.559299 6.329191 0.973979 2.528328 39 H 6.397136 4.495186 4.500342 2.338638 3.879274 40 H 6.953920 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637910 2.992533 5.760325 4.855219 2.130686 43 H 2.443901 6.818620 11.098983 6.059855 6.589617 44 H 7.884499 6.060819 6.605062 4.668827 3.130900 45 H 4.405046 8.662614 12.625255 6.917919 7.887939 46 H 4.927941 7.580334 10.212284 4.181630 6.528690 47 H 6.755973 10.860318 14.509674 8.450718 9.721866 48 H 7.127422 10.038425 12.483578 6.420994 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269319 0.000000 9 N 7.620515 11.150996 13.294802 0.000000 10 C 3.259544 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608350 1.545997 13 C 4.680499 3.328903 4.134710 11.886407 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484108 3.630465 4.466747 12.256808 2.548544 18 C 1.377974 6.117376 7.906019 6.863426 4.428346 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819289 4.602808 4.891211 13.600069 3.841609 21 C 6.177039 2.211265 1.325373 12.734068 3.512920 22 C 2.318871 6.444839 7.936763 7.764973 4.747957 23 C 7.395707 5.194956 4.979763 14.531227 4.325179 24 C 2.452685 6.938164 8.890291 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995546 9.862953 4.835583 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940556 10.899045 3.515384 7.935303 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079089 8.969867 11.069530 2.592847 8.037530 31 C 6.469239 10.143235 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112230 2.718744 4.223332 9.656489 2.161813 34 H 4.066574 3.309070 3.924192 11.200951 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183570 6.416964 7.837751 10.016563 3.494626 38 H 3.848406 2.036545 4.123304 9.901454 1.933710 39 H 5.242447 3.559115 4.831458 11.546918 2.716140 40 H 7.614853 5.836200 5.196411 15.126032 4.720002 41 H 7.550358 5.200613 5.515587 13.995643 4.713463 42 H 6.480329 3.238616 2.156081 13.286128 3.897750 43 H 3.361928 7.264602 8.658294 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910088 45 H 4.100910 8.245134 9.945260 5.638849 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008136 47 H 5.844814 9.812764 11.704388 3.497487 8.886342 48 H 4.853834 8.324308 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821146 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465129 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841795 5.842314 20 C 4.741351 4.805388 2.441105 4.652804 6.155514 21 C 4.798632 2.532087 3.406113 5.983016 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164349 6.528273 24 C 4.932429 5.641404 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687631 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131985 5.283653 4.131765 28 C 7.355671 7.865526 9.434804 7.672027 5.972255 29 C 6.590749 7.325669 8.410759 6.556569 5.515998 30 C 7.549329 8.154402 9.488154 7.656206 6.312976 31 C 8.920765 9.492361 10.793644 8.952378 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894043 4.204478 3.055636 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671664 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743980 3.893885 2.131671 3.594002 4.909476 40 H 5.173022 5.056530 3.427959 5.629173 6.493658 41 H 5.621537 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866121 3.708871 6.203382 5.552240 43 H 4.942717 5.336938 7.144156 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337550 6.752515 8.532577 6.954184 4.842847 46 H 4.582163 5.547610 6.332911 4.472197 3.733362 47 H 8.292694 8.715592 10.397208 8.667877 6.866072 48 H 7.060872 7.837434 8.700671 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014956 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127123 6.924963 4.114129 4.741284 22 C 6.649438 7.239774 1.376703 8.010787 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147626 25 C 4.567218 4.128237 7.414607 5.156641 4.759712 26 C 9.123935 9.107440 2.503358 10.490176 10.477687 27 C 8.196527 7.623517 2.482287 9.483034 8.981768 28 C 10.336040 10.121249 3.772444 11.691495 11.500144 29 C 9.523872 8.803105 3.759310 10.793022 10.149148 30 C 10.524804 9.993372 4.270600 11.838381 11.359647 31 C 11.873927 11.218385 5.693945 13.172071 12.572917 32 H 2.772134 3.861110 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952236 4.199340 4.726881 4.237147 5.201588 35 H 4.537995 3.777445 4.084468 5.554299 4.932959 36 H 3.347815 2.967000 5.334127 4.131393 3.813417 37 H 4.555319 4.597675 4.284892 5.519714 5.551005 38 H 3.973711 2.853334 4.934917 5.020711 4.165436 39 H 3.352958 1.084760 6.559280 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883597 3.402243 1.083672 42 H 3.308064 4.620577 7.161965 3.951121 5.121115 43 H 7.562595 8.271626 2.221464 8.915798 9.539925 44 H 5.448550 4.657879 8.147882 5.913411 5.173083 45 H 9.206925 9.459391 2.733616 10.582656 10.810461 46 H 7.470061 6.706903 2.674743 8.704365 8.043643 47 H 11.248063 11.131792 4.647523 12.615402 12.512362 48 H 9.895630 8.926793 4.628929 11.105514 10.232299 21 22 23 24 25 21 C 0.000000 22 C 6.830738 0.000000 23 C 4.712843 8.830748 0.000000 24 C 8.028478 2.531810 9.800411 0.000000 25 C 2.088018 7.664148 5.218717 8.241947 0.000000 26 C 8.987503 3.009875 11.079728 1.404596 9.261154 27 C 8.382422 3.777856 9.803278 1.404065 8.287753 28 C 10.113040 4.392573 12.197017 2.426397 10.192283 29 C 9.577446 4.954255 11.044869 2.426744 9.312706 30 C 10.389892 5.209895 12.190082 2.806824 10.223381 31 C 11.663674 6.608817 13.463972 4.230180 11.362724 32 H 4.769409 4.220695 4.865207 5.680620 5.927804 33 H 3.261398 3.777072 6.106432 4.772427 3.893303 34 H 2.650050 4.435209 5.188767 6.037579 4.135317 35 H 6.311295 4.899356 5.688816 4.866764 6.504446 36 H 5.949569 5.809698 4.298596 6.363691 6.447186 37 H 6.865293 4.714223 5.933428 5.295523 7.529824 38 H 3.739955 5.586810 5.063451 5.680930 3.226358 39 H 4.611132 7.203524 3.373345 7.386075 4.187606 40 H 4.581818 8.530245 2.162902 10.014639 5.867473 41 H 5.565296 9.384210 2.144957 9.807374 5.254101 42 H 1.081383 6.873562 4.810228 8.374181 3.149091 43 H 7.545232 1.080707 9.798916 2.938022 8.440641 44 H 3.132581 8.506060 5.763955 8.849564 1.081013 45 H 8.994400 2.702596 11.292863 2.164341 9.474741 46 H 7.864544 4.051346 8.925982 2.148186 7.686446 47 H 10.907899 5.048940 13.172288 3.409714 11.036776 48 H 10.014492 5.899607 11.226350 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747256 5.236946 6.895095 6.474609 7.219550 34 H 6.980624 6.633670 8.245468 7.953391 8.685362 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927985 5.495887 7.831756 6.592446 7.692281 39 H 8.742115 7.057009 9.650033 8.146792 9.392437 40 H 11.161094 10.312260 12.409099 11.648398 12.641515 41 H 11.164508 9.507719 12.112988 10.597564 11.862546 42 H 9.276505 8.867810 10.477175 10.116244 10.869270 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700654 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545928 3.311439 0.000000 34 H 10.061425 2.564597 1.776587 0.000000 35 H 8.218727 3.060422 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513056 1.773174 37 H 8.929343 2.486968 4.912007 4.842231 1.770630 38 H 8.879433 4.030811 2.561922 3.493684 3.465308 39 H 10.550906 4.311897 4.500805 4.652687 3.455698 40 H 14.000616 4.536958 6.138541 4.707789 6.437475 41 H 13.013029 5.810845 6.567360 6.204316 5.485131 42 H 12.187012 4.674183 3.656002 2.544585 6.692943 43 H 6.607764 5.156996 4.584939 5.190083 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822034 6.887342 6.744360 46 H 4.593725 5.575010 4.866902 6.222509 3.671440 47 H 2.674471 8.946558 7.720711 9.031951 8.214240 48 H 2.673212 8.048979 7.046033 8.555315 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119273 4.649125 2.380488 0.000000 40 H 4.944869 6.183330 5.997489 4.953118 0.000000 41 H 4.480572 6.246512 4.717250 2.499215 4.300357 42 H 6.157318 6.977078 4.550392 5.269133 4.181272 43 H 6.856009 5.696110 6.559569 8.254976 9.369627 44 H 7.140046 8.291946 3.748265 4.555938 6.652983 45 H 8.034731 6.818874 7.355846 9.205081 11.167739 46 H 5.409716 4.672019 4.714839 6.089725 9.581678 47 H 9.745074 8.545818 8.813011 10.686415 13.296511 48 H 7.740583 6.970197 6.780480 8.170897 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522582 0.000000 44 H 5.465123 4.165545 9.284428 0.000000 45 H 11.571694 9.171280 2.215357 10.154921 0.000000 46 H 8.520430 8.398581 4.799545 8.139925 4.297837 47 H 13.147965 11.231698 4.669500 11.549593 2.454409 48 H 10.575679 10.629215 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977755753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2672 1917. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000393 -0.000003858 -0.000002000 2 9 -0.000000169 -0.000002999 -0.000002016 3 9 0.000000461 0.000001988 -0.000002404 4 8 0.000000200 0.000001705 0.000000701 5 7 -0.000000142 -0.000001484 0.000003346 6 7 -0.000000002 -0.000000121 -0.000001201 7 7 -0.000000231 0.000000146 0.000004214 8 7 -0.000000117 -0.000001461 0.000005241 9 7 0.000000234 0.000003301 0.000002396 10 6 0.000000190 0.000000099 -0.000000253 11 6 0.000000155 -0.000000579 -0.000002382 12 6 -0.000000156 -0.000001808 0.000001311 13 6 0.000000336 0.000000524 -0.000000684 14 6 0.000000305 0.000001517 -0.000003790 15 6 0.000000002 -0.000001594 -0.000001882 16 6 -0.000000389 -0.000001123 -0.000001507 17 6 0.000000046 0.000002658 -0.000000993 18 6 -0.000000118 -0.000001372 -0.000000907 19 6 0.000000042 -0.000000504 -0.000002488 20 6 0.000000144 0.000003061 -0.000000990 21 6 -0.000000637 -0.000002788 0.000003188 22 6 -0.000000274 -0.000003908 -0.000001254 23 6 0.000000205 0.000001509 -0.000001852 24 6 -0.000000065 -0.000000483 -0.000000147 25 6 -0.000000364 0.000000039 0.000005465 26 6 -0.000000146 -0.000001728 0.000000258 27 6 0.000000185 0.000001727 0.000000111 28 6 -0.000000091 -0.000000741 0.000000786 29 6 0.000000338 0.000002720 0.000000830 30 6 0.000000127 0.000001474 0.000001130 31 6 -0.000000025 0.000002478 0.000001951 32 1 -0.000000073 -0.000001733 -0.000003182 33 1 -0.000000225 -0.000001998 0.000001976 34 1 -0.000000350 -0.000003429 0.000000542 35 1 0.000000360 0.000002739 -0.000002982 36 1 0.000000293 0.000002105 -0.000004225 37 1 0.000000297 0.000001068 -0.000005284 38 1 0.000000044 0.000001980 0.000002194 39 1 0.000000433 0.000003862 0.000000052 40 1 0.000000003 -0.000001800 -0.000002898 41 1 0.000000525 0.000004731 -0.000000838 42 1 -0.000000462 -0.000004061 0.000002620 43 1 -0.000000394 -0.000005014 -0.000001043 44 1 -0.000000146 0.000001232 0.000006773 45 1 -0.000000324 -0.000003469 0.000000056 46 1 0.000000242 0.000002678 -0.000000191 47 1 -0.000000225 -0.000001727 0.000001226 48 1 0.000000348 0.000004439 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000056 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= -2.27D-11 DEPred=-5.88D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00236 0.00309 0.00491 0.00535 Eigenvalues --- 0.00729 0.00991 0.01319 0.01400 0.01544 Eigenvalues --- 0.01624 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02152 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02273 0.02352 Eigenvalues --- 0.02432 0.02464 0.02762 0.02859 0.03878 Eigenvalues --- 0.04210 0.04954 0.05144 0.05402 0.05629 Eigenvalues --- 0.05653 0.05688 0.05950 0.06439 0.06838 Eigenvalues --- 0.07712 0.07812 0.08359 0.09249 0.12740 Eigenvalues --- 0.14519 0.15312 0.15816 0.15986 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16021 0.16055 0.16136 0.16381 0.17385 Eigenvalues --- 0.17715 0.19041 0.19386 0.20936 0.21993 Eigenvalues --- 0.22482 0.22821 0.23163 0.23509 0.23864 Eigenvalues --- 0.24032 0.24475 0.24604 0.24890 0.24979 Eigenvalues --- 0.25060 0.25414 0.25885 0.26231 0.27003 Eigenvalues --- 0.27366 0.28319 0.29292 0.30104 0.30932 Eigenvalues --- 0.32242 0.32952 0.33556 0.33860 0.34333 Eigenvalues --- 0.34482 0.34567 0.34588 0.34872 0.35244 Eigenvalues --- 0.35327 0.35376 0.35394 0.35536 0.35575 Eigenvalues --- 0.35637 0.35727 0.35888 0.35977 0.36430 Eigenvalues --- 0.36903 0.40899 0.41509 0.41993 0.42282 Eigenvalues --- 0.42665 0.43317 0.44955 0.45301 0.46010 Eigenvalues --- 0.46201 0.46694 0.46980 0.47270 0.47440 Eigenvalues --- 0.47922 0.48280 0.49075 0.50149 0.51208 Eigenvalues --- 0.52188 0.53039 0.54612 0.55059 0.59044 Eigenvalues --- 0.62993 0.64488 1.22010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.48933622D-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= 1.41952857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 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0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.572440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761942 -1.455993 2.590363 2 9 0 -3.561563 -1.046822 1.719227 3 9 0 -6.947955 -0.992623 -1.521408 4 8 0 -0.807807 0.398152 -1.194907 5 7 0 -2.256769 1.996808 0.866903 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030653 2.790690 -0.215341 8 7 0 -3.938276 3.410149 0.846286 9 7 0 8.794282 0.587411 -1.735579 10 6 0 -1.523847 -0.145813 -0.105962 11 6 0 -0.842235 -1.501016 0.250462 12 6 0 -1.428047 0.829452 1.089776 13 6 0 -2.985932 -0.386784 -0.484952 14 6 0 -0.760049 -2.410791 -0.970508 15 6 0 0.517353 -1.309153 0.857989 16 6 0 -3.939319 -0.824013 0.435019 17 6 0 -3.439396 -0.163294 -1.786868 18 6 0 2.690200 -0.895048 1.030123 19 6 0 -5.271887 -1.034818 0.121712 20 6 0 -4.766095 -0.362168 -2.155104 21 6 0 -3.399945 2.371778 1.469664 22 6 0 2.418166 -1.093335 2.365035 23 6 0 -5.660587 -0.795969 -1.188484 24 6 0 3.998431 -0.576513 0.455658 25 6 0 -3.068446 3.618055 -0.172506 26 6 0 5.138318 -0.426537 1.262538 27 6 0 4.131928 -0.414767 -0.932656 28 6 0 6.369651 -0.127742 0.707298 29 6 0 5.358908 -0.115974 -1.500381 30 6 0 6.490981 0.030037 -0.683444 31 6 0 7.755488 0.336297 -1.260651 32 1 0 -1.480910 -1.969988 1.007479 33 1 0 -0.388118 1.150032 1.199543 34 1 0 -1.755031 0.369029 2.022858 35 1 0 -0.120091 -1.965632 -1.733750 36 1 0 -1.752160 -2.572909 -1.399514 37 1 0 -0.343171 -3.381838 -0.694650 38 1 0 -1.067676 1.334297 -1.263726 39 1 0 -2.718102 0.171288 -2.524767 40 1 0 -5.976007 -1.369982 0.872867 41 1 0 -5.106228 -0.186500 -3.168906 42 1 0 -3.783545 1.870530 2.347724 43 1 0 3.092354 -1.056907 3.208879 44 1 0 -3.189160 4.403556 -0.905313 45 1 0 5.064211 -0.543970 2.339120 46 1 0 3.253679 -0.528097 -1.558716 47 1 0 7.242965 -0.014515 1.340703 48 1 0 5.450957 0.006077 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.750079 4.687463 0.000000 4 O 4.497803 4.261842 6.304148 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382404 8.719628 3.123599 4.944877 7 N 5.805591 4.562098 6.340279 2.859919 1.361114 8 N 6.986644 4.557250 5.835113 4.799836 2.196684 9 N 9.349212 12.933418 15.822782 9.619161 11.440500 10 C 3.769824 2.880177 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988471 4.116256 6.372195 2.818297 5.004316 15 C 1.755707 4.177093 7.841719 2.980825 4.315694 16 C 5.210256 1.357031 3.592760 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291457 9.970650 4.342715 5.732537 19 C 6.532895 2.340386 2.347516 4.869795 4.340161 20 C 7.367164 4.114619 2.357872 4.143442 4.581922 21 C 5.764469 3.431506 5.731849 4.208838 1.345650 22 C 1.710372 6.014681 10.140947 5.030369 5.800724 23 C 7.480922 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679277 11.131276 5.174384 6.776328 25 C 6.931903 5.057954 6.174827 4.064919 2.089888 26 C 4.687811 8.733914 12.415668 6.486567 7.792076 27 C 4.985240 8.162216 11.110552 5.013042 7.061838 28 C 6.062722 10.024855 13.530476 7.443846 8.885624 29 C 6.297772 9.529279 12.338065 6.195644 8.250238 30 C 6.763725 10.391635 13.503815 7.325940 9.099170 31 C 8.182439 11.784241 14.765679 8.563771 10.369623 32 H 2.792865 2.384939 6.102385 3.303280 4.044402 33 H 3.169919 3.894482 7.417952 2.544573 2.078349 34 H 3.160367 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900113 2.520075 5.199011 36 H 4.846372 3.915281 5.432168 3.124240 5.125777 37 H 3.965030 4.651574 7.072132 3.841154 5.918626 38 H 5.097766 4.559299 6.329190 0.973979 2.528328 39 H 6.397133 4.495187 4.500342 2.338638 3.879276 40 H 6.953931 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401297 42 H 5.637914 2.992529 5.760323 4.855219 2.130686 43 H 2.443901 6.818634 11.098989 6.059849 6.589624 44 H 7.884496 6.060818 6.605064 4.668829 3.130901 45 H 4.405046 8.662627 12.625257 6.917913 7.887948 46 H 4.927941 7.580337 10.212273 4.181622 6.528692 47 H 6.755973 10.860329 14.509672 8.450712 9.721875 48 H 7.127422 10.038429 12.483565 6.420987 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620514 11.150999 13.294807 0.000000 10 C 3.259542 2.981923 4.402397 10.471727 0.000000 11 C 2.489885 4.477506 5.836096 10.058248 1.558272 12 C 3.661309 2.431650 3.608397 10.608357 1.545998 13 C 4.680497 3.328903 4.134713 11.886403 1.529507 14 C 2.976526 5.407413 6.876424 10.042898 2.541840 15 C 1.301384 4.945006 6.490345 8.878688 2.539500 16 C 5.548838 4.139089 4.254088 12.994161 2.566539 17 C 5.484102 3.630465 4.466751 12.256797 2.548544 18 C 1.377974 6.117377 7.906023 6.863425 4.428345 19 C 6.873089 5.025307 4.696941 14.280696 3.858752 20 C 6.819283 4.602807 4.891216 13.600057 3.841609 21 C 6.177043 2.211264 1.325373 12.734077 3.512919 22 C 2.318871 6.444841 7.936770 7.764973 4.747957 23 C 7.395704 5.194955 4.979766 14.531219 4.325179 24 C 2.452685 6.938166 8.890296 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069019 26 C 3.742656 7.995550 9.862960 4.835583 6.807059 27 C 2.837452 6.983330 9.106196 4.835969 5.722198 28 C 4.879075 8.940560 10.899053 3.515384 7.935303 29 C 4.221949 8.043981 10.216556 3.514522 7.022650 30 C 5.079089 8.969870 11.069536 2.592846 8.037529 31 C 6.469239 10.143238 12.273217 1.169490 9.363322 32 H 3.324359 4.945863 5.916967 10.938200 2.137571 33 H 3.112236 2.718745 4.223332 9.656499 2.161814 34 H 4.066581 3.309070 3.924192 11.200962 2.202359 35 H 2.752060 5.345878 7.080546 9.272760 2.816374 36 H 4.023631 5.499820 6.754236 11.014899 2.759746 37 H 3.183571 6.416964 7.837751 10.016562 3.494625 38 H 3.848401 2.036545 4.123306 9.901450 1.933709 39 H 5.242438 3.559116 4.831464 11.546903 2.716139 40 H 7.614855 5.836198 5.196412 15.126032 4.720003 41 H 7.550351 5.200613 5.515592 13.995627 4.713463 42 H 6.480334 3.238616 2.156081 13.286139 3.897749 43 H 3.361928 7.264605 8.658302 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910090 45 H 4.100910 8.245139 9.945269 5.638849 7.038428 46 H 2.461048 6.383038 8.545059 5.654549 5.008133 47 H 5.844814 9.812769 11.704397 3.497487 8.886342 48 H 4.853834 8.324308 10.556849 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501460 2.900334 3.863582 2.487723 0.000000 16 C 3.175583 3.077197 1.395158 3.821142 4.502910 17 C 3.561666 3.647759 1.396625 3.591182 4.895317 18 C 3.667856 4.465134 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841789 5.842317 20 C 4.741350 4.805389 2.441105 4.652798 6.155513 21 C 4.798632 2.532087 3.406112 5.983014 5.410048 22 C 3.907408 4.485170 6.150278 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164343 6.528274 24 C 4.932429 5.641410 7.049969 5.295438 3.580018 25 C 5.598197 3.472834 4.017856 6.504805 6.180393 26 C 6.160018 6.687639 8.310159 6.611694 4.721863 27 C 5.227046 6.045795 7.131981 5.283653 4.131765 28 C 7.355670 7.865533 9.434803 7.672026 5.972255 29 C 6.590749 7.325674 8.410754 6.556569 5.515998 30 C 7.549328 8.154408 9.488151 7.656206 6.312976 31 C 8.920764 9.492367 10.793640 8.952377 7.719245 32 H 1.095862 2.801148 2.645558 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186516 2.642751 34 H 2.733433 1.090664 2.894043 4.204477 3.055642 35 H 2.162049 4.182767 3.502185 1.090986 2.748528 36 H 2.167796 4.228200 2.671658 1.092983 3.441524 37 H 2.163282 4.700648 3.999813 1.092162 2.728958 38 H 3.222203 2.433867 2.692269 3.769124 3.741900 39 H 3.743979 3.893885 2.131671 3.593998 4.909472 40 H 5.173024 5.056530 3.427959 5.629168 6.493663 41 H 5.621536 5.718177 3.426278 5.354409 7.007204 42 H 4.941370 2.866120 3.708869 6.203378 5.552245 43 H 4.942717 5.336944 7.144159 5.843054 3.495846 44 H 6.458161 4.456021 4.813041 7.234650 7.034381 45 H 6.337550 6.752523 8.532578 6.954183 4.842847 46 H 4.582163 5.547613 6.332905 4.472197 3.733362 47 H 8.292694 8.715601 10.397208 8.667876 6.866072 48 H 7.060872 7.837438 8.700665 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656555 6.785488 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757825 1.391143 8.125636 2.427380 0.000000 21 C 3.402131 4.127123 6.924970 4.114126 4.741283 22 C 6.649445 7.239773 1.376703 8.010795 8.519382 23 C 2.366286 2.385798 8.641046 1.387354 1.386598 24 C 7.941635 7.779521 1.463879 9.287645 9.147619 25 C 4.567218 4.128240 7.414608 5.156641 4.759714 26 C 9.123940 9.107434 2.503358 10.490179 10.477682 27 C 8.196527 7.623508 2.482287 9.483032 8.981757 28 C 10.336044 10.121242 3.772444 11.691497 11.500137 29 C 9.523871 8.803094 3.759310 10.793019 10.149136 30 C 10.524805 9.993363 4.270600 11.838380 11.359637 31 C 11.873927 11.218375 5.693944 13.172069 12.572906 32 H 2.772138 3.861112 4.307455 4.003827 4.835231 33 H 4.134293 4.466964 3.699608 5.457699 5.719011 34 H 2.952236 4.199341 4.726890 4.237147 5.201588 35 H 4.537990 3.777437 4.084468 5.554291 4.932949 36 H 3.347808 2.966994 5.334127 4.131384 3.813411 37 H 4.555316 4.597671 4.284892 5.519710 5.550999 38 H 3.973710 2.853333 4.934912 5.020710 4.165435 39 H 3.352958 1.084760 6.559272 3.870447 2.148372 40 H 2.153576 3.868421 8.680636 1.082753 3.412943 41 H 3.841403 2.165386 8.883591 3.402243 1.083672 42 H 3.308061 4.620577 7.161974 3.951118 5.121113 43 H 7.562603 8.271626 2.221464 8.915807 9.539926 44 H 5.448551 4.657883 8.147882 5.913412 5.173087 45 H 9.206931 9.459388 2.733616 10.582663 10.810459 46 H 7.470059 6.706892 2.674743 8.704360 8.043631 47 H 11.248068 11.131787 4.647522 12.615406 12.512356 48 H 9.895627 8.926780 4.628929 11.105508 10.232284 21 22 23 24 25 21 C 0.000000 22 C 6.830747 0.000000 23 C 4.712842 8.830752 0.000000 24 C 8.028486 2.531810 9.800408 0.000000 25 C 2.088018 7.664152 5.218718 8.241950 0.000000 26 C 8.987514 3.009875 11.079727 1.404596 9.261159 27 C 8.382427 3.777856 9.803271 1.404065 8.287754 28 C 10.113051 4.392573 12.197014 2.426397 10.192288 29 C 9.577451 4.954255 11.044861 2.426744 9.312707 30 C 10.389900 5.209895 12.190076 2.806824 10.223384 31 C 11.663682 6.608817 13.463964 4.230180 11.362726 32 H 4.769407 4.220695 4.865211 5.680621 5.927804 33 H 3.261399 3.777076 6.106433 4.772435 3.893303 34 H 2.650050 4.435219 5.188767 6.037589 4.135317 35 H 6.311293 4.899356 5.688807 4.866763 6.504447 36 H 5.949564 5.809697 4.298588 6.363690 6.447185 37 H 6.865291 4.714223 5.933423 5.295523 7.529825 38 H 3.739955 5.586806 5.063450 5.680925 3.226359 39 H 4.611133 7.203519 3.373345 7.386065 4.187610 40 H 4.581815 8.530255 2.162902 10.014643 5.867472 41 H 5.565296 9.384208 2.144957 9.807364 5.254104 42 H 1.081383 6.873573 4.810226 8.374191 3.149091 43 H 7.545243 1.080707 9.798922 2.938022 8.440645 44 H 3.132581 8.506062 5.763957 8.849564 1.081013 45 H 8.994413 2.702597 11.292865 2.164341 9.474747 46 H 7.864545 4.051345 8.925972 2.148186 7.686444 47 H 10.907912 5.048940 13.172286 3.409714 11.036782 48 H 10.014496 5.899607 11.226339 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747264 5.236954 6.895104 6.474618 7.219559 34 H 6.980636 6.633678 8.245480 7.953400 8.685372 35 H 6.244792 4.596368 7.173096 5.787498 6.985135 36 H 7.692342 6.284745 8.739640 7.524227 8.673952 37 H 6.527718 5.374632 7.590558 6.620330 7.638497 38 H 6.927980 5.495882 7.831751 6.592441 7.692276 39 H 8.742106 7.056996 9.650022 8.146777 9.392424 40 H 11.161101 10.312260 12.409104 11.648397 12.641517 41 H 11.164500 9.507705 12.112977 10.597548 11.862532 42 H 9.276518 8.867817 10.477189 10.116252 10.869281 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764434 10.700656 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545938 3.311436 0.000000 34 H 10.061435 2.564593 1.776587 0.000000 35 H 8.218726 3.060422 4.287587 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513052 1.773174 37 H 8.929343 2.486968 4.912009 4.842231 1.770630 38 H 8.879428 4.030810 2.561922 3.493684 3.465309 39 H 10.550892 4.311899 4.500806 4.652687 3.455690 40 H 14.000616 4.536963 6.138541 4.707789 6.437469 41 H 13.013013 5.810848 6.567361 6.204317 5.485121 42 H 12.187023 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156997 4.584943 5.190094 5.964491 44 H 11.681361 6.870150 4.781388 5.187322 7.118430 45 H 4.579978 6.829744 5.822042 6.887354 6.744359 46 H 4.593724 5.575011 4.866909 6.222514 3.671440 47 H 2.674471 8.946558 7.720721 9.031964 8.214238 48 H 2.673212 8.048979 7.046042 8.555322 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119271 4.649121 2.380488 0.000000 40 H 4.944860 6.183326 5.997488 4.953118 0.000000 41 H 4.480566 6.246507 4.717249 2.499215 4.300357 42 H 6.157310 6.977075 4.550391 5.269133 4.181269 43 H 6.856009 5.696110 6.559565 8.254972 9.369639 44 H 7.140047 8.291947 3.748267 4.555944 6.652983 45 H 8.034730 6.818873 7.355843 9.205074 11.167749 46 H 5.409716 4.672021 4.714832 6.089710 9.581674 47 H 9.745072 8.545816 8.813007 10.686404 13.296518 48 H 7.740582 6.970198 6.780474 8.170881 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522597 0.000000 44 H 5.465128 4.165545 9.284430 0.000000 45 H 11.571688 9.171296 2.215357 10.154924 0.000000 46 H 8.520414 8.398584 4.799545 8.139921 4.297837 47 H 13.147955 11.231714 4.669500 11.549596 2.454409 48 H 10.575660 10.629221 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935733 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977037977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2672 1917. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000004406 -0.000002070 2 9 -0.000000197 -0.000003013 -0.000002056 3 9 0.000000049 0.000001936 -0.000002483 4 8 0.000000078 0.000001955 0.000000711 5 7 -0.000000472 -0.000001652 0.000002906 6 7 0.000000025 -0.000000374 -0.000001235 7 7 -0.000000038 0.000000275 0.000004395 8 7 -0.000000546 -0.000001876 0.000004883 9 7 0.000000178 0.000003309 0.000002425 10 6 -0.000000179 -0.000000036 -0.000000284 11 6 -0.000000044 -0.000000430 -0.000002327 12 6 -0.000000257 -0.000001985 0.000001231 13 6 -0.000000144 0.000000565 -0.000000991 14 6 0.000000261 0.000001450 -0.000003788 15 6 -0.000000155 -0.000001135 -0.000001854 16 6 0.000000357 -0.000000838 -0.000001949 17 6 0.000000445 0.000002584 -0.000000237 18 6 -0.000000024 -0.000001639 -0.000000780 19 6 0.000000024 -0.000000605 -0.000002092 20 6 0.000000532 0.000003178 -0.000001187 21 6 -0.000000120 -0.000002399 0.000003768 22 6 -0.000000342 -0.000003439 -0.000001196 23 6 0.000000217 0.000001501 -0.000001940 24 6 -0.000000049 -0.000000542 -0.000000175 25 6 -0.000000079 0.000000067 0.000005616 26 6 -0.000000187 -0.000001730 0.000000253 27 6 0.000000118 0.000001727 0.000000157 28 6 -0.000000129 -0.000000779 0.000001014 29 6 0.000000100 0.000002713 0.000000713 30 6 0.000000055 0.000001470 0.000001244 31 6 0.000000350 0.000002520 0.000001764 32 1 0.000000010 -0.000001753 -0.000003209 33 1 -0.000000302 -0.000001929 0.000001964 34 1 -0.000000320 -0.000003349 0.000000478 35 1 0.000000368 0.000002731 -0.000003000 36 1 0.000000432 0.000002096 -0.000004178 37 1 0.000000322 0.000001042 -0.000005307 38 1 0.000000144 0.000001910 0.000002122 39 1 0.000000272 0.000003812 0.000000099 40 1 -0.000000092 -0.000001832 -0.000002856 41 1 0.000000427 0.000004726 -0.000000909 42 1 -0.000000481 -0.000004028 0.000002640 43 1 -0.000000430 -0.000004947 -0.000001077 44 1 -0.000000164 0.000001203 0.000006765 45 1 -0.000000310 -0.000003454 0.000000048 46 1 0.000000272 0.000002673 -0.000000197 47 1 -0.000000190 -0.000001718 0.000001230 48 1 0.000000377 0.000004445 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006765 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000060 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 3.46D-11 DEPred=-5.57D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00312 0.00490 0.00541 Eigenvalues --- 0.00725 0.00991 0.01320 0.01399 0.01544 Eigenvalues --- 0.01627 0.01805 0.01912 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02152 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02273 0.02351 Eigenvalues --- 0.02431 0.02464 0.02748 0.02878 0.03887 Eigenvalues --- 0.04243 0.04955 0.05143 0.05404 0.05628 Eigenvalues --- 0.05656 0.05693 0.05952 0.06451 0.06860 Eigenvalues --- 0.07728 0.07796 0.08360 0.09261 0.12745 Eigenvalues --- 0.14511 0.15322 0.15822 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16021 0.16057 0.16137 0.16377 0.17341 Eigenvalues --- 0.17696 0.19042 0.19405 0.20931 0.21993 Eigenvalues --- 0.22479 0.22821 0.23153 0.23526 0.23873 Eigenvalues --- 0.24034 0.24474 0.24600 0.24895 0.24980 Eigenvalues --- 0.25067 0.25410 0.25900 0.26247 0.27007 Eigenvalues --- 0.27353 0.28322 0.29283 0.30124 0.30952 Eigenvalues --- 0.32230 0.32962 0.33555 0.33883 0.34330 Eigenvalues --- 0.34481 0.34566 0.34585 0.34876 0.35242 Eigenvalues --- 0.35331 0.35376 0.35394 0.35535 0.35575 Eigenvalues --- 0.35636 0.35720 0.35887 0.35975 0.36404 Eigenvalues --- 0.36865 0.40901 0.41504 0.42057 0.42290 Eigenvalues --- 0.42687 0.43250 0.45092 0.45272 0.46066 Eigenvalues --- 0.46277 0.46694 0.46985 0.47319 0.47437 Eigenvalues --- 0.47928 0.48319 0.49106 0.50182 0.51149 Eigenvalues --- 0.52222 0.53043 0.54612 0.55209 0.59047 Eigenvalues --- 0.62982 0.64413 1.22020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.84850952D-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= 1.41767754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12956 D3 -0.00648 -0.00000 0.00000 -0.00001 -0.00001 -0.00649 D4 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04827 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D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.828361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456002 2.590357 2 9 0 -3.561554 -1.046823 1.719228 3 9 0 -6.947963 -0.992622 -1.521390 4 8 0 -0.807811 0.398151 -1.194916 5 7 0 -2.256764 1.996808 0.866898 6 7 0 1.600790 -1.023311 0.196125 7 7 0 -2.030650 2.790689 -0.215348 8 7 0 -3.938271 3.410148 0.846284 9 7 0 8.794286 0.587416 -1.735567 10 6 0 -1.523848 -0.145814 -0.105969 11 6 0 -0.842235 -1.501018 0.250454 12 6 0 -1.428043 0.829451 1.089768 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970516 15 6 0 0.517352 -1.309155 0.857983 16 6 0 -3.939317 -0.824013 0.435023 17 6 0 -3.439404 -0.163293 -1.786866 18 6 0 2.690199 -0.895050 1.030121 19 6 0 -5.271886 -1.034817 0.121722 20 6 0 -4.766105 -0.362166 -2.155096 21 6 0 -3.399935 2.371781 1.469664 22 6 0 2.418162 -1.093336 2.365033 23 6 0 -5.660593 -0.795968 -1.188472 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618053 -0.172510 26 6 0 5.138316 -0.426536 1.262542 27 6 0 4.131930 -0.414767 -0.932654 28 6 0 6.369650 -0.127739 0.707304 29 6 0 5.358911 -0.115973 -1.500377 30 6 0 6.490982 0.030039 -0.683437 31 6 0 7.755491 0.336301 -1.260642 32 1 0 -1.480910 -1.969991 1.007470 33 1 0 -0.388113 1.150031 1.199531 34 1 0 -1.755023 0.369030 2.022852 35 1 0 -0.120089 -1.965631 -1.733757 36 1 0 -1.752157 -2.572909 -1.399524 37 1 0 -0.343169 -3.381838 -0.694659 38 1 0 -1.067679 1.334295 -1.263735 39 1 0 -2.718113 0.171288 -2.524768 40 1 0 -5.976003 -1.369981 0.872880 41 1 0 -5.106243 -0.186498 -3.168897 42 1 0 -3.783532 1.870534 2.347727 43 1 0 3.092348 -1.056908 3.208878 44 1 0 -3.189161 4.403552 -0.905319 45 1 0 5.064206 -0.543968 2.339124 46 1 0 3.253683 -0.528099 -1.558717 47 1 0 7.242961 -0.014511 1.340712 48 1 0 5.450962 0.006078 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429321 0.000000 3 F 8.750073 4.687463 0.000000 4 O 4.497810 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382397 8.719632 3.123605 4.944874 7 N 5.805594 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933411 15.822793 9.619167 11.440494 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116257 6.372202 2.818296 5.004316 15 C 1.755707 4.177085 7.841718 2.980829 4.315691 16 C 5.210248 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291448 9.970651 4.342722 5.732532 19 C 6.532886 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431509 5.731851 4.208838 1.345650 22 C 1.710372 6.014668 10.140943 5.030375 5.800718 23 C 7.480917 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679268 11.131280 5.174391 6.776323 25 C 6.931905 5.057955 6.174825 4.064917 2.089888 26 C 4.687811 8.733903 12.415670 6.486573 7.792068 27 C 4.985240 8.162210 11.110561 5.013049 7.061834 28 C 6.062721 10.024845 13.530480 7.443853 8.885616 29 C 6.297772 9.529273 12.338075 6.195651 8.250233 30 C 6.763725 10.391627 13.503823 7.325947 9.099163 31 C 8.182439 11.784234 14.765689 8.563777 10.369617 32 H 2.792864 2.384935 6.102380 3.303280 4.044403 33 H 3.169926 3.894481 7.417951 2.544572 2.078348 34 H 3.160364 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960947 6.900124 2.520074 5.199011 36 H 4.846371 3.915287 5.432178 3.124236 5.125779 37 H 3.965027 4.651575 7.072138 3.841154 5.918626 38 H 5.097773 4.559299 6.329191 0.973979 2.528328 39 H 6.397136 4.495186 4.500342 2.338638 3.879274 40 H 6.953919 2.578818 2.611444 5.840572 5.016777 41 H 8.319627 5.198075 2.599239 4.766018 5.401295 42 H 5.637909 2.992534 5.760326 4.855219 2.130686 43 H 2.443901 6.818619 11.098983 6.059855 6.589617 44 H 7.884499 6.060818 6.605061 4.668826 3.130900 45 H 4.405046 8.662613 12.625255 6.917919 7.887940 46 H 4.927941 7.580334 10.212285 4.181629 6.528690 47 H 6.755972 10.860318 14.509675 8.450718 9.721866 48 H 7.127422 10.038425 12.483579 6.420993 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124567 2.269319 0.000000 9 N 7.620515 11.150996 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836094 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608350 1.545997 13 C 4.680499 3.328903 4.134710 11.886407 1.529507 14 C 2.976526 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490341 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484108 3.630464 4.466746 12.256809 2.548544 18 C 1.377974 6.117375 7.906019 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280699 3.858752 20 C 6.819289 4.602807 4.891211 13.600070 3.841609 21 C 6.177039 2.211265 1.325373 12.734068 3.512920 22 C 2.318871 6.444839 7.936763 7.764973 4.747956 23 C 7.395707 5.194956 4.979763 14.531228 4.325179 24 C 2.452685 6.938164 8.890291 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069017 26 C 3.742656 7.995547 9.862953 4.835584 6.807059 27 C 2.837453 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940557 10.899045 3.515384 7.935303 29 C 4.221949 8.043979 10.216552 3.514522 7.022651 30 C 5.079090 8.969867 11.069530 2.592847 8.037530 31 C 6.469239 10.143235 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656489 2.161814 34 H 4.066574 3.309070 3.924192 11.200951 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848406 2.036544 4.123304 9.901455 1.933710 39 H 5.242447 3.559114 4.831458 11.546919 2.716139 40 H 7.614852 5.836200 5.196412 15.126032 4.720002 41 H 7.550359 5.200612 5.515586 13.995644 4.713463 42 H 6.480329 3.238616 2.156081 13.286128 3.897751 43 H 3.361928 7.264602 8.658293 7.724210 5.755655 44 H 7.321725 2.102269 2.148518 12.603778 4.910088 45 H 4.100910 8.245135 9.945260 5.638850 7.038427 46 H 2.461048 6.383038 8.545058 5.654549 5.008135 47 H 5.844814 9.812764 11.704388 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821146 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465128 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841795 5.842313 20 C 4.741351 4.805388 2.441105 4.652804 6.155514 21 C 4.798632 2.532087 3.406113 5.983016 5.410045 22 C 3.907408 4.485164 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795742 5.164349 6.528273 24 C 4.932430 5.641403 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017854 6.504804 6.180391 26 C 6.160018 6.687631 8.310160 6.611695 4.721863 27 C 5.227046 6.045789 7.131985 5.283654 4.131765 28 C 7.355671 7.865526 9.434804 7.672027 5.972255 29 C 6.590750 7.325669 8.410759 6.556570 5.515998 30 C 7.549329 8.154402 9.488155 7.656207 6.312976 31 C 8.920765 9.492361 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894042 4.204478 3.055636 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671664 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743980 3.893884 2.131671 3.594003 4.909476 40 H 5.173022 5.056530 3.427959 5.629173 6.493657 41 H 5.621537 5.718176 3.426277 5.354416 7.007206 42 H 4.941371 2.866121 3.708871 6.203382 5.552240 43 H 4.942717 5.336938 7.144156 5.843055 3.495846 44 H 6.458159 4.456020 4.813038 7.234648 7.034380 45 H 6.337550 6.752515 8.532577 6.954184 4.842847 46 H 4.582163 5.547610 6.332911 4.472197 3.733362 47 H 8.292694 8.715593 10.397209 8.667877 6.866072 48 H 7.060873 7.837433 8.700671 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014956 0.000000 20 C 2.757824 1.391143 8.125641 2.427381 0.000000 21 C 3.402134 4.127123 6.924963 4.114129 4.741284 22 C 6.649437 7.239774 1.376703 8.010787 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779528 1.463879 9.287644 9.147626 25 C 4.567217 4.128236 7.414606 5.156640 4.759711 26 C 9.123935 9.107440 2.503358 10.490176 10.477688 27 C 8.196527 7.623518 2.482287 9.483034 8.981768 28 C 10.336040 10.121249 3.772444 11.691495 11.500144 29 C 9.523872 8.803106 3.759310 10.793023 10.149149 30 C 10.524804 9.993373 4.270600 11.838381 11.359648 31 C 11.873927 11.218386 5.693945 13.172071 12.572918 32 H 2.772133 3.861110 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952236 4.199340 4.726881 4.237146 5.201587 35 H 4.537995 3.777446 4.084469 5.554299 4.932960 36 H 3.347815 2.967000 5.334127 4.131393 3.813418 37 H 4.555319 4.597676 4.284892 5.519714 5.551005 38 H 3.973711 2.853334 4.934917 5.020712 4.165436 39 H 3.352958 1.084760 6.559280 3.870447 2.148371 40 H 2.153576 3.868421 8.680630 1.082753 3.412944 41 H 3.841403 2.165386 8.883597 3.402243 1.083672 42 H 3.308065 4.620578 7.161964 3.951122 5.121115 43 H 7.562594 8.271626 2.221464 8.915797 9.539925 44 H 5.448550 4.657878 8.147882 5.913410 5.173081 45 H 9.206924 9.459392 2.733616 10.582656 10.810461 46 H 7.470061 6.706904 2.674743 8.704365 8.043644 47 H 11.248063 11.131793 4.647522 12.615402 12.512362 48 H 9.895630 8.926793 4.628929 11.105514 10.232299 21 22 23 24 25 21 C 0.000000 22 C 6.830738 0.000000 23 C 4.712844 8.830748 0.000000 24 C 8.028478 2.531810 9.800411 0.000000 25 C 2.088018 7.664148 5.218717 8.241947 0.000000 26 C 8.987503 3.009875 11.079728 1.404596 9.261154 27 C 8.382421 3.777856 9.803279 1.404065 8.287753 28 C 10.113040 4.392573 12.197017 2.426397 10.192284 29 C 9.577445 4.954255 11.044870 2.426744 9.312706 30 C 10.389892 5.209895 12.190083 2.806824 10.223381 31 C 11.663674 6.608817 13.463972 4.230180 11.362724 32 H 4.769409 4.220695 4.865207 5.680620 5.927803 33 H 3.261398 3.777072 6.106432 4.772427 3.893302 34 H 2.650050 4.435208 5.188767 6.037579 4.135317 35 H 6.311295 4.899356 5.688817 4.866764 6.504446 36 H 5.949569 5.809698 4.298597 6.363691 6.447185 37 H 6.865293 4.714223 5.933428 5.295523 7.529824 38 H 3.739955 5.586810 5.063452 5.680930 3.226357 39 H 4.611132 7.203524 3.373345 7.386076 4.187605 40 H 4.581819 8.530244 2.162902 10.014639 5.867472 41 H 5.565296 9.384210 2.144957 9.807374 5.254100 42 H 1.081383 6.873561 4.810228 8.374180 3.149091 43 H 7.545231 1.080707 9.798916 2.938022 8.440640 44 H 3.132581 8.506060 5.763954 8.849564 1.081013 45 H 8.994401 2.702596 11.292863 2.164341 9.474741 46 H 7.864543 4.051346 8.925982 2.148186 7.686445 47 H 10.907899 5.048939 13.172288 3.409714 11.036777 48 H 10.014491 5.899607 11.226351 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747256 5.236946 6.895095 6.474609 7.219550 34 H 6.980624 6.633669 8.245468 7.953391 8.685362 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590560 6.620331 7.638498 38 H 6.927985 5.495887 7.831756 6.592446 7.692281 39 H 8.742116 7.057010 9.650033 8.146792 9.392438 40 H 11.161094 10.312260 12.409098 11.648398 12.641515 41 H 11.164508 9.507719 12.112988 10.597565 11.862547 42 H 9.276504 8.867810 10.477174 10.116244 10.869270 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545928 3.311439 0.000000 34 H 10.061425 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912007 4.842231 1.770630 38 H 8.879433 4.030811 2.561922 3.493684 3.465309 39 H 10.550907 4.311897 4.500805 4.652686 3.455699 40 H 14.000616 4.536958 6.138541 4.707788 6.437475 41 H 13.013030 5.810845 6.567360 6.204316 5.485132 42 H 12.187012 4.674183 3.656002 2.544585 6.692944 43 H 6.607764 5.156996 4.584939 5.190083 5.964492 44 H 11.681361 6.870148 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822035 6.887342 6.744360 46 H 4.593725 5.575011 4.866902 6.222508 3.671441 47 H 2.674471 8.946558 7.720712 9.031951 8.214240 48 H 2.673213 8.048979 7.046033 8.555314 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119274 4.649126 2.380488 0.000000 40 H 4.944869 6.183330 5.997490 4.953117 0.000000 41 H 4.480572 6.246513 4.717250 2.499215 4.300358 42 H 6.157318 6.977079 4.550392 5.269133 4.181273 43 H 6.856009 5.696111 6.559569 8.254976 9.369626 44 H 7.140045 8.291945 3.748265 4.555937 6.652982 45 H 8.034731 6.818874 7.355847 9.205082 11.167739 46 H 5.409717 4.672020 4.714838 6.089725 9.581677 47 H 9.745074 8.545818 8.813011 10.686415 13.296511 48 H 7.740583 6.970198 6.780479 8.170898 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522581 0.000000 44 H 5.465121 4.165545 9.284428 0.000000 45 H 11.571694 9.171280 2.215356 10.154922 0.000000 46 H 8.520430 8.398580 4.799545 8.139924 4.297837 47 H 13.147965 11.231698 4.669500 11.549594 2.454409 48 H 10.575680 10.629214 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978111722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000384 -0.000003858 -0.000001990 2 9 -0.000000277 -0.000003004 -0.000002091 3 9 0.000000115 0.000001935 -0.000002478 4 8 0.000000163 0.000001790 0.000000699 5 7 -0.000000123 -0.000001421 0.000003270 6 7 0.000000059 -0.000000118 -0.000001219 7 7 -0.000000374 0.000000112 0.000004353 8 7 -0.000000203 -0.000001414 0.000005254 9 7 0.000000237 0.000003315 0.000002397 10 6 -0.000000134 0.000000047 -0.000000266 11 6 0.000000087 -0.000000533 -0.000002387 12 6 -0.000000133 -0.000001819 0.000001367 13 6 -0.000000045 0.000000507 -0.000001037 14 6 0.000000272 0.000001517 -0.000003806 15 6 0.000000005 -0.000001631 -0.000001853 16 6 0.000000213 -0.000000940 -0.000001706 17 6 0.000000393 0.000002578 -0.000000367 18 6 -0.000000074 -0.000001360 -0.000000861 19 6 0.000000042 -0.000000605 -0.000002089 20 6 0.000000420 0.000003166 -0.000001196 21 6 -0.000000527 -0.000002893 0.000003211 22 6 -0.000000258 -0.000003913 -0.000001292 23 6 0.000000292 0.000001555 -0.000001974 24 6 -0.000000043 -0.000000478 -0.000000132 25 6 -0.000000228 0.000000045 0.000005372 26 6 -0.000000239 -0.000001743 0.000000201 27 6 0.000000157 0.000001713 0.000000188 28 6 -0.000000139 -0.000000770 0.000000965 29 6 0.000000209 0.000002704 0.000000762 30 6 0.000000093 0.000001479 0.000001134 31 6 0.000000133 0.000002488 0.000001876 32 1 -0.000000016 -0.000001731 -0.000003202 33 1 -0.000000230 -0.000002011 0.000001983 34 1 -0.000000322 -0.000003398 0.000000528 35 1 0.000000362 0.000002734 -0.000002975 36 1 0.000000345 0.000002105 -0.000004208 37 1 0.000000305 0.000001066 -0.000005286 38 1 0.000000091 0.000001890 0.000002190 39 1 0.000000314 0.000003841 0.000000040 40 1 -0.000000079 -0.000001820 -0.000002889 41 1 0.000000439 0.000004717 -0.000000859 42 1 -0.000000470 -0.000004036 0.000002602 43 1 -0.000000415 -0.000005012 -0.000001070 44 1 -0.000000168 0.000001251 0.000006781 45 1 -0.000000307 -0.000003460 0.000000036 46 1 0.000000253 0.000002681 -0.000000195 47 1 -0.000000187 -0.000001716 0.000001214 48 1 0.000000376 0.000004447 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000044 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -2.14D-11 DEPred=-5.83D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00236 0.00307 0.00491 0.00537 Eigenvalues --- 0.00729 0.00992 0.01321 0.01398 0.01545 Eigenvalues --- 0.01624 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02264 0.02274 0.02351 Eigenvalues --- 0.02431 0.02464 0.02788 0.02892 0.03882 Eigenvalues --- 0.04240 0.04955 0.05150 0.05407 0.05628 Eigenvalues --- 0.05658 0.05695 0.05953 0.06461 0.06840 Eigenvalues --- 0.07728 0.07796 0.08361 0.09250 0.12738 Eigenvalues --- 0.14527 0.15310 0.15809 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16021 0.16057 0.16137 0.16376 0.17361 Eigenvalues --- 0.17721 0.19039 0.19400 0.20938 0.21992 Eigenvalues --- 0.22481 0.22817 0.23176 0.23526 0.23861 Eigenvalues --- 0.24039 0.24487 0.24603 0.24901 0.24982 Eigenvalues --- 0.25068 0.25406 0.25896 0.26248 0.26996 Eigenvalues --- 0.27360 0.28325 0.29269 0.30124 0.30984 Eigenvalues --- 0.32233 0.32976 0.33558 0.33856 0.34328 Eigenvalues --- 0.34487 0.34565 0.34584 0.34878 0.35234 Eigenvalues --- 0.35334 0.35376 0.35396 0.35534 0.35576 Eigenvalues --- 0.35634 0.35724 0.35888 0.35976 0.36395 Eigenvalues --- 0.36873 0.40939 0.41493 0.42038 0.42294 Eigenvalues --- 0.42688 0.43300 0.45167 0.45262 0.46049 Eigenvalues --- 0.46215 0.46695 0.46987 0.47321 0.47433 Eigenvalues --- 0.47936 0.48317 0.49140 0.50161 0.51088 Eigenvalues --- 0.52241 0.53040 0.54617 0.55239 0.59037 Eigenvalues --- 0.63008 0.64397 1.22014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.77609937D-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= 1.41804961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.012477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455993 2.590362 2 9 0 -3.561562 -1.046821 1.719227 3 9 0 -6.947956 -0.992625 -1.521408 4 8 0 -0.807808 0.398153 -1.194908 5 7 0 -2.256769 1.996808 0.866903 6 7 0 1.600790 -1.023308 0.196127 7 7 0 -2.030654 2.790690 -0.215342 8 7 0 -3.938274 3.410150 0.846289 9 7 0 8.794284 0.587409 -1.735577 10 6 0 -1.523848 -0.145812 -0.105963 11 6 0 -0.842235 -1.501016 0.250461 12 6 0 -1.428047 0.829452 1.089775 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410791 -0.970509 15 6 0 0.517353 -1.309152 0.857988 16 6 0 -3.939319 -0.824013 0.435019 17 6 0 -3.439397 -0.163295 -1.786868 18 6 0 2.690200 -0.895047 1.030122 19 6 0 -5.271887 -1.034818 0.121713 20 6 0 -4.766095 -0.362169 -2.155104 21 6 0 -3.399943 2.371779 1.469666 22 6 0 2.418165 -1.093334 2.365034 23 6 0 -5.660588 -0.795971 -1.188483 24 6 0 3.998431 -0.576512 0.455659 25 6 0 -3.068446 3.618056 -0.172504 26 6 0 5.138318 -0.426536 1.262538 27 6 0 4.131928 -0.414767 -0.932656 28 6 0 6.369651 -0.127741 0.707298 29 6 0 5.358909 -0.115975 -1.500381 30 6 0 6.490981 0.030036 -0.683443 31 6 0 7.755489 0.336296 -1.260650 32 1 0 -1.480910 -1.969988 1.007478 33 1 0 -0.388118 1.150033 1.199541 34 1 0 -1.755030 0.369030 2.022857 35 1 0 -0.120091 -1.965631 -1.733751 36 1 0 -1.752159 -2.572909 -1.399515 37 1 0 -0.343170 -3.381837 -0.694651 38 1 0 -1.067677 1.334297 -1.263727 39 1 0 -2.718103 0.171286 -2.524768 40 1 0 -5.976007 -1.369982 0.872868 41 1 0 -5.106229 -0.186502 -3.168906 42 1 0 -3.783542 1.870531 2.347727 43 1 0 3.092353 -1.056907 3.208878 44 1 0 -3.189161 4.403557 -0.905311 45 1 0 5.064210 -0.543969 2.339120 46 1 0 3.253680 -0.528098 -1.558717 47 1 0 7.242964 -0.014514 1.340705 48 1 0 5.450958 0.006076 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.750079 4.687463 0.000000 4 O 4.497803 4.261841 6.304148 0.000000 5 N 4.899465 3.419447 6.053757 2.984335 0.000000 6 N 2.573566 5.382403 8.719629 3.123599 4.944877 7 N 5.805591 4.562097 6.340280 2.859920 1.361114 8 N 6.986642 4.557250 5.835118 4.799837 2.196684 9 N 9.349212 12.933418 15.822784 9.619163 11.440501 10 C 3.769824 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503008 2.910068 6.372412 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372196 2.818297 5.004316 15 C 1.755707 4.177092 7.841719 2.980825 4.315693 16 C 5.210255 1.357031 3.592761 3.735868 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620381 18 C 2.543067 6.291457 9.970651 4.342716 5.732536 19 C 6.532894 2.340386 2.347517 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581923 21 C 5.764467 3.431506 5.731853 4.208839 1.345650 22 C 1.710372 6.014679 10.140947 5.030370 5.800723 23 C 7.480921 3.594943 1.344183 4.997544 4.859034 24 C 3.975589 7.679276 11.131277 5.174386 6.776328 25 C 6.931903 5.057953 6.174830 4.064920 2.089888 26 C 4.687811 8.733912 12.415669 6.486568 7.792075 27 C 4.985240 8.162216 11.110553 5.013044 7.061838 28 C 6.062721 10.024854 13.530477 7.443848 8.885624 29 C 6.297772 9.529278 12.338066 6.195646 8.250238 30 C 6.763725 10.391634 13.503816 7.325942 9.099170 31 C 8.182439 11.784241 14.765681 8.563773 10.369624 32 H 2.792865 2.384940 6.102385 3.303280 4.044403 33 H 3.169920 3.894482 7.417953 2.544572 2.078349 34 H 3.160366 2.315250 6.432916 3.354413 2.058552 35 H 4.442484 4.960946 6.900114 2.520075 5.199011 36 H 4.846372 3.915282 5.432169 3.124239 5.125778 37 H 3.965029 4.651575 7.072133 3.841154 5.918626 38 H 5.097767 4.559298 6.329190 0.973979 2.528329 39 H 6.397132 4.495186 4.500342 2.338637 3.879277 40 H 6.953929 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766017 5.401299 42 H 5.637912 2.992529 5.760329 4.855219 2.130686 43 H 2.443901 6.818632 11.098988 6.059850 6.589623 44 H 7.884495 6.060817 6.605066 4.668830 3.130901 45 H 4.405046 8.662625 12.625257 6.917914 7.887947 46 H 4.927941 7.580337 10.212275 4.181624 6.528693 47 H 6.755973 10.860328 14.509673 8.450713 9.721874 48 H 7.127422 10.038429 12.483567 6.420989 8.672670 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620515 11.151002 13.294808 0.000000 10 C 3.259543 2.981923 4.402398 10.471728 0.000000 11 C 2.489885 4.477506 5.836097 10.058249 1.558272 12 C 3.661308 2.431650 3.608397 10.608357 1.545998 13 C 4.680497 3.328903 4.134716 11.886404 1.529507 14 C 2.976526 5.407413 6.876425 10.042898 2.541841 15 C 1.301384 4.945006 6.490344 8.878688 2.539500 16 C 5.548837 4.139088 4.254090 12.994162 2.566538 17 C 5.484102 3.630465 4.466755 12.256799 2.548543 18 C 1.377974 6.117377 7.906023 6.863426 4.428345 19 C 6.873089 5.025307 4.696943 14.280697 3.858752 20 C 6.819283 4.602808 4.891221 13.600058 3.841609 21 C 6.177042 2.211264 1.325373 12.734077 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395704 5.194955 4.979771 14.531220 4.325179 24 C 2.452685 6.938166 8.890296 5.399670 5.567448 25 C 6.593931 1.327924 1.355642 12.343110 4.069019 26 C 3.742656 7.995551 9.862959 4.835584 6.807059 27 C 2.837452 6.983331 9.106196 4.835969 5.722199 28 C 4.879075 8.940561 10.899051 3.515384 7.935304 29 C 4.221949 8.043983 10.216557 3.514522 7.022651 30 C 5.079089 8.969871 11.069536 2.592847 8.037530 31 C 6.469239 10.143240 12.273218 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112235 2.718745 4.223331 9.656499 2.161814 34 H 4.066580 3.309070 3.924192 11.200961 2.202359 35 H 2.752060 5.345878 7.080548 9.272761 2.816374 36 H 4.023631 5.499821 6.754238 11.014899 2.759747 37 H 3.183571 6.416965 7.837753 10.016561 3.494626 38 H 3.848402 2.036546 4.123307 9.901452 1.933710 39 H 5.242439 3.559117 4.831468 11.546905 2.716139 40 H 7.614855 5.836198 5.196415 15.126032 4.720002 41 H 7.550351 5.200614 5.515598 13.995629 4.713463 42 H 6.480333 3.238616 2.156081 13.286138 3.897750 43 H 3.361927 7.264605 8.658299 7.724211 5.755656 44 H 7.321726 2.102269 2.148518 12.603780 4.910090 45 H 4.100910 8.245139 9.945267 5.638850 7.038428 46 H 2.461048 6.383040 8.545060 5.654549 5.008134 47 H 5.844814 9.812770 11.704395 3.497487 8.886343 48 H 4.853834 8.324310 10.556850 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821143 4.502909 17 C 3.561665 3.647759 1.396625 3.591181 4.895316 18 C 3.667856 4.465133 5.896801 4.266641 2.218643 19 C 4.455977 4.380383 2.452260 4.841790 5.842316 20 C 4.741349 4.805389 2.441104 4.652797 6.155512 21 C 4.798633 2.532087 3.406114 5.983015 5.410048 22 C 3.907408 4.485169 6.150277 4.791929 2.435334 23 C 5.077812 5.074137 2.795741 5.164343 6.528273 24 C 4.932429 5.641409 7.049970 5.295438 3.580018 25 C 5.598198 3.472834 4.017858 6.504806 6.180393 26 C 6.160018 6.687638 8.310159 6.611694 4.721863 27 C 5.227046 6.045795 7.131982 5.283653 4.131765 28 C 7.355671 7.865533 9.434803 7.672026 5.972255 29 C 6.590749 7.325674 8.410755 6.556568 5.515998 30 C 7.549329 8.154408 9.488152 7.656205 6.312976 31 C 8.920765 9.492368 10.793641 8.952378 7.719245 32 H 1.095862 2.801148 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186516 2.642750 34 H 2.733432 1.090664 2.894044 4.204477 3.055640 35 H 2.162049 4.182767 3.502185 1.090986 2.748528 36 H 2.167796 4.228200 2.671659 1.092983 3.441524 37 H 2.163282 4.700648 3.999813 1.092162 2.728957 38 H 3.222203 2.433867 2.692269 3.769124 3.741900 39 H 3.743977 3.893886 2.131670 3.593997 4.909471 40 H 5.173024 5.056530 3.427959 5.629169 6.493662 41 H 5.621535 5.718177 3.426277 5.354408 7.007203 42 H 4.941370 2.866120 3.708872 6.203380 5.552244 43 H 4.942717 5.336943 7.144159 5.843054 3.495846 44 H 6.458162 4.456021 4.813042 7.234651 7.034381 45 H 6.337550 6.752522 8.532578 6.954183 4.842847 46 H 4.582163 5.547614 6.332906 4.472197 3.733362 47 H 8.292694 8.715600 10.397208 8.667876 6.866072 48 H 7.060872 7.837439 8.700666 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656554 6.785488 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757824 1.391143 8.125636 2.427381 0.000000 21 C 3.402133 4.127127 6.924969 4.114129 4.741288 22 C 6.649444 7.239772 1.376703 8.010794 8.519381 23 C 2.366287 2.385798 8.641046 1.387354 1.386599 24 C 7.941634 7.779521 1.463879 9.287645 9.147619 25 C 4.567218 4.128243 7.414608 5.156642 4.759717 26 C 9.123939 9.107434 2.503358 10.490179 10.477682 27 C 8.196527 7.623509 2.482287 9.483032 8.981758 28 C 10.336044 10.121242 3.772444 11.691497 11.500137 29 C 9.523872 8.803096 3.759309 10.793020 10.149137 30 C 10.524805 9.993364 4.270600 11.838381 11.359638 31 C 11.873928 11.218376 5.693945 13.172070 12.572907 32 H 2.772137 3.861111 4.307454 4.003827 4.835230 33 H 4.134293 4.466964 3.699608 5.457700 5.719011 34 H 2.952237 4.199341 4.726889 4.237148 5.201589 35 H 4.537991 3.777437 4.084468 5.554292 4.932949 36 H 3.347809 2.966994 5.334127 4.131385 3.813410 37 H 4.555316 4.597670 4.284892 5.519710 5.550999 38 H 3.973710 2.853333 4.934913 5.020710 4.165435 39 H 3.352958 1.084760 6.559272 3.870447 2.148371 40 H 2.153576 3.868421 8.680636 1.082753 3.412944 41 H 3.841403 2.165387 8.883591 3.402243 1.083672 42 H 3.308064 4.620580 7.161972 3.951122 5.121118 43 H 7.562602 8.271625 2.221464 8.915805 9.539925 44 H 5.448551 4.657886 8.147883 5.913413 5.173089 45 H 9.206930 9.459388 2.733616 10.582662 10.810458 46 H 7.470059 6.706893 2.674743 8.704361 8.043632 47 H 11.248067 11.131787 4.647522 12.615406 12.512356 48 H 9.895628 8.926782 4.628929 11.105509 10.232286 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712846 8.830751 0.000000 24 C 8.028484 2.531810 9.800408 0.000000 25 C 2.088018 7.664151 5.218721 8.241950 0.000000 26 C 8.987512 3.009875 11.079727 1.404596 9.261158 27 C 8.382427 3.777856 9.803272 1.404065 8.287755 28 C 10.113050 4.392573 12.197015 2.426397 10.192288 29 C 9.577452 4.954255 11.044862 2.426744 9.312709 30 C 10.389900 5.209895 12.190077 2.806824 10.223385 31 C 11.663682 6.608817 13.463966 4.230180 11.362728 32 H 4.769408 4.220695 4.865211 5.680620 5.927805 33 H 3.261399 3.777075 6.106433 4.772434 3.893303 34 H 2.650050 4.435217 5.188769 6.037588 4.135317 35 H 6.311295 4.899356 5.688807 4.866763 6.504449 36 H 5.949566 5.809697 4.298588 6.363690 6.447187 37 H 6.865292 4.714222 5.933423 5.295522 7.529826 38 H 3.739956 5.586806 5.063450 5.680927 3.226360 39 H 4.611136 7.203518 3.373345 7.386066 4.187613 40 H 4.581818 8.530253 2.162902 10.014642 5.867473 41 H 5.565301 9.384208 2.144957 9.807365 5.254108 42 H 1.081383 6.873570 4.810231 8.374189 3.149091 43 H 7.545240 1.080707 9.798921 2.938022 8.440644 44 H 3.132582 8.506061 5.763960 8.849565 1.081013 45 H 8.994410 2.702597 11.292864 2.164341 9.474746 46 H 7.864546 4.051345 8.925974 2.148186 7.686446 47 H 10.907910 5.048940 13.172286 3.409714 11.036782 48 H 10.014497 5.899607 11.226341 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747263 5.236953 6.895104 6.474617 7.219559 34 H 6.980634 6.633677 8.245478 7.953399 8.685371 35 H 6.244792 4.596368 7.173096 5.787498 6.985135 36 H 7.692341 6.284745 8.739640 7.524227 8.673952 37 H 6.527718 5.374631 7.590558 6.620329 7.638496 38 H 6.927981 5.495883 7.831753 6.592443 7.692278 39 H 8.742106 7.056997 9.650023 8.146779 9.392425 40 H 11.161100 10.312260 12.409103 11.648397 12.641517 41 H 11.164500 9.507706 12.112978 10.597550 11.862533 42 H 9.276515 8.867817 10.477186 10.116251 10.869280 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764436 10.700657 9.687609 10.624597 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545938 3.311436 0.000000 34 H 10.061434 2.564594 1.776587 0.000000 35 H 8.218726 3.060422 4.287587 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513053 1.773174 37 H 8.929342 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030810 2.561922 3.493684 3.465309 39 H 10.550894 4.311897 4.500805 4.652688 3.455689 40 H 14.000617 4.536963 6.138542 4.707790 6.437469 41 H 13.013015 5.810847 6.567361 6.204318 5.485120 42 H 12.187022 4.674182 3.656002 2.544584 6.692942 43 H 6.607764 5.156996 4.584942 5.190092 5.964491 44 H 11.681363 6.870150 4.781387 5.187322 7.118431 45 H 4.579978 6.829743 5.822041 6.887352 6.744359 46 H 4.593725 5.575010 4.866909 6.222514 3.671440 47 H 2.674471 8.946558 7.720720 9.031962 8.214239 48 H 2.673213 8.048979 7.046042 8.555322 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119270 4.649120 2.380488 0.000000 40 H 4.944861 6.183327 5.997488 4.953117 0.000000 41 H 4.480565 6.246506 4.717249 2.499215 4.300358 42 H 6.157313 6.977077 4.550393 5.269137 4.181272 43 H 6.856008 5.696109 6.559566 8.254971 9.369638 44 H 7.140049 8.291948 3.748268 4.555947 6.652983 45 H 8.034730 6.818873 7.355843 9.205074 11.167748 46 H 5.409716 4.672020 4.714834 6.089712 9.581675 47 H 9.745072 8.545816 8.813009 10.686405 13.296517 48 H 7.740582 6.970197 6.780476 8.170883 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034413 0.000000 43 H 10.423554 7.522593 0.000000 44 H 5.465131 4.165545 9.284430 0.000000 45 H 11.571688 9.171292 2.215357 10.154924 0.000000 46 H 8.520416 8.398584 4.799544 8.139924 4.297837 47 H 13.147956 11.231711 4.669500 11.549596 2.454409 48 H 10.575662 10.629221 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935732 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976348025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000218 -0.000004390 -0.000002070 2 9 -0.000000125 -0.000003034 -0.000001933 3 9 0.000000407 0.000001990 -0.000002392 4 8 0.000000136 0.000001923 0.000000647 5 7 -0.000000425 -0.000001722 0.000002887 6 7 -0.000000053 -0.000000381 -0.000001204 7 7 0.000000023 0.000000279 0.000004361 8 7 -0.000000511 -0.000001868 0.000004880 9 7 0.000000150 0.000003303 0.000002440 10 6 0.000000118 0.000000019 -0.000000225 11 6 0.000000035 -0.000000448 -0.000002303 12 6 -0.000000302 -0.000001946 0.000001215 13 6 0.000000216 0.000000617 -0.000000765 14 6 0.000000300 0.000001444 -0.000003784 15 6 -0.000000066 -0.000001118 -0.000001894 16 6 -0.000000222 -0.000001015 -0.000001707 17 6 0.000000154 0.000002654 -0.000000773 18 6 -0.000000120 -0.000001641 -0.000000846 19 6 -0.000000045 -0.000000535 -0.000002433 20 6 0.000000206 0.000003066 -0.000001023 21 6 -0.000000192 -0.000002366 0.000003743 22 6 -0.000000336 -0.000003465 -0.000001140 23 6 0.000000248 0.000001487 -0.000001853 24 6 -0.000000042 -0.000000538 -0.000000197 25 6 -0.000000163 0.000000085 0.000005642 26 6 -0.000000090 -0.000001710 0.000000273 27 6 0.000000153 0.000001738 0.000000062 28 6 -0.000000088 -0.000000754 0.000000847 29 6 0.000000236 0.000002726 0.000000825 30 6 0.000000077 0.000001476 0.000001230 31 6 0.000000198 0.000002483 0.000001831 32 1 -0.000000052 -0.000001768 -0.000003182 33 1 -0.000000293 -0.000001958 0.000001940 34 1 -0.000000339 -0.000003381 0.000000520 35 1 0.000000375 0.000002747 -0.000003001 36 1 0.000000366 0.000002089 -0.000004202 37 1 0.000000311 0.000001055 -0.000005303 38 1 0.000000105 0.000001946 0.000002147 39 1 0.000000376 0.000003849 0.000000047 40 1 -0.000000008 -0.000001802 -0.000002906 41 1 0.000000481 0.000004726 -0.000000865 42 1 -0.000000488 -0.000004034 0.000002658 43 1 -0.000000399 -0.000004948 -0.000001049 44 1 -0.000000159 0.000001191 0.000006768 45 1 -0.000000329 -0.000003461 0.000000081 46 1 0.000000252 0.000002672 -0.000000186 47 1 -0.000000220 -0.000001723 0.000001219 48 1 0.000000363 0.000004443 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000044 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= 1.59D-11 DEPred=-5.01D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00490 0.00541 Eigenvalues --- 0.00725 0.00991 0.01322 0.01399 0.01545 Eigenvalues --- 0.01628 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02152 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02350 Eigenvalues --- 0.02429 0.02464 0.02772 0.02909 0.03887 Eigenvalues --- 0.04279 0.04955 0.05143 0.05410 0.05628 Eigenvalues --- 0.05659 0.05700 0.05955 0.06467 0.06863 Eigenvalues --- 0.07740 0.07803 0.08363 0.09256 0.12737 Eigenvalues --- 0.14510 0.15315 0.15815 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16021 0.16057 0.16136 0.16376 0.17348 Eigenvalues --- 0.17710 0.19038 0.19404 0.20942 0.21994 Eigenvalues --- 0.22476 0.22817 0.23166 0.23529 0.23864 Eigenvalues --- 0.24036 0.24485 0.24601 0.24900 0.24982 Eigenvalues --- 0.25068 0.25417 0.25908 0.26242 0.27013 Eigenvalues --- 0.27360 0.28329 0.29308 0.30155 0.31002 Eigenvalues --- 0.32233 0.32987 0.33563 0.33839 0.34330 Eigenvalues --- 0.34487 0.34569 0.34589 0.34874 0.35243 Eigenvalues --- 0.35336 0.35376 0.35395 0.35534 0.35578 Eigenvalues --- 0.35633 0.35725 0.35891 0.35977 0.36418 Eigenvalues --- 0.36868 0.40905 0.41513 0.42052 0.42294 Eigenvalues --- 0.42697 0.43328 0.45103 0.45274 0.46025 Eigenvalues --- 0.46234 0.46694 0.46992 0.47297 0.47436 Eigenvalues --- 0.47933 0.48331 0.49163 0.50086 0.51118 Eigenvalues --- 0.52194 0.53040 0.54612 0.55109 0.59055 Eigenvalues --- 0.62975 0.64383 1.22030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.54434976D-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= 1.41720648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.566982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456002 2.590358 2 9 0 -3.561554 -1.046824 1.719228 3 9 0 -6.947962 -0.992622 -1.521391 4 8 0 -0.807810 0.398151 -1.194915 5 7 0 -2.256764 1.996808 0.866898 6 7 0 1.600790 -1.023311 0.196125 7 7 0 -2.030651 2.790689 -0.215347 8 7 0 -3.938272 3.410147 0.846283 9 7 0 8.794285 0.587415 -1.735568 10 6 0 -1.523848 -0.145813 -0.105969 11 6 0 -0.842235 -1.501018 0.250455 12 6 0 -1.428043 0.829451 1.089769 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970515 15 6 0 0.517352 -1.309155 0.857984 16 6 0 -3.939317 -0.824014 0.435023 17 6 0 -3.439404 -0.163293 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271886 -1.034818 0.121722 20 6 0 -4.766104 -0.362166 -2.155096 21 6 0 -3.399937 2.371780 1.469664 22 6 0 2.418162 -1.093336 2.365033 23 6 0 -5.660593 -0.795968 -1.188472 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618053 -0.172511 26 6 0 5.138316 -0.426536 1.262542 27 6 0 4.131930 -0.414767 -0.932654 28 6 0 6.369650 -0.127740 0.707304 29 6 0 5.358911 -0.115973 -1.500377 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755491 0.336301 -1.260643 32 1 0 -1.480910 -1.969990 1.007471 33 1 0 -0.388114 1.150032 1.199532 34 1 0 -1.755024 0.369030 2.022852 35 1 0 -0.120089 -1.965631 -1.733756 36 1 0 -1.752157 -2.572909 -1.399523 37 1 0 -0.343169 -3.381838 -0.694658 38 1 0 -1.067679 1.334296 -1.263734 39 1 0 -2.718113 0.171289 -2.524768 40 1 0 -5.976003 -1.369982 0.872879 41 1 0 -5.106242 -0.186498 -3.168897 42 1 0 -3.783534 1.870534 2.347726 43 1 0 3.092349 -1.056908 3.208878 44 1 0 -3.189161 4.403552 -0.905319 45 1 0 5.064207 -0.543969 2.339123 46 1 0 3.253683 -0.528098 -1.558716 47 1 0 7.242962 -0.014511 1.340711 48 1 0 5.450962 0.006078 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429322 0.000000 3 F 8.750073 4.687463 0.000000 4 O 4.497809 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984333 0.000000 6 N 2.573566 5.382397 8.719631 3.123604 4.944874 7 N 5.805594 4.562100 6.340280 2.859918 1.361114 8 N 6.986644 4.557252 5.835109 4.799833 2.196684 9 N 9.349212 12.933411 15.822792 9.619167 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116257 6.372202 2.818296 5.004316 15 C 1.755707 4.177085 7.841718 2.980829 4.315691 16 C 5.210249 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291448 9.970651 4.342721 5.732532 19 C 6.532887 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431510 5.731850 4.208837 1.345650 22 C 1.710372 6.014669 10.140943 5.030375 5.800719 23 C 7.480917 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679269 11.131280 5.174391 6.776323 25 C 6.931905 5.057955 6.174825 4.064917 2.089888 26 C 4.687811 8.733903 12.415670 6.486573 7.792069 27 C 4.985240 8.162211 11.110560 5.013048 7.061834 28 C 6.062721 10.024845 13.530480 7.443852 8.885617 29 C 6.297772 9.529273 12.338074 6.195650 8.250233 30 C 6.763725 10.391628 13.503822 7.325946 9.099164 31 C 8.182439 11.784234 14.765688 8.563777 10.369617 32 H 2.792864 2.384935 6.102381 3.303280 4.044403 33 H 3.169925 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960947 6.900123 2.520075 5.199010 36 H 4.846371 3.915286 5.432177 3.124237 5.125779 37 H 3.965027 4.651574 7.072138 3.841154 5.918626 38 H 5.097772 4.559299 6.329192 0.973979 2.528328 39 H 6.397136 4.495186 4.500342 2.338639 3.879273 40 H 6.953920 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766019 5.401295 42 H 5.637911 2.992534 5.760325 4.855219 2.130686 43 H 2.443901 6.818621 11.098983 6.059854 6.589618 44 H 7.884499 6.060819 6.605061 4.668826 3.130900 45 H 4.405046 8.662614 12.625255 6.917919 7.887941 46 H 4.927941 7.580334 10.212284 4.181629 6.528690 47 H 6.755972 10.860319 14.509675 8.450718 9.721867 48 H 7.127422 10.038425 12.483578 6.420993 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269319 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259543 2.981922 4.402395 10.471728 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680499 3.328903 4.134710 11.886407 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484108 3.630464 4.466746 12.256808 2.548544 18 C 1.377974 6.117376 7.906019 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280698 3.858752 20 C 6.819289 4.602807 4.891210 13.600069 3.841609 21 C 6.177039 2.211265 1.325373 12.734069 3.512920 22 C 2.318871 6.444839 7.936764 7.764973 4.747957 23 C 7.395706 5.194956 4.979762 14.531227 4.325179 24 C 2.452685 6.938164 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069017 26 C 3.742656 7.995547 9.862954 4.835583 6.807059 27 C 2.837453 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940557 10.899046 3.515384 7.935303 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969867 11.069531 2.592847 8.037530 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137572 33 H 3.112231 2.718744 4.223332 9.656490 2.161814 34 H 4.066575 3.309070 3.924192 11.200952 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848405 2.036544 4.123304 9.901454 1.933710 39 H 5.242447 3.559113 4.831457 11.546918 2.716140 40 H 7.614852 5.836200 5.196412 15.126031 4.720002 41 H 7.550358 5.200612 5.515585 13.995643 4.713463 42 H 6.480329 3.238616 2.156081 13.286129 3.897750 43 H 3.361928 7.264602 8.658295 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910088 45 H 4.100910 8.245136 9.945262 5.638849 7.038428 46 H 2.461048 6.383038 8.545058 5.654549 5.008135 47 H 5.844814 9.812765 11.704390 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821146 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465129 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842313 20 C 4.741351 4.805388 2.441105 4.652804 6.155514 21 C 4.798632 2.532087 3.406113 5.983016 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164349 6.528273 24 C 4.932430 5.641404 7.049971 5.295438 3.580018 25 C 5.598195 3.472833 4.017854 6.504804 6.180391 26 C 6.160018 6.687632 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131985 5.283653 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325669 8.410759 6.556569 5.515998 30 C 7.549329 8.154402 9.488154 7.656206 6.312976 31 C 8.920765 9.492361 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456582 4.186514 2.642749 34 H 2.733432 1.090664 2.894042 4.204478 3.055637 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671664 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743980 3.893885 2.131671 3.594003 4.909476 40 H 5.173022 5.056529 3.427959 5.629172 6.493658 41 H 5.621538 5.718176 3.426277 5.354416 7.007206 42 H 4.941371 2.866121 3.708871 6.203382 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458159 4.456020 4.813038 7.234647 7.034380 45 H 6.337550 6.752516 8.532577 6.954184 4.842847 46 H 4.582163 5.547610 6.332911 4.472197 3.733362 47 H 8.292694 8.715594 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700671 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014956 0.000000 20 C 2.757824 1.391143 8.125641 2.427381 0.000000 21 C 3.402134 4.127122 6.924964 4.114129 4.741283 22 C 6.649438 7.239774 1.376703 8.010788 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147626 25 C 4.567217 4.128236 7.414607 5.156640 4.759710 26 C 9.123936 9.107440 2.503358 10.490176 10.477687 27 C 8.196527 7.623517 2.482287 9.483034 8.981767 28 C 10.336041 10.121249 3.772444 11.691495 11.500144 29 C 9.523872 8.803105 3.759310 10.793022 10.149148 30 C 10.524804 9.993372 4.270600 11.838381 11.359647 31 C 11.873927 11.218385 5.693945 13.172071 12.572917 32 H 2.772134 3.861110 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952235 4.199340 4.726882 4.237146 5.201587 35 H 4.537995 3.777446 4.084468 5.554298 4.932959 36 H 3.347815 2.967000 5.334127 4.131392 3.813417 37 H 4.555318 4.597676 4.284892 5.519713 5.551005 38 H 3.973711 2.853335 4.934916 5.020712 4.165437 39 H 3.352958 1.084760 6.559280 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883597 3.402243 1.083672 42 H 3.308064 4.620577 7.161966 3.951121 5.121114 43 H 7.562595 8.271626 2.221464 8.915798 9.539925 44 H 5.448550 4.657877 8.147882 5.913411 5.173081 45 H 9.206925 9.459392 2.733616 10.582657 10.810461 46 H 7.470061 6.706903 2.674743 8.704365 8.043643 47 H 11.248063 11.131793 4.647522 12.615403 12.512362 48 H 9.895630 8.926792 4.628929 11.105514 10.232298 21 22 23 24 25 21 C 0.000000 22 C 6.830739 0.000000 23 C 4.712843 8.830748 0.000000 24 C 8.028479 2.531810 9.800411 0.000000 25 C 2.088018 7.664149 5.218716 8.241947 0.000000 26 C 8.987504 3.009875 11.079728 1.404596 9.261155 27 C 8.382422 3.777856 9.803278 1.404065 8.287753 28 C 10.113042 4.392573 12.197017 2.426397 10.192284 29 C 9.577446 4.954255 11.044869 2.426744 9.312706 30 C 10.389893 5.209895 12.190082 2.806824 10.223381 31 C 11.663675 6.608817 13.463972 4.230180 11.362724 32 H 4.769409 4.220695 4.865207 5.680620 5.927803 33 H 3.261398 3.777073 6.106432 4.772428 3.893302 34 H 2.650050 4.435210 5.188766 6.037580 4.135317 35 H 6.311294 4.899356 5.688816 4.866764 6.504446 36 H 5.949569 5.809698 4.298596 6.363691 6.447185 37 H 6.865292 4.714223 5.933428 5.295523 7.529823 38 H 3.739955 5.586809 5.063452 5.680930 3.226357 39 H 4.611131 7.203524 3.373345 7.386075 4.187605 40 H 4.581818 8.530245 2.162902 10.014639 5.867473 41 H 5.565295 9.384210 2.144957 9.807374 5.254099 42 H 1.081383 6.873563 4.810227 8.374182 3.149091 43 H 7.545233 1.080707 9.798916 2.938022 8.440641 44 H 3.132581 8.506061 5.763954 8.849564 1.081013 45 H 8.994402 2.702596 11.292863 2.164341 9.474742 46 H 7.864543 4.051346 8.925981 2.148186 7.686445 47 H 10.907901 5.048940 13.172288 3.409714 11.036778 48 H 10.014492 5.899607 11.226350 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747257 5.236946 6.895096 6.474609 7.219551 34 H 6.980625 6.633670 8.245469 7.953392 8.685363 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927984 5.495886 7.831755 6.592445 7.692280 39 H 8.742116 7.057009 9.650033 8.146791 9.392437 40 H 11.161094 10.312260 12.409099 11.648398 12.641515 41 H 11.164508 9.507719 12.112988 10.597564 11.862546 42 H 9.276506 8.867811 10.477176 10.116245 10.869271 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764435 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545929 3.311439 0.000000 34 H 10.061426 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912007 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550906 4.311897 4.500805 4.652687 3.455699 40 H 14.000616 4.536958 6.138541 4.707788 6.437475 41 H 13.013029 5.810845 6.567360 6.204316 5.485131 42 H 12.187013 4.674183 3.656002 2.544585 6.692943 43 H 6.607764 5.156996 4.584940 5.190084 5.964492 44 H 11.681361 6.870148 4.781387 5.187322 7.118427 45 H 4.579978 6.829743 5.822036 6.887343 6.744360 46 H 4.593725 5.575011 4.866902 6.222509 3.671440 47 H 2.674471 8.946558 7.720713 9.031952 8.214240 48 H 2.673212 8.048979 7.046034 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119274 4.649126 2.380489 0.000000 40 H 4.944868 6.183329 5.997490 4.953117 0.000000 41 H 4.480572 6.246513 4.717251 2.499215 4.300357 42 H 6.157317 6.977078 4.550392 5.269133 4.181272 43 H 6.856009 5.696110 6.559569 8.254976 9.369627 44 H 7.140045 8.291945 3.748264 4.555936 6.652983 45 H 8.034731 6.818874 7.355846 9.205082 11.167740 46 H 5.409716 4.672020 4.714838 6.089724 9.581677 47 H 9.745073 8.545817 8.813011 10.686415 13.296511 48 H 7.740583 6.970197 6.780479 8.170897 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522583 0.000000 44 H 5.465121 4.165545 9.284429 0.000000 45 H 11.571694 9.171282 2.215357 10.154922 0.000000 46 H 8.520429 8.398581 4.799545 8.139923 4.297837 47 H 13.147965 11.231700 4.669500 11.549594 2.454409 48 H 10.575678 10.629215 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978165882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1381 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000396 -0.000003906 -0.000002001 2 9 -0.000000202 -0.000003005 -0.000001991 3 9 0.000000397 0.000001980 -0.000002414 4 8 0.000000154 0.000001698 0.000000682 5 7 -0.000000083 -0.000001409 0.000003191 6 7 -0.000000038 -0.000000156 -0.000001187 7 7 -0.000000354 0.000000109 0.000004387 8 7 -0.000000250 -0.000001373 0.000005200 9 7 0.000000215 0.000003308 0.000002406 10 6 0.000000127 0.000000090 -0.000000237 11 6 0.000000145 -0.000000554 -0.000002367 12 6 -0.000000182 -0.000001780 0.000001355 13 6 0.000000265 0.000000522 -0.000000821 14 6 0.000000301 0.000001512 -0.000003791 15 6 0.000000046 -0.000001560 -0.000001910 16 6 -0.000000254 -0.000001079 -0.000001590 17 6 0.000000138 0.000002636 -0.000000821 18 6 -0.000000141 -0.000001393 -0.000000930 19 6 0.000000026 -0.000000532 -0.000002394 20 6 0.000000215 0.000003085 -0.000001029 21 6 -0.000000512 -0.000002894 0.000003261 22 6 -0.000000270 -0.000003876 -0.000001214 23 6 0.000000223 0.000001518 -0.000001884 24 6 -0.000000061 -0.000000481 -0.000000164 25 6 -0.000000226 0.000000025 0.000005399 26 6 -0.000000105 -0.000001725 0.000000277 27 6 0.000000185 0.000001732 0.000000077 28 6 -0.000000084 -0.000000738 0.000000747 29 6 0.000000359 0.000002727 0.000000861 30 6 0.000000125 0.000001482 0.000001141 31 6 -0.000000026 0.000002455 0.000001947 32 1 -0.000000053 -0.000001729 -0.000003201 33 1 -0.000000237 -0.000002012 0.000001980 34 1 -0.000000336 -0.000003413 0.000000531 35 1 0.000000362 0.000002739 -0.000002983 36 1 0.000000306 0.000002103 -0.000004221 37 1 0.000000299 0.000001068 -0.000005289 38 1 0.000000051 0.000001943 0.000002192 39 1 0.000000409 0.000003862 0.000000045 40 1 -0.000000016 -0.000001804 -0.000002896 41 1 0.000000504 0.000004727 -0.000000844 42 1 -0.000000481 -0.000004056 0.000002632 43 1 -0.000000391 -0.000005007 -0.000001042 44 1 -0.000000167 0.000001245 0.000006780 45 1 -0.000000332 -0.000003468 0.000000063 46 1 0.000000234 0.000002673 -0.000000184 47 1 -0.000000234 -0.000001727 0.000001226 48 1 0.000000345 0.000004437 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000048 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -2.09D-11 DEPred=-4.57D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00236 0.00309 0.00490 0.00537 Eigenvalues --- 0.00730 0.00992 0.01323 0.01398 0.01546 Eigenvalues --- 0.01625 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02351 Eigenvalues --- 0.02429 0.02464 0.02799 0.02925 0.03881 Eigenvalues --- 0.04273 0.04955 0.05149 0.05413 0.05629 Eigenvalues --- 0.05660 0.05704 0.05957 0.06481 0.06848 Eigenvalues --- 0.07737 0.07800 0.08368 0.09248 0.12736 Eigenvalues --- 0.14516 0.15306 0.15809 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16021 0.16056 0.16135 0.16379 0.17380 Eigenvalues --- 0.17739 0.19038 0.19406 0.20949 0.21993 Eigenvalues --- 0.22475 0.22822 0.23168 0.23527 0.23857 Eigenvalues --- 0.24039 0.24488 0.24603 0.24891 0.24979 Eigenvalues --- 0.25062 0.25433 0.25909 0.26241 0.27003 Eigenvalues --- 0.27368 0.28332 0.29272 0.30148 0.31034 Eigenvalues --- 0.32233 0.32999 0.33567 0.33819 0.34331 Eigenvalues --- 0.34488 0.34573 0.34595 0.34874 0.35237 Eigenvalues --- 0.35339 0.35376 0.35392 0.35535 0.35579 Eigenvalues --- 0.35632 0.35721 0.35894 0.35978 0.36425 Eigenvalues --- 0.36872 0.40923 0.41523 0.41998 0.42293 Eigenvalues --- 0.42690 0.43354 0.45041 0.45304 0.46025 Eigenvalues --- 0.46230 0.46695 0.46999 0.47297 0.47439 Eigenvalues --- 0.47934 0.48328 0.49162 0.50054 0.51085 Eigenvalues --- 0.52199 0.53044 0.54608 0.55092 0.59074 Eigenvalues --- 0.62992 0.64444 1.22030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.51222747D-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= 1.42015594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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-0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.348194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761942 -1.455993 2.590363 2 9 0 -3.561563 -1.046822 1.719227 3 9 0 -6.947955 -0.992624 -1.521409 4 8 0 -0.807807 0.398152 -1.194906 5 7 0 -2.256769 1.996808 0.866903 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030653 2.790691 -0.215341 8 7 0 -3.938276 3.410149 0.846286 9 7 0 8.794282 0.587411 -1.735579 10 6 0 -1.523847 -0.145813 -0.105962 11 6 0 -0.842235 -1.501016 0.250462 12 6 0 -1.428048 0.829452 1.089776 13 6 0 -2.985932 -0.386785 -0.484952 14 6 0 -0.760049 -2.410791 -0.970508 15 6 0 0.517353 -1.309153 0.857989 16 6 0 -3.939320 -0.824013 0.435019 17 6 0 -3.439396 -0.163294 -1.786868 18 6 0 2.690200 -0.895048 1.030123 19 6 0 -5.271887 -1.034818 0.121712 20 6 0 -4.766095 -0.362168 -2.155104 21 6 0 -3.399944 2.371778 1.469664 22 6 0 2.418166 -1.093334 2.365035 23 6 0 -5.660587 -0.795970 -1.188484 24 6 0 3.998431 -0.576513 0.455658 25 6 0 -3.068446 3.618056 -0.172505 26 6 0 5.138319 -0.426537 1.262538 27 6 0 4.131928 -0.414766 -0.932656 28 6 0 6.369651 -0.127742 0.707297 29 6 0 5.358908 -0.115974 -1.500381 30 6 0 6.490981 0.030037 -0.683444 31 6 0 7.755488 0.336297 -1.260652 32 1 0 -1.480910 -1.969988 1.007479 33 1 0 -0.388119 1.150032 1.199543 34 1 0 -1.755031 0.369029 2.022858 35 1 0 -0.120091 -1.965631 -1.733749 36 1 0 -1.752159 -2.572909 -1.399514 37 1 0 -0.343170 -3.381837 -0.694650 38 1 0 -1.067676 1.334297 -1.263726 39 1 0 -2.718102 0.171287 -2.524767 40 1 0 -5.976008 -1.369982 0.872866 41 1 0 -5.106228 -0.186500 -3.168907 42 1 0 -3.783545 1.870530 2.347725 43 1 0 3.092354 -1.056906 3.208879 44 1 0 -3.189159 4.403557 -0.905312 45 1 0 5.064211 -0.543970 2.339120 46 1 0 3.253679 -0.528097 -1.558716 47 1 0 7.242965 -0.014515 1.340703 48 1 0 5.450957 0.006077 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429334 0.000000 3 F 8.750080 4.687463 0.000000 4 O 4.497803 4.261842 6.304148 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382404 8.719628 3.123599 4.944877 7 N 5.805591 4.562099 6.340280 2.859920 1.361114 8 N 6.986644 4.557251 5.835114 4.799836 2.196684 9 N 9.349212 12.933419 15.822782 9.619161 11.440501 10 C 3.769825 2.880177 5.669350 1.412236 2.464643 11 C 2.837349 3.123829 6.377916 2.386864 3.823046 12 C 3.503009 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988471 4.116256 6.372195 2.818297 5.004316 15 C 1.755707 4.177093 7.841719 2.980825 4.315694 16 C 5.210256 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291458 9.970651 4.342715 5.732537 19 C 6.532895 2.340386 2.347516 4.869795 4.340162 20 C 7.367164 4.114619 2.357872 4.143442 4.581922 21 C 5.764469 3.431506 5.731850 4.208838 1.345650 22 C 1.710372 6.014681 10.140947 5.030369 5.800724 23 C 7.480923 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679278 11.131276 5.174385 6.776328 25 C 6.931903 5.057954 6.174828 4.064919 2.089888 26 C 4.687811 8.733914 12.415669 6.486567 7.792076 27 C 4.985240 8.162217 11.110552 5.013042 7.061838 28 C 6.062722 10.024856 13.530477 7.443847 8.885624 29 C 6.297773 9.529279 12.338065 6.195645 8.250238 30 C 6.763725 10.391636 13.503815 7.325940 9.099170 31 C 8.182439 11.784242 14.765679 8.563771 10.369623 32 H 2.792865 2.384940 6.102385 3.303280 4.044403 33 H 3.169919 3.894482 7.417952 2.544573 2.078349 34 H 3.160368 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900113 2.520075 5.199011 36 H 4.846372 3.915281 5.432168 3.124240 5.125778 37 H 3.965029 4.651575 7.072133 3.841154 5.918626 38 H 5.097767 4.559299 6.329189 0.973979 2.528328 39 H 6.397132 4.495186 4.500342 2.338637 3.879276 40 H 6.953931 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637915 2.992529 5.760324 4.855219 2.130686 43 H 2.443901 6.818634 11.098989 6.059849 6.589623 44 H 7.884496 6.060819 6.605065 4.668830 3.130901 45 H 4.405046 8.662627 12.625257 6.917914 7.887948 46 H 4.927941 7.580337 10.212273 4.181622 6.528692 47 H 6.755973 10.860330 14.509672 8.450712 9.721875 48 H 7.127422 10.038429 12.483565 6.420987 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124571 2.269318 0.000000 9 N 7.620514 11.150999 13.294808 0.000000 10 C 3.259542 2.981923 4.402398 10.471727 0.000000 11 C 2.489885 4.477506 5.836096 10.058248 1.558272 12 C 3.661309 2.431650 3.608397 10.608357 1.545998 13 C 4.680497 3.328903 4.134714 11.886403 1.529507 14 C 2.976526 5.407414 6.876424 10.042898 2.541841 15 C 1.301384 4.945006 6.490345 8.878688 2.539500 16 C 5.548838 4.139090 4.254089 12.994161 2.566539 17 C 5.484102 3.630466 4.466752 12.256797 2.548544 18 C 1.377974 6.117377 7.906023 6.863425 4.428345 19 C 6.873090 5.025308 4.696942 14.280696 3.858752 20 C 6.819283 4.602808 4.891217 13.600056 3.841609 21 C 6.177043 2.211264 1.325373 12.734077 3.512920 22 C 2.318871 6.444841 7.936770 7.764973 4.747957 23 C 7.395704 5.194956 4.979767 14.531218 4.325179 24 C 2.452685 6.938166 8.890296 5.399669 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069019 26 C 3.742656 7.995551 9.862961 4.835583 6.807059 27 C 2.837452 6.983330 9.106196 4.835969 5.722198 28 C 4.879075 8.940560 10.899053 3.515384 7.935303 29 C 4.221949 8.043981 10.216556 3.514522 7.022650 30 C 5.079089 8.969870 11.069536 2.592846 8.037529 31 C 6.469239 10.143238 12.273218 1.169490 9.363322 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112236 2.718745 4.223332 9.656499 2.161814 34 H 4.066581 3.309070 3.924192 11.200962 2.202359 35 H 2.752060 5.345878 7.080546 9.272760 2.816374 36 H 4.023631 5.499821 6.754236 11.014899 2.759746 37 H 3.183571 6.416965 7.837751 10.016561 3.494626 38 H 3.848401 2.036545 4.123306 9.901450 1.933709 39 H 5.242438 3.559116 4.831464 11.546903 2.716139 40 H 7.614855 5.836199 5.196413 15.126032 4.720003 41 H 7.550351 5.200613 5.515593 13.995626 4.713463 42 H 6.480335 3.238616 2.156081 13.286140 3.897749 43 H 3.361928 7.264604 8.658301 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910090 45 H 4.100910 8.245139 9.945269 5.638849 7.038428 46 H 2.461048 6.383038 8.545059 5.654548 5.008133 47 H 5.844814 9.812769 11.704397 3.497487 8.886342 48 H 4.853834 8.324308 10.556848 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527055 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501460 2.900334 3.863582 2.487723 0.000000 16 C 3.175583 3.077197 1.395157 3.821142 4.502910 17 C 3.561665 3.647759 1.396625 3.591182 4.895317 18 C 3.667856 4.465134 5.896801 4.266640 2.218643 19 C 4.455977 4.380383 2.452260 4.841790 5.842317 20 C 4.741350 4.805389 2.441105 4.652798 6.155512 21 C 4.798632 2.532087 3.406113 5.983014 5.410048 22 C 3.907408 4.485170 6.150278 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164343 6.528274 24 C 4.932429 5.641410 7.049969 5.295438 3.580018 25 C 5.598197 3.472834 4.017857 6.504805 6.180393 26 C 6.160018 6.687639 8.310159 6.611694 4.721863 27 C 5.227046 6.045795 7.131981 5.283653 4.131765 28 C 7.355670 7.865534 9.434803 7.672025 5.972255 29 C 6.590749 7.325675 8.410754 6.556568 5.515998 30 C 7.549328 8.154409 9.488151 7.656205 6.312976 31 C 8.920764 9.492368 10.793640 8.952377 7.719245 32 H 1.095862 2.801148 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186516 2.642750 34 H 2.733433 1.090664 2.894043 4.204477 3.055642 35 H 2.162049 4.182767 3.502184 1.090986 2.748528 36 H 2.167796 4.228200 2.671658 1.092983 3.441524 37 H 2.163282 4.700648 3.999813 1.092162 2.728957 38 H 3.222203 2.433867 2.692269 3.769124 3.741900 39 H 3.743978 3.893885 2.131671 3.593998 4.909471 40 H 5.173024 5.056530 3.427959 5.629168 6.493663 41 H 5.621536 5.718177 3.426277 5.354409 7.007203 42 H 4.941370 2.866120 3.708870 6.203378 5.552245 43 H 4.942717 5.336944 7.144159 5.843054 3.495846 44 H 6.458162 4.456021 4.813042 7.234650 7.034381 45 H 6.337550 6.752523 8.532579 6.954183 4.842847 46 H 4.582163 5.547614 6.332905 4.472197 3.733362 47 H 8.292694 8.715601 10.397208 8.667876 6.866072 48 H 7.060872 7.837439 8.700665 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656555 6.785488 0.000000 19 C 1.385040 2.785723 8.014960 0.000000 20 C 2.757825 1.391143 8.125636 2.427380 0.000000 21 C 3.402132 4.127124 6.924970 4.114127 4.741284 22 C 6.649445 7.239772 1.376703 8.010795 8.519382 23 C 2.366286 2.385798 8.641046 1.387354 1.386598 24 C 7.941635 7.779520 1.463879 9.287645 9.147619 25 C 4.567219 4.128241 7.414608 5.156642 4.759715 26 C 9.123940 9.107434 2.503358 10.490180 10.477682 27 C 8.196527 7.623507 2.482287 9.483032 8.981757 28 C 10.336044 10.121242 3.772444 11.691498 11.500136 29 C 9.523872 8.803094 3.759310 10.793019 10.149136 30 C 10.524805 9.993363 4.270600 11.838380 11.359637 31 C 11.873927 11.218375 5.693944 13.172069 12.572905 32 H 2.772138 3.861112 4.307455 4.003828 4.835231 33 H 4.134293 4.466964 3.699608 5.457700 5.719011 34 H 2.952236 4.199341 4.726891 4.237148 5.201588 35 H 4.537990 3.777436 4.084468 5.554291 4.932949 36 H 3.347808 2.966995 5.334127 4.131384 3.813411 37 H 4.555316 4.597671 4.284892 5.519710 5.550999 38 H 3.973710 2.853333 4.934912 5.020710 4.165435 39 H 3.352958 1.084760 6.559271 3.870447 2.148372 40 H 2.153576 3.868421 8.680636 1.082753 3.412944 41 H 3.841403 2.165386 8.883590 3.402243 1.083672 42 H 3.308062 4.620577 7.161974 3.951119 5.121114 43 H 7.562603 8.271625 2.221464 8.915807 9.539926 44 H 5.448552 4.657884 8.147882 5.913413 5.173088 45 H 9.206932 9.459388 2.733616 10.582663 10.810459 46 H 7.470059 6.706891 2.674743 8.704360 8.043630 47 H 11.248068 11.131786 4.647523 12.615406 12.512356 48 H 9.895627 8.926780 4.628929 11.105508 10.232283 21 22 23 24 25 21 C 0.000000 22 C 6.830747 0.000000 23 C 4.712843 8.830752 0.000000 24 C 8.028486 2.531810 9.800408 0.000000 25 C 2.088018 7.664151 5.218719 8.241950 0.000000 26 C 8.987514 3.009875 11.079727 1.404596 9.261159 27 C 8.382427 3.777856 9.803271 1.404065 8.287754 28 C 10.113051 4.392573 12.197014 2.426397 10.192288 29 C 9.577451 4.954255 11.044861 2.426744 9.312707 30 C 10.389900 5.209895 12.190076 2.806824 10.223383 31 C 11.663683 6.608817 13.463964 4.230180 11.362726 32 H 4.769408 4.220695 4.865211 5.680621 5.927805 33 H 3.261399 3.777075 6.106433 4.772435 3.893303 34 H 2.650050 4.435219 5.188768 6.037590 4.135317 35 H 6.311293 4.899356 5.688806 4.866763 6.504447 36 H 5.949564 5.809697 4.298588 6.363690 6.447186 37 H 6.865291 4.714222 5.933423 5.295522 7.529825 38 H 3.739955 5.586805 5.063450 5.680926 3.226359 39 H 4.611133 7.203518 3.373345 7.386064 4.187611 40 H 4.581816 8.530255 2.162902 10.014643 5.867473 41 H 5.565297 9.384208 2.144957 9.807364 5.254105 42 H 1.081383 6.873573 4.810227 8.374191 3.149091 43 H 7.545242 1.080708 9.798922 2.938023 8.440644 44 H 3.132582 8.506061 5.763959 8.849564 1.081013 45 H 8.994414 2.702597 11.292865 2.164341 9.474747 46 H 7.864545 4.051346 8.925972 2.148186 7.686444 47 H 10.907912 5.048940 13.172286 3.409714 11.036782 48 H 10.014496 5.899607 11.226339 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747264 5.236954 6.895105 6.474618 7.219560 34 H 6.980636 6.633678 8.245481 7.953400 8.685373 35 H 6.244792 4.596368 7.173096 5.787497 6.985134 36 H 7.692341 6.284745 8.739640 7.524227 8.673952 37 H 6.527718 5.374631 7.590558 6.620329 7.638496 38 H 6.927981 5.495882 7.831752 6.592441 7.692277 39 H 8.742105 7.056995 9.650021 8.146777 9.392423 40 H 11.161101 10.312260 12.409104 11.648397 12.641517 41 H 11.164499 9.507704 12.112977 10.597548 11.862532 42 H 9.276519 8.867818 10.477189 10.116252 10.869281 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545938 3.311436 0.000000 34 H 10.061436 2.564594 1.776587 0.000000 35 H 8.218726 3.060422 4.287587 4.715482 0.000000 36 H 9.943748 2.496138 4.740886 4.513052 1.773174 37 H 8.929342 2.486968 4.912009 4.842231 1.770630 38 H 8.879428 4.030810 2.561922 3.493684 3.465309 39 H 10.550891 4.311898 4.500805 4.652687 3.455689 40 H 14.000617 4.536963 6.138542 4.707790 6.437468 41 H 13.013013 5.810848 6.567361 6.204317 5.485120 42 H 12.187023 4.674181 3.656003 2.544584 6.692941 43 H 6.607764 5.156997 4.584942 5.190094 5.964492 44 H 11.681360 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822043 6.887355 6.744359 46 H 4.593724 5.575010 4.866909 6.222515 3.671440 47 H 2.674471 8.946558 7.720721 9.031964 8.214238 48 H 2.673212 8.048979 7.046042 8.555322 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119272 4.649121 2.380487 0.000000 40 H 4.944860 6.183327 5.997488 4.953118 0.000000 41 H 4.480566 6.246507 4.717249 2.499215 4.300357 42 H 6.157311 6.977076 4.550392 5.269134 4.181270 43 H 6.856009 5.696110 6.559565 8.254971 9.369640 44 H 7.140048 8.291948 3.748267 4.555945 6.652984 45 H 8.034730 6.818872 7.355843 9.205074 11.167749 46 H 5.409716 4.672020 4.714832 6.089709 9.581674 47 H 9.745072 8.545816 8.813008 10.686404 13.296518 48 H 7.740582 6.970197 6.780474 8.170880 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522596 0.000000 44 H 5.465129 4.165545 9.284430 0.000000 45 H 11.571688 9.171296 2.215357 10.154924 0.000000 46 H 8.520414 8.398584 4.799545 8.139921 4.297837 47 H 13.147955 11.231714 4.669500 11.549596 2.454409 48 H 10.575659 10.629221 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935732 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976459856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3424 3121. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000004344 -0.000002058 2 9 -0.000000177 -0.000003016 -0.000002060 3 9 0.000000116 0.000001943 -0.000002467 4 8 0.000000129 0.000001967 0.000000711 5 7 -0.000000476 -0.000001671 0.000002959 6 7 0.000000073 -0.000000329 -0.000001235 7 7 0.000000032 0.000000267 0.000004310 8 7 -0.000000444 -0.000001903 0.000004940 9 7 0.000000201 0.000003310 0.000002416 10 6 -0.000000132 -0.000000025 -0.000000295 11 6 -0.000000037 -0.000000434 -0.000002331 12 6 -0.000000251 -0.000001995 0.000001223 13 6 -0.000000087 0.000000575 -0.000000905 14 6 0.000000261 0.000001449 -0.000003796 15 6 -0.000000152 -0.000001195 -0.000001827 16 6 0.000000230 -0.000000876 -0.000001874 17 6 0.000000378 0.000002597 -0.000000366 18 6 -0.000000017 -0.000001611 -0.000000777 19 6 0.000000037 -0.000000591 -0.000002139 20 6 0.000000461 0.000003158 -0.000001166 21 6 -0.000000234 -0.000002369 0.000003708 22 6 -0.000000322 -0.000003483 -0.000001236 23 6 0.000000216 0.000001503 -0.000001930 24 6 -0.000000045 -0.000000538 -0.000000152 25 6 -0.000000183 0.000000073 0.000005647 26 6 -0.000000229 -0.000001736 0.000000241 27 6 0.000000111 0.000001719 0.000000178 28 6 -0.000000142 -0.000000783 0.000001065 29 6 0.000000075 0.000002704 0.000000692 30 6 0.000000059 0.000001469 0.000001226 31 6 0.000000352 0.000002530 0.000001760 32 1 -0.000000012 -0.000001753 -0.000003196 33 1 -0.000000277 -0.000001931 0.000001959 34 1 -0.000000327 -0.000003363 0.000000490 35 1 0.000000371 0.000002736 -0.000002998 36 1 0.000000415 0.000002096 -0.000004184 37 1 0.000000320 0.000001046 -0.000005299 38 1 0.000000136 0.000001921 0.000002139 39 1 0.000000290 0.000003817 0.000000085 40 1 -0.000000078 -0.000001825 -0.000002869 41 1 0.000000437 0.000004725 -0.000000898 42 1 -0.000000466 -0.000004019 0.000002614 43 1 -0.000000437 -0.000004956 -0.000001088 44 1 -0.000000152 0.000001189 0.000006769 45 1 -0.000000308 -0.000003454 0.000000035 46 1 0.000000274 0.000002676 -0.000000196 47 1 -0.000000180 -0.000001717 0.000001230 48 1 0.000000381 0.000004448 0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000052 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 2.73D-12 DEPred=-4.35D-12 R=-6.27D-01 Trust test=-6.27D-01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00490 0.00542 Eigenvalues --- 0.00726 0.00991 0.01323 0.01399 0.01545 Eigenvalues --- 0.01630 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02152 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02350 Eigenvalues --- 0.02428 0.02464 0.02786 0.02935 0.03892 Eigenvalues --- 0.04308 0.04955 0.05147 0.05417 0.05628 Eigenvalues --- 0.05661 0.05712 0.05959 0.06486 0.06865 Eigenvalues --- 0.07752 0.07793 0.08368 0.09258 0.12739 Eigenvalues --- 0.14510 0.15314 0.15803 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16021 0.16058 0.16136 0.16378 0.17353 Eigenvalues --- 0.17718 0.19037 0.19417 0.20951 0.21992 Eigenvalues --- 0.22475 0.22822 0.23164 0.23535 0.23867 Eigenvalues --- 0.24039 0.24491 0.24597 0.24896 0.24980 Eigenvalues --- 0.25070 0.25432 0.25924 0.26253 0.27017 Eigenvalues --- 0.27361 0.28335 0.29302 0.30177 0.31049 Eigenvalues --- 0.32223 0.33003 0.33568 0.33831 0.34333 Eigenvalues --- 0.34487 0.34573 0.34593 0.34877 0.35241 Eigenvalues --- 0.35341 0.35376 0.35393 0.35534 0.35581 Eigenvalues --- 0.35631 0.35716 0.35891 0.35978 0.36383 Eigenvalues --- 0.36854 0.40908 0.41511 0.42099 0.42303 Eigenvalues --- 0.42667 0.43301 0.45116 0.45285 0.46037 Eigenvalues --- 0.46302 0.46694 0.46990 0.47330 0.47437 Eigenvalues --- 0.47939 0.48354 0.49187 0.50097 0.51083 Eigenvalues --- 0.52235 0.53044 0.54610 0.55187 0.59050 Eigenvalues --- 0.62965 0.64328 1.22025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.50343188D-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= 1.41742707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.092730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456001 2.590358 2 9 0 -3.561554 -1.046824 1.719228 3 9 0 -6.947962 -0.992622 -1.521391 4 8 0 -0.807810 0.398151 -1.194915 5 7 0 -2.256764 1.996808 0.866898 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030651 2.790689 -0.215347 8 7 0 -3.938272 3.410147 0.846283 9 7 0 8.794286 0.587415 -1.735568 10 6 0 -1.523848 -0.145813 -0.105969 11 6 0 -0.842235 -1.501018 0.250455 12 6 0 -1.428043 0.829451 1.089769 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970516 15 6 0 0.517352 -1.309154 0.857983 16 6 0 -3.939317 -0.824014 0.435022 17 6 0 -3.439404 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121722 20 6 0 -4.766104 -0.362166 -2.155096 21 6 0 -3.399937 2.371780 1.469664 22 6 0 2.418162 -1.093336 2.365033 23 6 0 -5.660593 -0.795968 -1.188472 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618053 -0.172510 26 6 0 5.138316 -0.426536 1.262542 27 6 0 4.131930 -0.414767 -0.932654 28 6 0 6.369650 -0.127740 0.707304 29 6 0 5.358911 -0.115973 -1.500377 30 6 0 6.490982 0.030039 -0.683437 31 6 0 7.755491 0.336300 -1.260642 32 1 0 -1.480910 -1.969990 1.007471 33 1 0 -0.388114 1.150032 1.199532 34 1 0 -1.755023 0.369030 2.022852 35 1 0 -0.120089 -1.965631 -1.733756 36 1 0 -1.752158 -2.572909 -1.399523 37 1 0 -0.343169 -3.381838 -0.694658 38 1 0 -1.067679 1.334296 -1.263734 39 1 0 -2.718113 0.171289 -2.524768 40 1 0 -5.976003 -1.369982 0.872879 41 1 0 -5.106242 -0.186498 -3.168897 42 1 0 -3.783534 1.870533 2.347726 43 1 0 3.092349 -1.056908 3.208878 44 1 0 -3.189161 4.403552 -0.905319 45 1 0 5.064207 -0.543968 2.339123 46 1 0 3.253683 -0.528098 -1.558717 47 1 0 7.242962 -0.014511 1.340712 48 1 0 5.450962 0.006078 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429321 0.000000 3 F 8.750073 4.687463 0.000000 4 O 4.497809 4.261841 6.304150 0.000000 5 N 4.899467 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382397 8.719632 3.123604 4.944874 7 N 5.805594 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557251 5.835109 4.799834 2.196684 9 N 9.349212 12.933411 15.822792 9.619167 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372202 2.818296 5.004316 15 C 1.755707 4.177085 7.841718 2.980829 4.315691 16 C 5.210248 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291448 9.970651 4.342721 5.732532 19 C 6.532887 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764466 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014668 10.140943 5.030374 5.800719 23 C 7.480917 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679268 11.131280 5.174391 6.776323 25 C 6.931905 5.057955 6.174825 4.064917 2.089888 26 C 4.687811 8.733903 12.415670 6.486573 7.792069 27 C 4.985240 8.162210 11.110560 5.013048 7.061834 28 C 6.062721 10.024845 13.530480 7.443852 8.885617 29 C 6.297772 9.529273 12.338075 6.195650 8.250233 30 C 6.763725 10.391627 13.503823 7.325946 9.099164 31 C 8.182439 11.784234 14.765689 8.563777 10.369618 32 H 2.792864 2.384935 6.102381 3.303280 4.044403 33 H 3.169925 3.894481 7.417951 2.544572 2.078348 34 H 3.160364 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960947 6.900123 2.520075 5.199010 36 H 4.846371 3.915286 5.432177 3.124237 5.125779 37 H 3.965027 4.651574 7.072138 3.841154 5.918626 38 H 5.097772 4.559299 6.329192 0.973979 2.528327 39 H 6.397136 4.495186 4.500342 2.338639 3.879273 40 H 6.953920 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766019 5.401295 42 H 5.637910 2.992534 5.760324 4.855219 2.130686 43 H 2.443901 6.818620 11.098983 6.059854 6.589618 44 H 7.884498 6.060819 6.605061 4.668826 3.130900 45 H 4.405046 8.662614 12.625255 6.917919 7.887941 46 H 4.927941 7.580334 10.212284 4.181629 6.528690 47 H 6.755972 10.860318 14.509675 8.450718 9.721867 48 H 7.127422 10.038425 12.483578 6.420993 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124567 2.269319 0.000000 9 N 7.620515 11.150997 13.294803 0.000000 10 C 3.259543 2.981922 4.402395 10.471728 0.000000 11 C 2.489886 4.477505 5.836094 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680499 3.328902 4.134710 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484108 3.630464 4.466746 12.256808 2.548544 18 C 1.377974 6.117375 7.906019 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280699 3.858752 20 C 6.819289 4.602807 4.891210 13.600069 3.841609 21 C 6.177039 2.211265 1.325373 12.734069 3.512920 22 C 2.318871 6.444839 7.936764 7.764973 4.747957 23 C 7.395707 5.194956 4.979762 14.531227 4.325179 24 C 2.452685 6.938164 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069017 26 C 3.742656 7.995547 9.862954 4.835584 6.807059 27 C 2.837453 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940557 10.899046 3.515384 7.935303 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079090 8.969868 11.069531 2.592847 8.037530 31 C 6.469239 10.143236 12.273213 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656490 2.161814 34 H 4.066575 3.309070 3.924192 11.200952 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848405 2.036544 4.123304 9.901454 1.933710 39 H 5.242447 3.559113 4.831457 11.546918 2.716140 40 H 7.614852 5.836200 5.196411 15.126031 4.720002 41 H 7.550358 5.200612 5.515585 13.995644 4.713463 42 H 6.480329 3.238616 2.156081 13.286129 3.897750 43 H 3.361928 7.264602 8.658294 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910088 45 H 4.100910 8.245136 9.945261 5.638850 7.038427 46 H 2.461048 6.383038 8.545058 5.654549 5.008135 47 H 5.844814 9.812765 11.704390 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047449 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842313 20 C 4.741351 4.805388 2.441105 4.652804 6.155514 21 C 4.798632 2.532087 3.406112 5.983016 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795742 5.164349 6.528273 24 C 4.932430 5.641404 7.049971 5.295438 3.580018 25 C 5.598195 3.472833 4.017854 6.504804 6.180391 26 C 6.160018 6.687632 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131985 5.283654 4.131765 28 C 7.355671 7.865526 9.434804 7.672027 5.972255 29 C 6.590750 7.325669 8.410759 6.556570 5.515998 30 C 7.549329 8.154402 9.488154 7.656207 6.312976 31 C 8.920765 9.492361 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894042 4.204478 3.055636 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671663 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741903 39 H 3.743980 3.893884 2.131671 3.594003 4.909476 40 H 5.173022 5.056529 3.427959 5.629172 6.493658 41 H 5.621537 5.718176 3.426277 5.354416 7.007206 42 H 4.941370 2.866121 3.708870 6.203381 5.552240 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458159 4.456020 4.813038 7.234647 7.034380 45 H 6.337550 6.752516 8.532577 6.954184 4.842847 46 H 4.582163 5.547610 6.332911 4.472197 3.733362 47 H 8.292694 8.715593 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700671 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014956 0.000000 20 C 2.757824 1.391143 8.125641 2.427381 0.000000 21 C 3.402133 4.127122 6.924964 4.114128 4.741283 22 C 6.649437 7.239774 1.376703 8.010787 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147626 25 C 4.567217 4.128236 7.414607 5.156640 4.759710 26 C 9.123935 9.107440 2.503358 10.490176 10.477687 27 C 8.196527 7.623517 2.482287 9.483034 8.981768 28 C 10.336040 10.121249 3.772444 11.691495 11.500144 29 C 9.523872 8.803105 3.759310 10.793022 10.149148 30 C 10.524804 9.993372 4.270600 11.838381 11.359648 31 C 11.873927 11.218385 5.693945 13.172071 12.572917 32 H 2.772133 3.861110 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952235 4.199340 4.726882 4.237146 5.201587 35 H 4.537995 3.777446 4.084469 5.554298 4.932959 36 H 3.347814 2.967000 5.334128 4.131392 3.813417 37 H 4.555318 4.597676 4.284892 5.519713 5.551005 38 H 3.973711 2.853335 4.934916 5.020712 4.165437 39 H 3.352958 1.084760 6.559280 3.870447 2.148371 40 H 2.153576 3.868421 8.680630 1.082753 3.412944 41 H 3.841403 2.165386 8.883597 3.402243 1.083672 42 H 3.308064 4.620576 7.161965 3.951120 5.121113 43 H 7.562595 8.271626 2.221464 8.915798 9.539925 44 H 5.448550 4.657877 8.147882 5.913411 5.173081 45 H 9.206925 9.459392 2.733616 10.582656 10.810461 46 H 7.470061 6.706903 2.674743 8.704365 8.043643 47 H 11.248063 11.131793 4.647522 12.615403 12.512362 48 H 9.895630 8.926793 4.628929 11.105514 10.232299 21 22 23 24 25 21 C 0.000000 22 C 6.830739 0.000000 23 C 4.712842 8.830748 0.000000 24 C 8.028479 2.531810 9.800411 0.000000 25 C 2.088018 7.664148 5.218716 8.241948 0.000000 26 C 8.987504 3.009875 11.079728 1.404596 9.261155 27 C 8.382422 3.777856 9.803278 1.404065 8.287753 28 C 10.113042 4.392573 12.197017 2.426397 10.192284 29 C 9.577446 4.954255 11.044869 2.426744 9.312706 30 C 10.389893 5.209895 12.190083 2.806824 10.223381 31 C 11.663675 6.608817 13.463972 4.230180 11.362724 32 H 4.769408 4.220695 4.865207 5.680620 5.927803 33 H 3.261398 3.777072 6.106432 4.772428 3.893302 34 H 2.650050 4.435209 5.188766 6.037580 4.135317 35 H 6.311294 4.899357 5.688816 4.866764 6.504446 36 H 5.949568 5.809698 4.298596 6.363691 6.447185 37 H 6.865292 4.714223 5.933428 5.295523 7.529823 38 H 3.739955 5.586809 5.063452 5.680930 3.226357 39 H 4.611131 7.203524 3.373345 7.386075 4.187605 40 H 4.581818 8.530244 2.162902 10.014639 5.867473 41 H 5.565295 9.384210 2.144957 9.807374 5.254099 42 H 1.081383 6.873562 4.810227 8.374182 3.149091 43 H 7.545233 1.080707 9.798916 2.938022 8.440641 44 H 3.132581 8.506060 5.763954 8.849564 1.081013 45 H 8.994402 2.702596 11.292863 2.164341 9.474742 46 H 7.864543 4.051346 8.925982 2.148186 7.686445 47 H 10.907901 5.048939 13.172288 3.409714 11.036778 48 H 10.014492 5.899607 11.226350 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747257 5.236946 6.895096 6.474610 7.219551 34 H 6.980625 6.633670 8.245469 7.953392 8.685363 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590559 6.620330 7.638498 38 H 6.927984 5.495886 7.831755 6.592445 7.692281 39 H 8.742116 7.057009 9.650033 8.146792 9.392437 40 H 11.161094 10.312260 12.409099 11.648398 12.641515 41 H 11.164508 9.507719 12.112988 10.597564 11.862546 42 H 9.276506 8.867811 10.477176 10.116245 10.869271 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764436 10.700656 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545929 3.311439 0.000000 34 H 10.061426 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912007 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465309 39 H 10.550906 4.311897 4.500805 4.652686 3.455699 40 H 14.000616 4.536958 6.138541 4.707788 6.437474 41 H 13.013029 5.810845 6.567360 6.204316 5.485131 42 H 12.187013 4.674182 3.656002 2.544585 6.692943 43 H 6.607764 5.156996 4.584940 5.190084 5.964492 44 H 11.681361 6.870148 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822036 6.887343 6.744360 46 H 4.593725 5.575011 4.866902 6.222509 3.671441 47 H 2.674472 8.946558 7.720713 9.031952 8.214240 48 H 2.673213 8.048979 7.046034 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649126 2.380489 0.000000 40 H 4.944868 6.183329 5.997490 4.953117 0.000000 41 H 4.480572 6.246513 4.717251 2.499215 4.300358 42 H 6.157317 6.977078 4.550392 5.269132 4.181272 43 H 6.856009 5.696111 6.559568 8.254976 9.369627 44 H 7.140045 8.291945 3.748264 4.555937 6.652982 45 H 8.034731 6.818874 7.355846 9.205082 11.167739 46 H 5.409717 4.672020 4.714838 6.089725 9.581677 47 H 9.745074 8.545818 8.813011 10.686415 13.296511 48 H 7.740583 6.970198 6.780479 8.170897 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522583 0.000000 44 H 5.465121 4.165545 9.284428 0.000000 45 H 11.571694 9.171282 2.215356 10.154922 0.000000 46 H 8.520430 8.398581 4.799545 8.139923 4.297837 47 H 13.147965 11.231700 4.669500 11.549595 2.454409 48 H 10.575679 10.629215 6.335630 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978415687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000003936 -0.000001994 2 9 -0.000000278 -0.000003000 -0.000002092 3 9 0.000000160 0.000001945 -0.000002467 4 8 0.000000154 0.000001736 0.000000675 5 7 -0.000000153 -0.000001516 0.000003333 6 7 0.000000122 -0.000000143 -0.000001241 7 7 -0.000000294 0.000000172 0.000004275 8 7 -0.000000145 -0.000001528 0.000005189 9 7 0.000000252 0.000003322 0.000002390 10 6 -0.000000072 0.000000042 -0.000000262 11 6 0.000000063 -0.000000533 -0.000002408 12 6 -0.000000136 -0.000001849 0.000001354 13 6 0.000000003 0.000000514 -0.000001001 14 6 0.000000278 0.000001508 -0.000003802 15 6 -0.000000049 -0.000001564 -0.000001816 16 6 0.000000136 -0.000000972 -0.000001657 17 6 0.000000354 0.000002591 -0.000000444 18 6 -0.000000061 -0.000001395 -0.000000840 19 6 0.000000059 -0.000000589 -0.000002129 20 6 0.000000395 0.000003155 -0.000001173 21 6 -0.000000577 -0.000002719 0.000003233 22 6 -0.000000268 -0.000003844 -0.000001313 23 6 0.000000272 0.000001543 -0.000001963 24 6 -0.000000038 -0.000000487 -0.000000120 25 6 -0.000000333 0.000000091 0.000005466 26 6 -0.000000280 -0.000001748 0.000000180 27 6 0.000000147 0.000001709 0.000000224 28 6 -0.000000149 -0.000000778 0.000001028 29 6 0.000000159 0.000002701 0.000000725 30 6 0.000000093 0.000001481 0.000001139 31 6 0.000000163 0.000002489 0.000001862 32 1 -0.000000019 -0.000001734 -0.000003197 33 1 -0.000000224 -0.000002000 0.000001982 34 1 -0.000000329 -0.000003395 0.000000535 35 1 0.000000368 0.000002740 -0.000002983 36 1 0.000000344 0.000002106 -0.000004206 37 1 0.000000306 0.000001064 -0.000005287 38 1 0.000000069 0.000001926 0.000002182 39 1 0.000000338 0.000003851 0.000000040 40 1 -0.000000073 -0.000001818 -0.000002892 41 1 0.000000449 0.000004718 -0.000000859 42 1 -0.000000453 -0.000004045 0.000002599 43 1 -0.000000430 -0.000005005 -0.000001078 44 1 -0.000000151 0.000001234 0.000006779 45 1 -0.000000297 -0.000003457 0.000000026 46 1 0.000000262 0.000002682 -0.000000199 47 1 -0.000000176 -0.000001713 0.000001211 48 1 0.000000384 0.000004449 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000040 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 1.09D-11 DEPred=-4.09D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00309 0.00490 0.00540 Eigenvalues --- 0.00730 0.00992 0.01324 0.01398 0.01546 Eigenvalues --- 0.01627 0.01805 0.01917 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02350 Eigenvalues --- 0.02428 0.02464 0.02806 0.02952 0.03886 Eigenvalues --- 0.04302 0.04956 0.05154 0.05418 0.05628 Eigenvalues --- 0.05662 0.05714 0.05960 0.06500 0.06851 Eigenvalues --- 0.07747 0.07797 0.08369 0.09250 0.12733 Eigenvalues --- 0.14517 0.15303 0.15784 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16021 0.16057 0.16135 0.16376 0.17365 Eigenvalues --- 0.17753 0.19035 0.19419 0.20958 0.21991 Eigenvalues --- 0.22476 0.22815 0.23173 0.23534 0.23860 Eigenvalues --- 0.24042 0.24501 0.24604 0.24898 0.24982 Eigenvalues --- 0.25068 0.25431 0.25920 0.26254 0.27002 Eigenvalues --- 0.27367 0.28340 0.29268 0.30166 0.31071 Eigenvalues --- 0.32226 0.33008 0.33571 0.33801 0.34334 Eigenvalues --- 0.34491 0.34573 0.34593 0.34877 0.35236 Eigenvalues --- 0.35342 0.35377 0.35395 0.35533 0.35582 Eigenvalues --- 0.35630 0.35720 0.35892 0.35978 0.36374 Eigenvalues --- 0.36857 0.40948 0.41495 0.42099 0.42308 Eigenvalues --- 0.42661 0.43330 0.45170 0.45276 0.46025 Eigenvalues --- 0.46244 0.46695 0.46990 0.47327 0.47440 Eigenvalues --- 0.47953 0.48345 0.49196 0.50094 0.51111 Eigenvalues --- 0.52259 0.53054 0.54619 0.55217 0.59029 Eigenvalues --- 0.62975 0.64297 1.22008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.52668555D-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= 1.41692042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 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-0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.969140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455995 2.590361 2 9 0 -3.561560 -1.046821 1.719227 3 9 0 -6.947958 -0.992624 -1.521403 4 8 0 -0.807809 0.398152 -1.194910 5 7 0 -2.256767 1.996808 0.866902 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030653 2.790690 -0.215343 8 7 0 -3.938274 3.410149 0.846288 9 7 0 8.794284 0.587411 -1.735575 10 6 0 -1.523848 -0.145813 -0.105965 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428046 0.829451 1.089773 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410791 -0.970511 15 6 0 0.517353 -1.309153 0.857986 16 6 0 -3.939319 -0.824013 0.435020 17 6 0 -3.439399 -0.163295 -1.786867 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271887 -1.034818 0.121716 20 6 0 -4.766098 -0.362169 -2.155102 21 6 0 -3.399941 2.371779 1.469665 22 6 0 2.418164 -1.093335 2.365034 23 6 0 -5.660589 -0.795970 -1.188480 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068445 3.618056 -0.172505 26 6 0 5.138317 -0.426535 1.262539 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127740 0.707300 29 6 0 5.358909 -0.115975 -1.500380 30 6 0 6.490981 0.030037 -0.683442 31 6 0 7.755490 0.336298 -1.260648 32 1 0 -1.480910 -1.969989 1.007476 33 1 0 -0.388117 1.150032 1.199538 34 1 0 -1.755028 0.369030 2.022856 35 1 0 -0.120091 -1.965631 -1.733753 36 1 0 -1.752159 -2.572909 -1.399518 37 1 0 -0.343170 -3.381837 -0.694654 38 1 0 -1.067678 1.334296 -1.263729 39 1 0 -2.718106 0.171286 -2.524768 40 1 0 -5.976006 -1.369981 0.872871 41 1 0 -5.106233 -0.186502 -3.168904 42 1 0 -3.783540 1.870531 2.347726 43 1 0 3.092352 -1.056908 3.208878 44 1 0 -3.189160 4.403557 -0.905312 45 1 0 5.064209 -0.543967 2.339121 46 1 0 3.253681 -0.528099 -1.558717 47 1 0 7.242963 -0.014512 1.340707 48 1 0 5.450960 0.006075 -2.574482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497805 4.261841 6.304148 0.000000 5 N 4.899465 3.419448 6.053757 2.984335 0.000000 6 N 2.573566 5.382402 8.719630 3.123601 4.944876 7 N 5.805591 4.562098 6.340280 2.859920 1.361114 8 N 6.986642 4.557250 5.835116 4.799836 2.196684 9 N 9.349212 12.933417 15.822786 9.619165 11.440499 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372412 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372197 2.818296 5.004317 15 C 1.755707 4.177091 7.841719 2.980827 4.315693 16 C 5.210253 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291455 9.970651 4.342718 5.732535 19 C 6.532892 2.340386 2.347517 4.869794 4.340162 20 C 7.367162 4.114619 2.357872 4.143441 4.581923 21 C 5.764467 3.431506 5.731851 4.208838 1.345650 22 C 1.710372 6.014677 10.140946 5.030372 5.800722 23 C 7.480920 3.594943 1.344183 4.997544 4.859034 24 C 3.975589 7.679275 11.131278 5.174387 6.776326 25 C 6.931903 5.057953 6.174829 4.064920 2.089888 26 C 4.687811 8.733910 12.415669 6.486569 7.792073 27 C 4.985240 8.162215 11.110555 5.013046 7.061837 28 C 6.062721 10.024852 13.530478 7.443849 8.885621 29 C 6.297772 9.529277 12.338069 6.195648 8.250237 30 C 6.763725 10.391633 13.503818 7.325943 9.099168 31 C 8.182439 11.784240 14.765683 8.563774 10.369622 32 H 2.792865 2.384940 6.102384 3.303280 4.044403 33 H 3.169921 3.894482 7.417952 2.544573 2.078349 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900117 2.520075 5.199011 36 H 4.846372 3.915284 5.432171 3.124238 5.125778 37 H 3.965029 4.651576 7.072134 3.841154 5.918626 38 H 5.097768 4.559298 6.329190 0.973979 2.528329 39 H 6.397132 4.495186 4.500342 2.338637 3.879277 40 H 6.953927 2.578818 2.611444 5.840572 5.016776 41 H 8.319627 5.198075 2.599239 4.766017 5.401298 42 H 5.637911 2.992529 5.760326 4.855219 2.130686 43 H 2.443901 6.818629 11.098987 6.059852 6.589621 44 H 7.884496 6.060818 6.605066 4.668830 3.130901 45 H 4.405046 8.662622 12.625256 6.917916 7.887944 46 H 4.927941 7.580337 10.212278 4.181626 6.528693 47 H 6.755972 10.860326 14.509673 8.450715 9.721871 48 H 7.127422 10.038428 12.483570 6.420991 8.672670 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151000 13.294807 0.000000 10 C 3.259543 2.981923 4.402398 10.471728 0.000000 11 C 2.489886 4.477506 5.836096 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545998 13 C 4.680498 3.328903 4.134714 11.886405 1.529507 14 C 2.976527 5.407414 6.876425 10.042899 2.541841 15 C 1.301384 4.945006 6.490344 8.878688 2.539501 16 C 5.548837 4.139089 4.254089 12.994162 2.566538 17 C 5.484104 3.630466 4.466753 12.256802 2.548543 18 C 1.377974 6.117377 7.906021 6.863426 4.428345 19 C 6.873090 5.025308 4.696942 14.280698 3.858752 20 C 6.819285 4.602809 4.891218 13.600061 3.841609 21 C 6.177041 2.211264 1.325373 12.734075 3.512920 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395705 5.194956 4.979768 14.531222 4.325179 24 C 2.452685 6.938166 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069019 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983331 9.106196 4.835969 5.722199 28 C 4.879075 8.940559 10.899049 3.515384 7.935304 29 C 4.221949 8.043982 10.216556 3.514522 7.022651 30 C 5.079089 8.969870 11.069534 2.592847 8.037530 31 C 6.469239 10.143239 12.273217 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112233 2.718745 4.223332 9.656496 2.161814 34 H 4.066578 3.309070 3.924192 11.200958 2.202359 35 H 2.752060 5.345878 7.080547 9.272761 2.816374 36 H 4.023631 5.499821 6.754238 11.014900 2.759746 37 H 3.183571 6.416965 7.837752 10.016562 3.494626 38 H 3.848403 2.036546 4.123306 9.901453 1.933710 39 H 5.242441 3.559117 4.831466 11.546909 2.716139 40 H 7.614855 5.836199 5.196413 15.126033 4.720002 41 H 7.550353 5.200614 5.515595 13.995633 4.713463 42 H 6.480332 3.238616 2.156081 13.286136 3.897750 43 H 3.361927 7.264604 8.658298 7.724211 5.755656 44 H 7.321726 2.102269 2.148518 12.603779 4.910090 45 H 4.100910 8.245137 9.945264 5.638850 7.038427 46 H 2.461048 6.383040 8.545061 5.654549 5.008135 47 H 5.844814 9.812767 11.704393 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047446 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821144 4.502908 17 C 3.561665 3.647759 1.396625 3.591182 4.895317 18 C 3.667856 4.465132 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842316 20 C 4.741350 4.805389 2.441104 4.652799 6.155512 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164345 6.528273 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598197 3.472834 4.017858 6.504806 6.180392 26 C 6.160018 6.687636 8.310159 6.611694 4.721863 27 C 5.227046 6.045793 7.131983 5.283653 4.131765 28 C 7.355671 7.865530 9.434803 7.672026 5.972255 29 C 6.590749 7.325673 8.410757 6.556569 5.515998 30 C 7.549329 8.154406 9.488153 7.656206 6.312976 31 C 8.920765 9.492366 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894043 4.204477 3.055639 35 H 2.162049 4.182766 3.502186 1.090986 2.748528 36 H 2.167796 4.228200 2.671660 1.092983 3.441524 37 H 2.163282 4.700648 3.999814 1.092162 2.728957 38 H 3.222203 2.433867 2.692269 3.769123 3.741901 39 H 3.743978 3.893885 2.131671 3.593998 4.909472 40 H 5.173024 5.056530 3.427959 5.629170 6.493661 41 H 5.621536 5.718177 3.426277 5.354410 7.007204 42 H 4.941370 2.866120 3.708871 6.203380 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458162 4.456021 4.813042 7.234651 7.034381 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547613 6.332908 4.472197 3.733362 47 H 8.292694 8.715597 10.397208 8.667877 6.866072 48 H 7.060872 7.837438 8.700668 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656554 6.785489 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757824 1.391143 8.125637 2.427381 0.000000 21 C 3.402132 4.127125 6.924967 4.114128 4.741286 22 C 6.649442 7.239772 1.376703 8.010792 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941634 7.779523 1.463879 9.287645 9.147621 25 C 4.567218 4.128242 7.414608 5.156642 4.759716 26 C 9.123938 9.107436 2.503358 10.490178 10.477683 27 C 8.196527 7.623511 2.482287 9.483033 8.981761 28 C 10.336043 10.121244 3.772444 11.691497 11.500139 29 C 9.523872 8.803098 3.759309 10.793021 10.149140 30 C 10.524805 9.993366 4.270600 11.838381 11.359641 31 C 11.873928 11.218379 5.693945 13.172070 12.572910 32 H 2.772137 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699606 5.457699 5.719011 34 H 2.952237 4.199341 4.726887 4.237148 5.201589 35 H 4.537992 3.777439 4.084468 5.554294 4.932951 36 H 3.347811 2.966995 5.334127 4.131388 3.813412 37 H 4.555317 4.597671 4.284892 5.519711 5.551000 38 H 3.973710 2.853333 4.934914 5.020710 4.165435 39 H 3.352958 1.084760 6.559274 3.870447 2.148371 40 H 2.153576 3.868421 8.680635 1.082753 3.412944 41 H 3.841403 2.165386 8.883592 3.402243 1.083672 42 H 3.308063 4.620578 7.161970 3.951120 5.121116 43 H 7.562600 8.271625 2.221464 8.915803 9.539925 44 H 5.448551 4.657885 8.147883 5.913413 5.173089 45 H 9.206929 9.459388 2.733616 10.582660 10.810459 46 H 7.470060 6.706896 2.674743 8.704363 8.043635 47 H 11.248066 11.131788 4.647522 12.615405 12.512358 48 H 9.895629 8.926785 4.628929 11.105511 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712844 8.830750 0.000000 24 C 8.028483 2.531810 9.800409 0.000000 25 C 2.088018 7.664150 5.218720 8.241949 0.000000 26 C 8.987509 3.009875 11.079727 1.404596 9.261157 27 C 8.382426 3.777856 9.803274 1.404065 8.287755 28 C 10.113047 4.392573 12.197015 2.426397 10.192286 29 C 9.577450 4.954255 11.044864 2.426744 9.312709 30 C 10.389898 5.209895 12.190079 2.806824 10.223384 31 C 11.663680 6.608817 13.463967 4.230181 11.362727 32 H 4.769408 4.220695 4.865210 5.680620 5.927805 33 H 3.261399 3.777074 6.106433 4.772432 3.893303 34 H 2.650050 4.435214 5.188768 6.037585 4.135317 35 H 6.311294 4.899356 5.688810 4.866764 6.504448 36 H 5.949566 5.809697 4.298590 6.363690 6.447187 37 H 6.865292 4.714223 5.933425 5.295522 7.529825 38 H 3.739956 5.586807 5.063450 5.680928 3.226360 39 H 4.611135 7.203520 3.373345 7.386068 4.187612 40 H 4.581817 8.530251 2.162902 10.014642 5.867473 41 H 5.565299 9.384208 2.144957 9.807367 5.254107 42 H 1.081383 6.873568 4.810228 8.374187 3.149091 43 H 7.545238 1.080707 9.798920 2.938022 8.440643 44 H 3.132581 8.506061 5.763959 8.849564 1.081013 45 H 8.994407 2.702596 11.292864 2.164341 9.474743 46 H 7.864546 4.051345 8.925976 2.148186 7.686447 47 H 10.907907 5.048940 13.172287 3.409714 11.036780 48 H 10.014496 5.899607 11.226344 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747260 5.236951 6.895101 6.474615 7.219556 34 H 6.980631 6.633675 8.245475 7.953397 8.685368 35 H 6.244792 4.596369 7.173097 5.787498 6.985135 36 H 7.692342 6.284745 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590558 6.620329 7.638497 38 H 6.927982 5.495885 7.831754 6.592444 7.692279 39 H 8.742108 7.057000 9.650025 8.146782 9.392429 40 H 11.161098 10.312261 12.409102 11.648398 12.641517 41 H 11.164502 9.507710 12.112981 10.597554 11.862537 42 H 9.276512 8.867815 10.477183 10.116250 10.869277 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764437 10.700656 9.687609 10.624596 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545935 3.311437 0.000000 34 H 10.061432 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561922 3.493684 3.465309 39 H 10.550897 4.311897 4.500805 4.652687 3.455691 40 H 14.000617 4.536962 6.138541 4.707790 6.437471 41 H 13.013019 5.810847 6.567361 6.204318 5.485123 42 H 12.187020 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190090 5.964492 44 H 11.681363 6.870150 4.781387 5.187322 7.118431 45 H 4.579978 6.829743 5.822039 6.887348 6.744360 46 H 4.593725 5.575010 4.866907 6.222513 3.671440 47 H 2.674472 8.946558 7.720717 9.031958 8.214239 48 H 2.673213 8.048979 7.046040 8.555320 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119270 4.649121 2.380488 0.000000 40 H 4.944864 6.183328 5.997488 4.953117 0.000000 41 H 4.480567 6.246507 4.717249 2.499215 4.300358 42 H 6.157313 6.977077 4.550392 5.269135 4.181271 43 H 6.856009 5.696110 6.559567 8.254972 9.369635 44 H 7.140048 8.291948 3.748268 4.555946 6.652983 45 H 8.034730 6.818874 7.355844 9.205076 11.167745 46 H 5.409716 4.672019 4.714836 6.089715 9.581676 47 H 9.745073 8.545817 8.813009 10.686408 13.296516 48 H 7.740582 6.970196 6.780478 8.170887 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034410 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465130 4.165545 9.284429 0.000000 45 H 11.571689 9.171289 2.215357 10.154922 0.000000 46 H 8.520420 8.398584 4.799544 8.139925 4.297837 47 H 13.147958 11.231707 4.669500 11.549595 2.454409 48 H 10.575667 10.629220 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976615577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3654 2935. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000257 -0.000004304 -0.000002101 2 9 -0.000000138 -0.000003028 -0.000001985 3 9 0.000000343 0.000001977 -0.000002408 4 8 0.000000145 0.000001953 0.000000685 5 7 -0.000000393 -0.000001627 0.000002859 6 7 -0.000000138 -0.000000353 -0.000001202 7 7 -0.000000051 0.000000226 0.000004407 8 7 -0.000000535 -0.000001763 0.000004973 9 7 0.000000141 0.000003295 0.000002443 10 6 0.000000061 0.000000027 -0.000000243 11 6 0.000000077 -0.000000462 -0.000002276 12 6 -0.000000281 -0.000001912 0.000001247 13 6 0.000000145 0.000000600 -0.000000806 14 6 0.000000296 0.000001453 -0.000003788 15 6 -0.000000045 -0.000001198 -0.000001900 16 6 -0.000000113 -0.000000991 -0.000001705 17 6 0.000000190 0.000002637 -0.000000693 18 6 -0.000000121 -0.000001601 -0.000000875 19 6 -0.000000033 -0.000000549 -0.000002373 20 6 0.000000255 0.000003085 -0.000001049 21 6 -0.000000190 -0.000002515 0.000003698 22 6 -0.000000331 -0.000003539 -0.000001110 23 6 0.000000253 0.000001502 -0.000001888 24 6 -0.000000035 -0.000000526 -0.000000198 25 6 -0.000000078 0.000000028 0.000005557 26 6 -0.000000059 -0.000001706 0.000000288 27 6 0.000000180 0.000001746 0.000000026 28 6 -0.000000075 -0.000000747 0.000000807 29 6 0.000000281 0.000002729 0.000000844 30 6 0.000000067 0.000001471 0.000001213 31 6 0.000000158 0.000002485 0.000001854 32 1 -0.000000042 -0.000001757 -0.000003194 33 1 -0.000000305 -0.000001967 0.000001944 34 1 -0.000000330 -0.000003380 0.000000506 35 1 0.000000368 0.000002738 -0.000002994 36 1 0.000000369 0.000002092 -0.000004204 37 1 0.000000307 0.000001060 -0.000005303 38 1 0.000000120 0.000001919 0.000002149 39 1 0.000000354 0.000003839 0.000000056 40 1 -0.000000027 -0.000001807 -0.000002900 41 1 0.000000474 0.000004725 -0.000000865 42 1 -0.000000497 -0.000004033 0.000002658 43 1 -0.000000378 -0.000004958 -0.000001027 44 1 -0.000000170 0.000001214 0.000006760 45 1 -0.000000333 -0.000003464 0.000000087 46 1 0.000000240 0.000002671 -0.000000188 47 1 -0.000000228 -0.000001724 0.000001216 48 1 0.000000358 0.000004440 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000038 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 2.59D-11 DEPred=-2.97D-12 R=-8.73D+00 Trust test=-8.73D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00490 0.00542 Eigenvalues --- 0.00727 0.00992 0.01324 0.01398 0.01545 Eigenvalues --- 0.01630 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02349 Eigenvalues --- 0.02427 0.02464 0.02795 0.02957 0.03889 Eigenvalues --- 0.04336 0.04956 0.05148 0.05421 0.05628 Eigenvalues --- 0.05663 0.05721 0.05961 0.06503 0.06866 Eigenvalues --- 0.07758 0.07802 0.08372 0.09254 0.12733 Eigenvalues --- 0.14507 0.15306 0.15794 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16021 0.16058 0.16134 0.16376 0.17360 Eigenvalues --- 0.17731 0.19032 0.19416 0.20952 0.21992 Eigenvalues --- 0.22470 0.22816 0.23172 0.23536 0.23860 Eigenvalues --- 0.24041 0.24496 0.24601 0.24899 0.24981 Eigenvalues --- 0.25070 0.25439 0.25931 0.26251 0.27022 Eigenvalues --- 0.27366 0.28343 0.29322 0.30193 0.31094 Eigenvalues --- 0.32232 0.33018 0.33574 0.33778 0.34334 Eigenvalues --- 0.34490 0.34573 0.34600 0.34873 0.35239 Eigenvalues --- 0.35345 0.35376 0.35395 0.35533 0.35584 Eigenvalues --- 0.35629 0.35722 0.35895 0.35978 0.36413 Eigenvalues --- 0.36847 0.40918 0.41528 0.42067 0.42305 Eigenvalues --- 0.42690 0.43348 0.45124 0.45287 0.46022 Eigenvalues --- 0.46291 0.46695 0.47006 0.47312 0.47435 Eigenvalues --- 0.47944 0.48354 0.49219 0.50018 0.51096 Eigenvalues --- 0.52218 0.53054 0.54611 0.55125 0.59084 Eigenvalues --- 0.62935 0.64335 1.22038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.05998249D-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= 1.41841982D-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 3.31781 0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.330925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590358 2 9 0 -3.561555 -1.046824 1.719228 3 9 0 -6.947962 -0.992622 -1.521393 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790689 -0.215347 8 7 0 -3.938273 3.410147 0.846283 9 7 0 8.794285 0.587414 -1.735569 10 6 0 -1.523848 -0.145813 -0.105968 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829451 1.089770 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939317 -0.824014 0.435022 17 6 0 -3.439403 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121721 20 6 0 -4.766103 -0.362166 -2.155097 21 6 0 -3.399938 2.371780 1.469663 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660592 -0.795968 -1.188474 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068445 3.618053 -0.172510 26 6 0 5.138317 -0.426537 1.262541 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369650 -0.127740 0.707303 29 6 0 5.358911 -0.115973 -1.500378 30 6 0 6.490982 0.030038 -0.683438 31 6 0 7.755491 0.336300 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150032 1.199533 34 1 0 -1.755025 0.369030 2.022853 35 1 0 -0.120089 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399522 37 1 0 -0.343169 -3.381838 -0.694657 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718112 0.171289 -2.524768 40 1 0 -5.976004 -1.369982 0.872878 41 1 0 -5.106241 -0.186498 -3.168898 42 1 0 -3.783536 1.870533 2.347725 43 1 0 3.092349 -1.056908 3.208878 44 1 0 -3.189161 4.403553 -0.905319 45 1 0 5.064207 -0.543970 2.339123 46 1 0 3.253683 -0.528097 -1.558716 47 1 0 7.242963 -0.014513 1.340710 48 1 0 5.450961 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984333 0.000000 6 N 2.573566 5.382397 8.719631 3.123603 4.944874 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986644 4.557252 5.835108 4.799833 2.196684 9 N 9.349212 12.933412 15.822791 9.619166 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372201 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980828 4.315692 16 C 5.210249 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620377 18 C 2.543067 6.291449 9.970651 4.342720 5.732533 19 C 6.532888 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581920 21 C 5.764467 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014670 10.140944 5.030374 5.800720 23 C 7.480917 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679269 11.131279 5.174390 6.776324 25 C 6.931905 5.057955 6.174825 4.064917 2.089888 26 C 4.687811 8.733904 12.415670 6.486572 7.792071 27 C 4.985240 8.162211 11.110559 5.013047 7.061835 28 C 6.062721 10.024846 13.530480 7.443852 8.885619 29 C 6.297772 9.529273 12.338073 6.195650 8.250234 30 C 6.763725 10.391628 13.503822 7.325945 9.099165 31 C 8.182439 11.784235 14.765688 8.563776 10.369619 32 H 2.792864 2.384935 6.102381 3.303280 4.044403 33 H 3.169925 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960946 6.900122 2.520075 5.199010 36 H 4.846371 3.915285 5.432176 3.124237 5.125779 37 H 3.965027 4.651574 7.072138 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528327 39 H 6.397136 4.495186 4.500342 2.338639 3.879273 40 H 6.953921 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766019 5.401295 42 H 5.637911 2.992533 5.760323 4.855219 2.130686 43 H 2.443901 6.818622 11.098984 6.059854 6.589619 44 H 7.884498 6.060819 6.605061 4.668826 3.130900 45 H 4.405046 8.662616 12.625256 6.917919 7.887942 46 H 4.927942 7.580334 10.212283 4.181628 6.528690 47 H 6.755972 10.860320 14.509675 8.450717 9.721869 48 H 7.127422 10.038425 12.483576 6.420992 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269319 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981922 4.402395 10.471728 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680499 3.328902 4.134710 11.886407 1.529507 14 C 2.976526 5.407412 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484107 3.630463 4.466745 12.256807 2.548544 18 C 1.377974 6.117376 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280698 3.858752 20 C 6.819288 4.602807 4.891209 13.600068 3.841609 21 C 6.177039 2.211265 1.325373 12.734071 3.512920 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194956 4.979761 14.531226 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069017 26 C 3.742656 7.995548 9.862955 4.835584 6.807059 27 C 2.837453 6.983329 9.106193 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515384 7.935304 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079090 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938200 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200954 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848404 2.036544 4.123304 9.901453 1.933710 39 H 5.242446 3.559113 4.831457 11.546916 2.716140 40 H 7.614853 5.836200 5.196411 15.126031 4.720002 41 H 7.550358 5.200611 5.515585 13.995642 4.713463 42 H 6.480330 3.238616 2.156081 13.286131 3.897750 43 H 3.361928 7.264603 8.658296 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910088 45 H 4.100910 8.245137 9.945263 5.638849 7.038428 46 H 2.461048 6.383037 8.545058 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853835 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842314 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410045 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932430 5.641405 7.049971 5.295438 3.580018 25 C 5.598195 3.472833 4.017854 6.504804 6.180391 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865528 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410758 6.556569 5.515998 30 C 7.549329 8.154403 9.488154 7.656206 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456582 4.186514 2.642749 34 H 2.733432 1.090664 2.894042 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228201 2.671663 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741902 39 H 3.743980 3.893884 2.131671 3.594003 4.909476 40 H 5.173022 5.056529 3.427959 5.629171 6.493658 41 H 5.621538 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866121 3.708870 6.203381 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458159 4.456020 4.813038 7.234647 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332910 4.472197 3.733362 47 H 8.292694 8.715595 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402133 4.127121 6.924965 4.114128 4.741282 22 C 6.649438 7.239774 1.376703 8.010788 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567217 4.128236 7.414607 5.156640 4.759710 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623516 2.482287 9.483034 8.981766 28 C 10.336041 10.121248 3.772444 11.691495 11.500143 29 C 9.523872 8.803104 3.759310 10.793022 10.149146 30 C 10.524804 9.993371 4.270600 11.838381 11.359647 31 C 11.873927 11.218384 5.693945 13.172071 12.572916 32 H 2.772134 3.861110 4.307454 4.003823 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952235 4.199340 4.726883 4.237146 5.201587 35 H 4.537994 3.777445 4.084468 5.554297 4.932958 36 H 3.347813 2.966999 5.334127 4.131391 3.813417 37 H 4.555318 4.597675 4.284892 5.519713 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883596 3.402243 1.083672 42 H 3.308063 4.620576 7.161967 3.951120 5.121112 43 H 7.562596 8.271626 2.221464 8.915799 9.539925 44 H 5.448550 4.657877 8.147882 5.913411 5.173081 45 H 9.206926 9.459392 2.733616 10.582657 10.810461 46 H 7.470061 6.706901 2.674743 8.704364 8.043641 47 H 11.248064 11.131792 4.647523 12.615403 12.512362 48 H 9.895630 8.926791 4.628929 11.105513 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800411 0.000000 25 C 2.088018 7.664149 5.218716 8.241948 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803277 1.404065 8.287753 28 C 10.113044 4.392573 12.197017 2.426397 10.192285 29 C 9.577447 4.954255 11.044868 2.426744 9.312706 30 C 10.389894 5.209895 12.190082 2.806824 10.223382 31 C 11.663676 6.608817 13.463971 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927803 33 H 3.261399 3.777073 6.106432 4.772429 3.893302 34 H 2.650050 4.435211 5.188766 6.037581 4.135317 35 H 6.311294 4.899356 5.688815 4.866764 6.504446 36 H 5.949567 5.809697 4.298595 6.363691 6.447184 37 H 6.865292 4.714223 5.933428 5.295523 7.529823 38 H 3.739955 5.586808 5.063452 5.680929 3.226357 39 H 4.611131 7.203523 3.373345 7.386074 4.187604 40 H 4.581817 8.530246 2.162902 10.014639 5.867473 41 H 5.565294 9.384210 2.144957 9.807373 5.254099 42 H 1.081383 6.873564 4.810226 8.374183 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440642 44 H 3.132582 8.506061 5.763954 8.849564 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474744 46 H 7.864543 4.051346 8.925980 2.148186 7.686444 47 H 10.907903 5.048940 13.172288 3.409714 11.036779 48 H 10.014492 5.899607 11.226349 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236947 6.895098 6.474611 7.219552 34 H 6.980627 6.633671 8.245471 7.953393 8.685364 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927984 5.495885 7.831755 6.592444 7.692280 39 H 8.742115 7.057008 9.650032 8.146790 9.392436 40 H 11.161095 10.312260 12.409099 11.648397 12.641515 41 H 11.164507 9.507717 12.112987 10.597562 11.862545 42 H 9.276508 8.867812 10.477179 10.116246 10.869273 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764435 10.700656 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061427 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929343 2.486968 4.912007 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550905 4.311898 4.500805 4.652687 3.455698 40 H 14.000616 4.536958 6.138541 4.707788 6.437474 41 H 13.013027 5.810846 6.567360 6.204316 5.485130 42 H 12.187015 4.674182 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681361 6.870148 4.781387 5.187322 7.118427 45 H 4.579978 6.829743 5.822037 6.887345 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720714 9.031954 8.214240 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649126 2.380489 0.000000 40 H 4.944867 6.183329 5.997490 4.953117 0.000000 41 H 4.480572 6.246512 4.717251 2.499215 4.300357 42 H 6.157316 6.977078 4.550392 5.269132 4.181271 43 H 6.856009 5.696110 6.559568 8.254976 9.369629 44 H 7.140045 8.291945 3.748264 4.555936 6.652983 45 H 8.034730 6.818873 7.355846 9.205081 11.167741 46 H 5.409717 4.672020 4.714836 6.089723 9.581677 47 H 9.745073 8.545817 8.813011 10.686414 13.296512 48 H 7.740583 6.970198 6.780478 8.170895 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522586 0.000000 44 H 5.465121 4.165545 9.284429 0.000000 45 H 11.571694 9.171285 2.215357 10.154923 0.000000 46 H 8.520428 8.398581 4.799545 8.139922 4.297837 47 H 13.147964 11.231703 4.669500 11.549595 2.454409 48 H 10.575677 10.629216 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978318901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000003995 -0.000002137 2 9 -0.000000238 -0.000002992 -0.000002073 3 9 0.000000272 0.000001962 -0.000002437 4 8 0.000000103 0.000001756 0.000000690 5 7 -0.000000138 -0.000001331 0.000003000 6 7 -0.000000230 -0.000000238 -0.000001190 7 7 -0.000000400 0.000000097 0.000004521 8 7 -0.000000448 -0.000001394 0.000005217 9 7 0.000000193 0.000003309 0.000002417 10 6 0.000000065 0.000000056 -0.000000237 11 6 0.000000216 -0.000000529 -0.000002266 12 6 -0.000000188 -0.000001804 0.000001394 13 6 0.000000114 0.000000522 -0.000000937 14 6 0.000000295 0.000001505 -0.000003787 15 6 -0.000000008 -0.000001492 -0.000001891 16 6 -0.000000020 -0.000001027 -0.000001599 17 6 0.000000233 0.000002613 -0.000000631 18 6 -0.000000034 -0.000001420 -0.000000940 19 6 0.000000039 -0.000000564 -0.000002256 20 6 0.000000331 0.000003121 -0.000001089 21 6 -0.000000355 -0.000002927 0.000003395 22 6 -0.000000301 -0.000003808 -0.000001114 23 6 0.000000235 0.000001532 -0.000001952 24 6 -0.000000022 -0.000000481 -0.000000183 25 6 -0.000000004 -0.000000023 0.000005322 26 6 -0.000000065 -0.000001719 0.000000305 27 6 0.000000209 0.000001746 0.000000016 28 6 -0.000000089 -0.000000740 0.000000740 29 6 0.000000371 0.000002732 0.000000884 30 6 0.000000096 0.000001484 0.000001128 31 6 -0.000000003 0.000002445 0.000001937 32 1 -0.000000024 -0.000001714 -0.000003243 33 1 -0.000000282 -0.000002009 0.000001977 34 1 -0.000000323 -0.000003382 0.000000494 35 1 0.000000357 0.000002729 -0.000002986 36 1 0.000000335 0.000002098 -0.000004216 37 1 0.000000298 0.000001070 -0.000005302 38 1 0.000000077 0.000001906 0.000002173 39 1 0.000000368 0.000003851 0.000000057 40 1 -0.000000052 -0.000001814 -0.000002887 41 1 0.000000477 0.000004723 -0.000000853 42 1 -0.000000495 -0.000004037 0.000002629 43 1 -0.000000354 -0.000004992 -0.000001013 44 1 -0.000000194 0.000001264 0.000006775 45 1 -0.000000342 -0.000003468 0.000000070 46 1 0.000000218 0.000002668 -0.000000183 47 1 -0.000000236 -0.000001726 0.000001229 48 1 0.000000340 0.000004434 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002028 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 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= -3.32D-11 DEPred=-2.33D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00236 0.00309 0.00490 0.00539 Eigenvalues --- 0.00729 0.00992 0.01325 0.01398 0.01546 Eigenvalues --- 0.01628 0.01805 0.01917 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02349 Eigenvalues --- 0.02427 0.02465 0.02809 0.02969 0.03885 Eigenvalues --- 0.04331 0.04956 0.05153 0.05422 0.05628 Eigenvalues --- 0.05663 0.05725 0.05962 0.06517 0.06857 Eigenvalues --- 0.07755 0.07802 0.08375 0.09250 0.12734 Eigenvalues --- 0.14513 0.15299 0.15805 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16021 0.16059 0.16132 0.16376 0.17371 Eigenvalues --- 0.17758 0.19033 0.19421 0.20963 0.21990 Eigenvalues --- 0.22469 0.22825 0.23169 0.23540 0.23849 Eigenvalues --- 0.24048 0.24496 0.24605 0.24897 0.24980 Eigenvalues --- 0.25067 0.25449 0.25933 0.26262 0.27009 Eigenvalues --- 0.27360 0.28345 0.29277 0.30182 0.31140 Eigenvalues --- 0.32227 0.33035 0.33575 0.33764 0.34330 Eigenvalues --- 0.34491 0.34574 0.34604 0.34874 0.35229 Eigenvalues --- 0.35348 0.35376 0.35395 0.35532 0.35585 Eigenvalues --- 0.35627 0.35718 0.35898 0.35983 0.36424 Eigenvalues --- 0.36845 0.40957 0.41542 0.42003 0.42301 Eigenvalues --- 0.42720 0.43339 0.45093 0.45306 0.46014 Eigenvalues --- 0.46286 0.46696 0.47022 0.47311 0.47426 Eigenvalues --- 0.47938 0.48354 0.49224 0.49976 0.50980 Eigenvalues --- 0.52232 0.53049 0.54596 0.55147 0.59133 Eigenvalues --- 0.62947 0.64477 1.22056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.17181275D-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= 1.42158438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.350710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761942 -1.455994 2.590363 2 9 0 -3.561563 -1.046822 1.719227 3 9 0 -6.947955 -0.992625 -1.521409 4 8 0 -0.807807 0.398153 -1.194907 5 7 0 -2.256770 1.996808 0.866903 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030653 2.790691 -0.215341 8 7 0 -3.938276 3.410149 0.846286 9 7 0 8.794283 0.587410 -1.735579 10 6 0 -1.523848 -0.145812 -0.105962 11 6 0 -0.842235 -1.501016 0.250462 12 6 0 -1.428048 0.829452 1.089776 13 6 0 -2.985932 -0.386785 -0.484953 14 6 0 -0.760049 -2.410791 -0.970507 15 6 0 0.517353 -1.309152 0.857989 16 6 0 -3.939319 -0.824014 0.435019 17 6 0 -3.439396 -0.163294 -1.786868 18 6 0 2.690200 -0.895048 1.030123 19 6 0 -5.271887 -1.034819 0.121712 20 6 0 -4.766095 -0.362168 -2.155104 21 6 0 -3.399944 2.371779 1.469665 22 6 0 2.418166 -1.093334 2.365035 23 6 0 -5.660587 -0.795970 -1.188484 24 6 0 3.998431 -0.576513 0.455658 25 6 0 -3.068446 3.618056 -0.172506 26 6 0 5.138319 -0.426539 1.262538 27 6 0 4.131928 -0.414766 -0.932656 28 6 0 6.369652 -0.127743 0.707297 29 6 0 5.358908 -0.115973 -1.500381 30 6 0 6.490981 0.030036 -0.683444 31 6 0 7.755489 0.336296 -1.260651 32 1 0 -1.480909 -1.969988 1.007479 33 1 0 -0.388119 1.150033 1.199543 34 1 0 -1.755031 0.369030 2.022858 35 1 0 -0.120091 -1.965631 -1.733750 36 1 0 -1.752159 -2.572910 -1.399513 37 1 0 -0.343169 -3.381837 -0.694650 38 1 0 -1.067677 1.334297 -1.263726 39 1 0 -2.718102 0.171287 -2.524767 40 1 0 -5.976007 -1.369983 0.872866 41 1 0 -5.106228 -0.186501 -3.168906 42 1 0 -3.783545 1.870531 2.347725 43 1 0 3.092354 -1.056906 3.208879 44 1 0 -3.189161 4.403556 -0.905313 45 1 0 5.064212 -0.543972 2.339119 46 1 0 3.253679 -0.528095 -1.558716 47 1 0 7.242965 -0.014517 1.340703 48 1 0 5.450957 0.006079 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.750080 4.687463 0.000000 4 O 4.497804 4.261842 6.304148 0.000000 5 N 4.899467 3.419448 6.053757 2.984334 0.000000 6 N 2.573566 5.382403 8.719628 3.123599 4.944877 7 N 5.805591 4.562098 6.340280 2.859920 1.361114 8 N 6.986644 4.557250 5.835114 4.799836 2.196684 9 N 9.349212 12.933418 15.822782 9.619162 11.440501 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372195 2.818297 5.004316 15 C 1.755707 4.177092 7.841719 2.980825 4.315694 16 C 5.210256 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291457 9.970651 4.342716 5.732537 19 C 6.532895 2.340386 2.347516 4.869794 4.340162 20 C 7.367164 4.114619 2.357872 4.143441 4.581922 21 C 5.764469 3.431506 5.731851 4.208838 1.345650 22 C 1.710372 6.014681 10.140948 5.030370 5.800724 23 C 7.480922 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679277 11.131276 5.174385 6.776329 25 C 6.931904 5.057954 6.174828 4.064919 2.089888 26 C 4.687811 8.733914 12.415669 6.486568 7.792078 27 C 4.985240 8.162216 11.110552 5.013043 7.061838 28 C 6.062722 10.024855 13.530477 7.443847 8.885626 29 C 6.297773 9.529279 12.338065 6.195645 8.250238 30 C 6.763726 10.391635 13.503815 7.325941 9.099171 31 C 8.182439 11.784241 14.765679 8.563772 10.369624 32 H 2.792865 2.384940 6.102385 3.303280 4.044403 33 H 3.169921 3.894482 7.417952 2.544573 2.078348 34 H 3.160368 2.315251 6.432915 3.354413 2.058552 35 H 4.442484 4.960945 6.900113 2.520075 5.199011 36 H 4.846372 3.915281 5.432169 3.124240 5.125778 37 H 3.965029 4.651575 7.072133 3.841154 5.918626 38 H 5.097767 4.559299 6.329190 0.973979 2.528329 39 H 6.397132 4.495186 4.500342 2.338637 3.879276 40 H 6.953931 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637915 2.992530 5.760326 4.855219 2.130686 43 H 2.443901 6.818634 11.098989 6.059850 6.589624 44 H 7.884497 6.060818 6.605065 4.668830 3.130901 45 H 4.405046 8.662627 12.625258 6.917915 7.887950 46 H 4.927942 7.580337 10.212273 4.181622 6.528691 47 H 6.755973 10.860330 14.509673 8.450713 9.721877 48 H 7.127422 10.038428 12.483565 6.420987 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124571 2.269318 0.000000 9 N 7.620515 11.151000 13.294809 0.000000 10 C 3.259543 2.981923 4.402398 10.471727 0.000000 11 C 2.489885 4.477506 5.836096 10.058248 1.558272 12 C 3.661310 2.431650 3.608397 10.608358 1.545998 13 C 4.680497 3.328903 4.134714 11.886403 1.529507 14 C 2.976526 5.407414 6.876424 10.042897 2.541841 15 C 1.301384 4.945006 6.490345 8.878688 2.539500 16 C 5.548837 4.139089 4.254089 12.994161 2.566539 17 C 5.484102 3.630465 4.466752 12.256797 2.548544 18 C 1.377974 6.117377 7.906024 6.863425 4.428345 19 C 6.873089 5.025308 4.696942 14.280696 3.858752 20 C 6.819283 4.602808 4.891217 13.600056 3.841609 21 C 6.177043 2.211264 1.325373 12.734078 3.512920 22 C 2.318871 6.444841 7.936770 7.764973 4.747957 23 C 7.395704 5.194956 4.979767 14.531219 4.325179 24 C 2.452685 6.938167 8.890297 5.399669 5.567448 25 C 6.593931 1.327924 1.355642 12.343109 4.069019 26 C 3.742656 7.995552 9.862962 4.835583 6.807060 27 C 2.837453 6.983330 9.106196 4.835969 5.722198 28 C 4.879075 8.940562 10.899054 3.515384 7.935304 29 C 4.221949 8.043982 10.216556 3.514522 7.022650 30 C 5.079090 8.969871 11.069537 2.592846 8.037530 31 C 6.469239 10.143239 12.273219 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112236 2.718745 4.223332 9.656500 2.161814 34 H 4.066581 3.309070 3.924192 11.200962 2.202359 35 H 2.752059 5.345878 7.080546 9.272760 2.816374 36 H 4.023630 5.499821 6.754237 11.014898 2.759747 37 H 3.183570 6.416965 7.837752 10.016560 3.494626 38 H 3.848402 2.036546 4.123306 9.901451 1.933710 39 H 5.242438 3.559116 4.831464 11.546903 2.716139 40 H 7.614855 5.836199 5.196413 15.126032 4.720003 41 H 7.550351 5.200613 5.515593 13.995626 4.713463 42 H 6.480335 3.238616 2.156081 13.286140 3.897750 43 H 3.361928 7.264605 8.658301 7.724211 5.755656 44 H 7.321726 2.102269 2.148518 12.603778 4.910090 45 H 4.100910 8.245141 9.945271 5.638849 7.038429 46 H 2.461048 6.383037 8.545058 5.654548 5.008133 47 H 5.844815 9.812771 11.704399 3.497487 8.886343 48 H 4.853835 8.324308 10.556849 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527055 0.000000 14 C 1.524865 3.897456 3.047445 0.000000 15 C 1.501459 2.900334 3.863581 2.487722 0.000000 16 C 3.175582 3.077197 1.395157 3.821142 4.502909 17 C 3.561665 3.647759 1.396625 3.591182 4.895316 18 C 3.667856 4.465134 5.896801 4.266640 2.218643 19 C 4.455977 4.380382 2.452260 4.841790 5.842317 20 C 4.741350 4.805389 2.441105 4.652798 6.155512 21 C 4.798632 2.532087 3.406113 5.983015 5.410048 22 C 3.907408 4.485170 6.150278 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164343 6.528274 24 C 4.932429 5.641411 7.049970 5.295437 3.580019 25 C 5.598197 3.472833 4.017857 6.504805 6.180393 26 C 6.160018 6.687640 8.310160 6.611693 4.721863 27 C 5.227046 6.045795 7.131981 5.283653 4.131766 28 C 7.355670 7.865535 9.434803 7.672025 5.972255 29 C 6.590749 7.325675 8.410755 6.556568 5.515998 30 C 7.549328 8.154409 9.488151 7.656205 6.312976 31 C 8.920764 9.492368 10.793641 8.952377 7.719245 32 H 1.095862 2.801148 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186516 2.642751 34 H 2.733433 1.090664 2.894043 4.204477 3.055642 35 H 2.162049 4.182767 3.502184 1.090986 2.748528 36 H 2.167796 4.228200 2.671659 1.092983 3.441524 37 H 2.163282 4.700648 3.999813 1.092161 2.728957 38 H 3.222203 2.433867 2.692269 3.769124 3.741900 39 H 3.743978 3.893885 2.131671 3.593998 4.909471 40 H 5.173024 5.056530 3.427959 5.629168 6.493662 41 H 5.621536 5.718177 3.426277 5.354409 7.007203 42 H 4.941370 2.866120 3.708871 6.203379 5.552245 43 H 4.942717 5.336944 7.144159 5.843054 3.495846 44 H 6.458162 4.456021 4.813042 7.234650 7.034381 45 H 6.337550 6.752525 8.532579 6.954182 4.842847 46 H 4.582163 5.547613 6.332905 4.472197 3.733362 47 H 8.292694 8.715602 10.397209 8.667875 6.866073 48 H 7.060872 7.837438 8.700665 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656555 6.785488 0.000000 19 C 1.385040 2.785723 8.014960 0.000000 20 C 2.757825 1.391143 8.125636 2.427381 0.000000 21 C 3.402133 4.127124 6.924970 4.114128 4.741285 22 C 6.649445 7.239772 1.376703 8.010795 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941635 7.779521 1.463879 9.287645 9.147619 25 C 4.567218 4.128241 7.414609 5.156641 4.759715 26 C 9.123940 9.107435 2.503358 10.490180 10.477682 27 C 8.196527 7.623507 2.482287 9.483032 8.981757 28 C 10.336044 10.121242 3.772444 11.691498 11.500137 29 C 9.523871 8.803094 3.759310 10.793019 10.149136 30 C 10.524805 9.993363 4.270600 11.838380 11.359637 31 C 11.873927 11.218375 5.693944 13.172069 12.572905 32 H 2.772138 3.861112 4.307455 4.003828 4.835231 33 H 4.134293 4.466964 3.699609 5.457699 5.719010 34 H 2.952236 4.199341 4.726891 4.237147 5.201588 35 H 4.537990 3.777436 4.084468 5.554291 4.932949 36 H 3.347808 2.966995 5.334127 4.131384 3.813411 37 H 4.555316 4.597671 4.284891 5.519710 5.551000 38 H 3.973710 2.853333 4.934912 5.020710 4.165435 39 H 3.352958 1.084760 6.559272 3.870447 2.148371 40 H 2.153576 3.868421 8.680636 1.082753 3.412944 41 H 3.841403 2.165386 8.883590 3.402243 1.083672 42 H 3.308063 4.620578 7.161974 3.951120 5.121116 43 H 7.562603 8.271625 2.221465 8.915807 9.539926 44 H 5.448552 4.657884 8.147883 5.913413 5.173087 45 H 9.206932 9.459389 2.733616 10.582663 10.810459 46 H 7.470058 6.706891 2.674743 8.704360 8.043630 47 H 11.248068 11.131787 4.647523 12.615407 12.512356 48 H 9.895627 8.926780 4.628929 11.105508 10.232283 21 22 23 24 25 21 C 0.000000 22 C 6.830747 0.000000 23 C 4.712844 8.830752 0.000000 24 C 8.028486 2.531810 9.800408 0.000000 25 C 2.088018 7.664151 5.218719 8.241950 0.000000 26 C 8.987515 3.009875 11.079728 1.404596 9.261160 27 C 8.382427 3.777857 9.803271 1.404065 8.287754 28 C 10.113052 4.392574 12.197015 2.426397 10.192289 29 C 9.577452 4.954255 11.044861 2.426744 9.312708 30 C 10.389901 5.209895 12.190076 2.806824 10.223384 31 C 11.663683 6.608817 13.463964 4.230180 11.362727 32 H 4.769408 4.220695 4.865211 5.680621 5.927805 33 H 3.261399 3.777076 6.106433 4.772436 3.893303 34 H 2.650050 4.435219 5.188768 6.037590 4.135317 35 H 6.311293 4.899356 5.688806 4.866763 6.504447 36 H 5.949565 5.809697 4.298588 6.363690 6.447186 37 H 6.865291 4.714222 5.933424 5.295521 7.529825 38 H 3.739956 5.586806 5.063450 5.680926 3.226359 39 H 4.611134 7.203519 3.373345 7.386065 4.187611 40 H 4.581817 8.530255 2.162902 10.014643 5.867473 41 H 5.565298 9.384208 2.144957 9.807364 5.254105 42 H 1.081383 6.873573 4.810228 8.374191 3.149091 43 H 7.545242 1.080708 9.798922 2.938023 8.440645 44 H 3.132582 8.506062 5.763958 8.849565 1.081013 45 H 8.994415 2.702597 11.292865 2.164341 9.474749 46 H 7.864545 4.051346 8.925972 2.148186 7.686444 47 H 10.907913 5.048940 13.172286 3.409714 11.036784 48 H 10.014495 5.899607 11.226339 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747266 5.236954 6.895106 6.474618 7.219560 34 H 6.980637 6.633678 8.245481 7.953400 8.685373 35 H 6.244791 4.596368 7.173096 5.787498 6.985134 36 H 7.692341 6.284745 8.739639 7.524227 8.673952 37 H 6.527716 5.374631 7.590556 6.620329 7.638495 38 H 6.927982 5.495882 7.831753 6.592441 7.692277 39 H 8.742106 7.056996 9.650022 8.146777 9.392424 40 H 11.161101 10.312260 12.409104 11.648397 12.641517 41 H 11.164500 9.507705 12.112978 10.597548 11.862532 42 H 9.276519 8.867817 10.477190 10.116252 10.869282 43 H 2.893369 4.318028 4.226339 5.310344 5.280368 44 H 9.867944 8.764435 10.700658 9.687607 10.624596 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545939 3.311436 0.000000 34 H 10.061436 2.564594 1.776587 0.000000 35 H 8.218726 3.060422 4.287587 4.715482 0.000000 36 H 9.943748 2.496138 4.740886 4.513052 1.773174 37 H 8.929341 2.486969 4.912009 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465309 39 H 10.550892 4.311898 4.500805 4.652687 3.455689 40 H 14.000617 4.536963 6.138541 4.707790 6.437468 41 H 13.013013 5.810848 6.567360 6.204317 5.485120 42 H 12.187024 4.674182 3.656002 2.544584 6.692941 43 H 6.607764 5.156997 4.584943 5.190095 5.964492 44 H 11.681362 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822044 6.887356 6.744359 46 H 4.593724 5.575011 4.866909 6.222514 3.671440 47 H 2.674471 8.946558 7.720723 9.031965 8.214238 48 H 2.673212 8.048979 7.046042 8.555322 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119272 4.649121 2.380487 0.000000 40 H 4.944860 6.183327 5.997488 4.953117 0.000000 41 H 4.480567 6.246507 4.717249 2.499215 4.300357 42 H 6.157312 6.977076 4.550392 5.269134 4.181271 43 H 6.856009 5.696109 6.559566 8.254971 9.369640 44 H 7.140048 8.291948 3.748267 4.555944 6.652983 45 H 8.034729 6.818871 7.355845 9.205074 11.167749 46 H 5.409716 4.672020 4.714832 6.089709 9.581674 47 H 9.745072 8.545814 8.813009 10.686405 13.296518 48 H 7.740582 6.970197 6.780474 8.170880 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034409 0.000000 43 H 10.423555 7.522596 0.000000 44 H 5.465128 4.165545 9.284430 0.000000 45 H 11.571689 9.171297 2.215357 10.154927 0.000000 46 H 8.520414 8.398584 4.799545 8.139921 4.297837 47 H 13.147956 11.231715 4.669500 11.549598 2.454409 48 H 10.575660 10.629221 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935732 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976285031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000004262 -0.000001910 2 9 -0.000000149 -0.000003037 -0.000001959 3 9 0.000000288 0.000001967 -0.000002425 4 8 0.000000173 0.000001905 0.000000702 5 7 -0.000000373 -0.000001755 0.000003075 6 7 0.000000316 -0.000000232 -0.000001260 7 7 0.000000037 0.000000252 0.000004251 8 7 -0.000000286 -0.000001852 0.000004940 9 7 0.000000229 0.000003315 0.000002404 10 6 -0.000000044 0.000000036 -0.000000316 11 6 -0.000000106 -0.000000444 -0.000002435 12 6 -0.000000261 -0.000001954 0.000001206 13 6 0.000000075 0.000000583 -0.000000808 14 6 0.000000262 0.000001447 -0.000003811 15 6 -0.000000049 -0.000001272 -0.000001796 16 6 -0.000000049 -0.000000939 -0.000001843 17 6 0.000000277 0.000002619 -0.000000576 18 6 -0.000000153 -0.000001598 -0.000000769 19 6 0.000000023 -0.000000559 -0.000002283 20 6 0.000000326 0.000003114 -0.000001096 21 6 -0.000000374 -0.000002340 0.000003569 22 6 -0.000000277 -0.000003540 -0.000001347 23 6 0.000000194 0.000001486 -0.000001866 24 6 -0.000000097 -0.000000538 -0.000000136 25 6 -0.000000375 0.000000125 0.000005685 26 6 -0.000000264 -0.000001743 0.000000227 27 6 0.000000071 0.000001705 0.000000219 28 6 -0.000000129 -0.000000779 0.000001060 29 6 0.000000069 0.000002698 0.000000690 30 6 0.000000091 0.000001473 0.000001236 31 6 0.000000316 0.000002525 0.000001775 32 1 -0.000000054 -0.000001768 -0.000003154 33 1 -0.000000218 -0.000001948 0.000001960 34 1 -0.000000339 -0.000003395 0.000000533 35 1 0.000000381 0.000002753 -0.000002992 36 1 0.000000380 0.000002098 -0.000004189 37 1 0.000000322 0.000001043 -0.000005282 38 1 0.000000104 0.000001944 0.000002167 39 1 0.000000338 0.000003834 0.000000062 40 1 -0.000000042 -0.000001811 -0.000002894 41 1 0.000000460 0.000004727 -0.000000887 42 1 -0.000000457 -0.000004035 0.000002614 43 1 -0.000000487 -0.000004970 -0.000001133 44 1 -0.000000135 0.000001163 0.000006789 45 1 -0.000000305 -0.000003453 0.000000026 46 1 0.000000288 0.000002679 -0.000000183 47 1 -0.000000180 -0.000001716 0.000001226 48 1 0.000000385 0.000004451 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000046 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -2.86D-11 DEPred=-2.35D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00313 0.00489 0.00543 Eigenvalues --- 0.00726 0.00991 0.01325 0.01398 0.01545 Eigenvalues --- 0.01631 0.01805 0.01916 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02348 Eigenvalues --- 0.02426 0.02465 0.02799 0.02969 0.03894 Eigenvalues --- 0.04358 0.04956 0.05150 0.05426 0.05628 Eigenvalues --- 0.05664 0.05734 0.05964 0.06518 0.06868 Eigenvalues --- 0.07756 0.07808 0.08377 0.09254 0.12732 Eigenvalues --- 0.14512 0.15304 0.15786 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16022 0.16059 0.16132 0.16376 0.17363 Eigenvalues --- 0.17750 0.19031 0.19440 0.20982 0.21992 Eigenvalues --- 0.22473 0.22825 0.23175 0.23539 0.23863 Eigenvalues --- 0.24044 0.24510 0.24599 0.24896 0.24980 Eigenvalues --- 0.25066 0.25451 0.25941 0.26255 0.27024 Eigenvalues --- 0.27379 0.28353 0.29315 0.30213 0.31152 Eigenvalues --- 0.32190 0.33034 0.33571 0.33776 0.34338 Eigenvalues --- 0.34491 0.34574 0.34607 0.34874 0.35248 Eigenvalues --- 0.35348 0.35376 0.35395 0.35532 0.35587 Eigenvalues --- 0.35625 0.35715 0.35895 0.35989 0.36364 Eigenvalues --- 0.36854 0.40930 0.41525 0.42133 0.42315 Eigenvalues --- 0.42664 0.43324 0.45125 0.45298 0.45969 Eigenvalues --- 0.46268 0.46694 0.46996 0.47331 0.47446 Eigenvalues --- 0.47956 0.48362 0.49230 0.50048 0.51043 Eigenvalues --- 0.52234 0.53047 0.54604 0.55144 0.59057 Eigenvalues --- 0.62963 0.64297 1.22035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.14197191D-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= 1.41673453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.230821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456000 2.590358 2 9 0 -3.561555 -1.046824 1.719228 3 9 0 -6.947962 -0.992622 -1.521393 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938272 3.410147 0.846283 9 7 0 8.794285 0.587414 -1.735569 10 6 0 -1.523848 -0.145813 -0.105968 11 6 0 -0.842235 -1.501018 0.250456 12 6 0 -1.428043 0.829451 1.089770 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970515 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939317 -0.824013 0.435022 17 6 0 -3.439403 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121721 20 6 0 -4.766103 -0.362166 -2.155097 21 6 0 -3.399938 2.371779 1.469663 22 6 0 2.418162 -1.093336 2.365033 23 6 0 -5.660592 -0.795968 -1.188473 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138316 -0.426536 1.262541 27 6 0 4.131930 -0.414767 -0.932654 28 6 0 6.369650 -0.127739 0.707303 29 6 0 5.358911 -0.115973 -1.500378 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755491 0.336300 -1.260643 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150031 1.199533 34 1 0 -1.755024 0.369030 2.022853 35 1 0 -0.120090 -1.965631 -1.733756 36 1 0 -1.752158 -2.572910 -1.399522 37 1 0 -0.343169 -3.381838 -0.694657 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718112 0.171289 -2.524768 40 1 0 -5.976004 -1.369982 0.872878 41 1 0 -5.106241 -0.186498 -3.168898 42 1 0 -3.783536 1.870532 2.347725 43 1 0 3.092349 -1.056908 3.208878 44 1 0 -3.189160 4.403553 -0.905318 45 1 0 5.064207 -0.543968 2.339123 46 1 0 3.253683 -0.528099 -1.558717 47 1 0 7.242962 -0.014511 1.340711 48 1 0 5.450962 0.006077 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429322 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899466 3.419450 6.053755 2.984333 0.000000 6 N 2.573566 5.382398 8.719631 3.123603 4.944874 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557251 5.835109 4.799833 2.196684 9 N 9.349212 12.933412 15.822791 9.619166 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372201 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980829 4.315691 16 C 5.210249 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291449 9.970651 4.342720 5.732532 19 C 6.532887 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764466 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014670 10.140943 5.030374 5.800719 23 C 7.480917 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679269 11.131279 5.174390 6.776323 25 C 6.931904 5.057955 6.174825 4.064917 2.089888 26 C 4.687811 8.733904 12.415670 6.486572 7.792069 27 C 4.985240 8.162211 11.110559 5.013048 7.061834 28 C 6.062721 10.024846 13.530480 7.443851 8.885617 29 C 6.297772 9.529273 12.338074 6.195650 8.250234 30 C 6.763725 10.391628 13.503822 7.325945 9.099164 31 C 8.182439 11.784235 14.765688 8.563776 10.369618 32 H 2.792864 2.384935 6.102381 3.303280 4.044403 33 H 3.169924 3.894481 7.417951 2.544572 2.078348 34 H 3.160364 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900122 2.520075 5.199010 36 H 4.846371 3.915285 5.432176 3.124237 5.125779 37 H 3.965028 4.651574 7.072138 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338639 3.879274 40 H 6.953921 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766019 5.401295 42 H 5.637910 2.992532 5.760323 4.855218 2.130686 43 H 2.443901 6.818621 11.098984 6.059854 6.589618 44 H 7.884498 6.060819 6.605062 4.668827 3.130900 45 H 4.405046 8.662615 12.625255 6.917918 7.887941 46 H 4.927941 7.580334 10.212283 4.181628 6.528690 47 H 6.755972 10.860319 14.509674 8.450717 9.721867 48 H 7.127422 10.038425 12.483577 6.420992 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269319 0.000000 9 N 7.620515 11.150997 13.294803 0.000000 10 C 3.259543 2.981923 4.402395 10.471728 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680499 3.328903 4.134710 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484107 3.630464 4.466746 12.256807 2.548544 18 C 1.377974 6.117375 7.906019 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280698 3.858752 20 C 6.819288 4.602807 4.891210 13.600068 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444839 7.936764 7.764973 4.747956 23 C 7.395706 5.194956 4.979762 14.531226 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069017 26 C 3.742656 7.995547 9.862954 4.835584 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722199 28 C 4.879075 8.940556 10.899046 3.515384 7.935303 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079089 8.969867 11.069531 2.592847 8.037530 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112231 2.718744 4.223332 9.656491 2.161814 34 H 4.066575 3.309070 3.924192 11.200953 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848404 2.036544 4.123304 9.901453 1.933710 39 H 5.242446 3.559114 4.831457 11.546916 2.716140 40 H 7.614853 5.836200 5.196411 15.126031 4.720002 41 H 7.550358 5.200612 5.515585 13.995642 4.713463 42 H 6.480330 3.238616 2.156081 13.286130 3.897749 43 H 3.361928 7.264602 8.658295 7.724210 5.755655 44 H 7.321725 2.102269 2.148518 12.603777 4.910088 45 H 4.100910 8.245135 9.945261 5.638850 7.038427 46 H 2.461048 6.383038 8.545058 5.654549 5.008135 47 H 5.844814 9.812764 11.704390 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842314 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932429 5.641404 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687632 8.310159 6.611695 4.721863 27 C 5.227046 6.045790 7.131985 5.283654 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325670 8.410758 6.556569 5.515998 30 C 7.549329 8.154403 9.488154 7.656207 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801149 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748529 36 H 2.167796 4.228201 2.671663 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741902 39 H 3.743980 3.893885 2.131671 3.594003 4.909476 40 H 5.173022 5.056529 3.427959 5.629172 6.493658 41 H 5.621538 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866121 3.708869 6.203380 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337549 6.752516 8.532577 6.954184 4.842847 46 H 4.582163 5.547610 6.332910 4.472197 3.733362 47 H 8.292694 8.715594 10.397208 8.667877 6.866072 48 H 7.060872 7.837434 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402132 4.127121 6.924964 4.114127 4.741282 22 C 6.649438 7.239774 1.376703 8.010788 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567217 4.128236 7.414606 5.156640 4.759711 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623516 2.482287 9.483034 8.981767 28 C 10.336041 10.121248 3.772444 11.691495 11.500143 29 C 9.523872 8.803104 3.759310 10.793022 10.149147 30 C 10.524804 9.993371 4.270600 11.838381 11.359647 31 C 11.873927 11.218384 5.693945 13.172070 12.572916 32 H 2.772134 3.861110 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952235 4.199340 4.726882 4.237146 5.201587 35 H 4.537994 3.777445 4.084469 5.554297 4.932958 36 H 3.347813 2.966999 5.334128 4.131391 3.813417 37 H 4.555318 4.597675 4.284892 5.519713 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883596 3.402243 1.083672 42 H 3.308062 4.620575 7.161966 3.951119 5.121112 43 H 7.562595 8.271626 2.221464 8.915798 9.539925 44 H 5.448550 4.657878 8.147882 5.913411 5.173082 45 H 9.206925 9.459391 2.733616 10.582657 10.810461 46 H 7.470061 6.706902 2.674743 8.704364 8.043642 47 H 11.248064 11.131792 4.647522 12.615403 12.512361 48 H 9.895630 8.926791 4.628929 11.105513 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830739 0.000000 23 C 4.712841 8.830748 0.000000 24 C 8.028479 2.531810 9.800411 0.000000 25 C 2.088018 7.664148 5.218717 8.241947 0.000000 26 C 8.987505 3.009875 11.079728 1.404596 9.261155 27 C 8.382422 3.777856 9.803277 1.404065 8.287753 28 C 10.113042 4.392573 12.197017 2.426397 10.192284 29 C 9.577447 4.954255 11.044868 2.426744 9.312706 30 C 10.389893 5.209895 12.190082 2.806824 10.223381 31 C 11.663676 6.608817 13.463971 4.230180 11.362724 32 H 4.769408 4.220695 4.865207 5.680620 5.927803 33 H 3.261399 3.777072 6.106432 4.772428 3.893302 34 H 2.650050 4.435210 5.188766 6.037581 4.135317 35 H 6.311294 4.899357 5.688815 4.866764 6.504446 36 H 5.949567 5.809698 4.298595 6.363691 6.447185 37 H 6.865292 4.714223 5.933428 5.295523 7.529823 38 H 3.739954 5.586808 5.063453 5.680929 3.226357 39 H 4.611131 7.203523 3.373345 7.386074 4.187605 40 H 4.581817 8.530245 2.162902 10.014639 5.867473 41 H 5.565294 9.384210 2.144957 9.807373 5.254100 42 H 1.081383 6.873563 4.810225 8.374183 3.149091 43 H 7.545234 1.080707 9.798917 2.938022 8.440641 44 H 3.132581 8.506060 5.763955 8.849563 1.081013 45 H 8.994403 2.702596 11.292863 2.164341 9.474742 46 H 7.864543 4.051346 8.925981 2.148186 7.686445 47 H 10.907902 5.048939 13.172287 3.409714 11.036777 48 H 10.014492 5.899607 11.226349 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236947 6.895097 6.474610 7.219551 34 H 6.980626 6.633671 8.245470 7.953392 8.685363 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638498 38 H 6.927983 5.495885 7.831754 6.592444 7.692280 39 H 8.742114 7.057008 9.650032 8.146790 9.392436 40 H 11.161095 10.312260 12.409099 11.648397 12.641515 41 H 11.164507 9.507717 12.112987 10.597562 11.862545 42 H 9.276507 8.867811 10.477178 10.116246 10.869272 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764435 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061427 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912007 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550905 4.311897 4.500805 4.652687 3.455698 40 H 14.000616 4.536958 6.138541 4.707788 6.437474 41 H 13.013028 5.810846 6.567360 6.204316 5.485130 42 H 12.187014 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584940 5.190085 5.964493 44 H 11.681361 6.870148 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822036 6.887343 6.744360 46 H 4.593725 5.575010 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720713 9.031953 8.214240 48 H 2.673213 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944867 6.183329 5.997490 4.953117 0.000000 41 H 4.480572 6.246512 4.717251 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559567 8.254976 9.369628 44 H 7.140045 8.291945 3.748265 4.555938 6.652983 45 H 8.034731 6.818874 7.355845 9.205081 11.167740 46 H 5.409717 4.672020 4.714837 6.089723 9.581677 47 H 9.745074 8.545818 8.813010 10.686414 13.296512 48 H 7.740583 6.970197 6.780478 8.170895 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522585 0.000000 44 H 5.465122 4.165545 9.284428 0.000000 45 H 11.571693 9.171283 2.215356 10.154921 0.000000 46 H 8.520428 8.398581 4.799544 8.139923 4.297837 47 H 13.147964 11.231701 4.669500 11.549593 2.454409 48 H 10.575677 10.629216 6.335630 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978630069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2418 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2333 2251. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 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 -0.000000301 -0.000004025 -0.000001909 2 9 -0.000000236 -0.000003004 -0.000002046 3 9 0.000000293 0.000001967 -0.000002437 4 8 0.000000172 0.000001697 0.000000651 5 7 -0.000000191 -0.000001605 0.000003334 6 7 0.000000350 -0.000000143 -0.000001232 7 7 -0.000000158 0.000000242 0.000004156 8 7 -0.000000096 -0.000001651 0.000005106 9 7 0.000000300 0.000003334 0.000002370 10 6 0.000000048 0.000000067 -0.000000269 11 6 -0.000000056 -0.000000552 -0.000002499 12 6 -0.000000187 -0.000001853 0.000001312 13 6 0.000000141 0.000000527 -0.000000860 14 6 0.000000293 0.000001487 -0.000003805 15 6 -0.000000083 -0.000001476 -0.000001795 16 6 -0.000000089 -0.000001038 -0.000001595 17 6 0.000000230 0.000002623 -0.000000668 18 6 -0.000000171 -0.000001450 -0.000000838 19 6 0.000000073 -0.000000551 -0.000002262 20 6 0.000000299 0.000003117 -0.000001102 21 6 -0.000000646 -0.000002537 0.000003307 22 6 -0.000000247 -0.000003759 -0.000001394 23 6 0.000000233 0.000001523 -0.000001929 24 6 -0.000000059 -0.000000507 -0.000000078 25 6 -0.000000430 0.000000088 0.000005607 26 6 -0.000000299 -0.000001746 0.000000159 27 6 0.000000153 0.000001708 0.000000246 28 6 -0.000000141 -0.000000773 0.000001008 29 6 0.000000176 0.000002706 0.000000724 30 6 0.000000149 0.000001494 0.000001125 31 6 0.000000041 0.000002458 0.000001913 32 1 -0.000000046 -0.000001752 -0.000003153 33 1 -0.000000201 -0.000001988 0.000001977 34 1 -0.000000345 -0.000003419 0.000000563 35 1 0.000000381 0.000002757 -0.000002993 36 1 0.000000331 0.000002112 -0.000004202 37 1 0.000000309 0.000001062 -0.000005277 38 1 0.000000044 0.000001976 0.000002180 39 1 0.000000383 0.000003860 0.000000040 40 1 -0.000000043 -0.000001811 -0.000002895 41 1 0.000000480 0.000004723 -0.000000853 42 1 -0.000000443 -0.000004057 0.000002609 43 1 -0.000000463 -0.000005001 -0.000001097 44 1 -0.000000129 0.000001210 0.000006774 45 1 -0.000000290 -0.000003455 0.000000019 46 1 0.000000274 0.000002684 -0.000000203 47 1 -0.000000183 -0.000001716 0.000001212 48 1 0.000000380 0.000004448 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006774 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000042 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 4.59D-11 DEPred=-2.23D-12 R=-2.06D+01 Trust test=-2.06D+01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00312 0.00490 0.00543 Eigenvalues --- 0.00729 0.00992 0.01325 0.01397 0.01546 Eigenvalues --- 0.01629 0.01805 0.01918 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02264 0.02274 0.02348 Eigenvalues --- 0.02426 0.02465 0.02811 0.02979 0.03890 Eigenvalues --- 0.04356 0.04956 0.05154 0.05427 0.05628 Eigenvalues --- 0.05664 0.05737 0.05966 0.06533 0.06862 Eigenvalues --- 0.07753 0.07809 0.08379 0.09249 0.12729 Eigenvalues --- 0.14509 0.15297 0.15760 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16022 0.16058 0.16132 0.16375 0.17375 Eigenvalues --- 0.17775 0.19029 0.19439 0.20988 0.21990 Eigenvalues --- 0.22473 0.22814 0.23171 0.23536 0.23868 Eigenvalues --- 0.24045 0.24517 0.24603 0.24889 0.24980 Eigenvalues --- 0.25066 0.25459 0.25941 0.26248 0.27009 Eigenvalues --- 0.27393 0.28356 0.29281 0.30201 0.31136 Eigenvalues --- 0.32217 0.33031 0.33575 0.33742 0.34348 Eigenvalues --- 0.34492 0.34573 0.34614 0.34873 0.35247 Eigenvalues --- 0.35348 0.35377 0.35393 0.35532 0.35588 Eigenvalues --- 0.35626 0.35714 0.35895 0.35985 0.36358 Eigenvalues --- 0.36847 0.40939 0.41508 0.42125 0.42322 Eigenvalues --- 0.42647 0.43333 0.45134 0.45306 0.45987 Eigenvalues --- 0.46269 0.46694 0.46984 0.47327 0.47462 Eigenvalues --- 0.47976 0.48359 0.49217 0.50055 0.51172 Eigenvalues --- 0.52258 0.53075 0.54622 0.55150 0.59025 Eigenvalues --- 0.62926 0.64177 1.21992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.61862260D-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= 1.41540812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.458496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561557 -1.046822 1.719229 3 9 0 -6.947961 -0.992623 -1.521396 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600791 -1.023309 0.196125 7 7 0 -2.030651 2.790691 -0.215345 8 7 0 -3.938273 3.410148 0.846286 9 7 0 8.794285 0.587413 -1.735570 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970515 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121720 20 6 0 -4.766102 -0.362168 -2.155098 21 6 0 -3.399939 2.371779 1.469664 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660591 -0.795969 -1.188475 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068444 3.618055 -0.172507 26 6 0 5.138316 -0.426534 1.262541 27 6 0 4.131930 -0.414769 -0.932655 28 6 0 6.369650 -0.127738 0.707303 29 6 0 5.358911 -0.115975 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755491 0.336299 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965630 -1.733756 36 1 0 -1.752158 -2.572908 -1.399522 37 1 0 -0.343170 -3.381837 -0.694658 38 1 0 -1.067679 1.334296 -1.263732 39 1 0 -2.718110 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872877 41 1 0 -5.106238 -0.186500 -3.168900 42 1 0 -3.783538 1.870530 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403556 -0.905314 45 1 0 5.064207 -0.543965 2.339123 46 1 0 3.253683 -0.528101 -1.558717 47 1 0 7.242962 -0.014509 1.340710 48 1 0 5.450962 0.006074 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497807 4.261842 6.304148 0.000000 5 N 4.899465 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123603 4.944875 7 N 5.805592 4.562099 6.340281 2.859920 1.361114 8 N 6.986642 4.557250 5.835112 4.799835 2.196684 9 N 9.349212 12.933414 15.822790 9.619167 11.440497 10 C 3.769825 2.880177 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116259 6.372200 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342720 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030374 5.800720 23 C 7.480918 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131279 5.174390 6.776324 25 C 6.931903 5.057954 6.174827 4.064919 2.089888 26 C 4.687810 8.733906 12.415669 6.486571 7.792070 27 C 4.985240 8.162214 11.110559 5.013049 7.061836 28 C 6.062721 10.024848 13.530479 7.443851 8.885618 29 C 6.297772 9.529276 12.338073 6.195651 8.250236 30 C 6.763725 10.391631 13.503821 7.325946 9.099166 31 C 8.182439 11.784237 14.765687 8.563777 10.369620 32 H 2.792864 2.384939 6.102382 3.303280 4.044404 33 H 3.169922 3.894482 7.417952 2.544573 2.078349 34 H 3.160363 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960949 6.900120 2.520074 5.199011 36 H 4.846372 3.915287 5.432174 3.124236 5.125779 37 H 3.965029 4.651577 7.072136 3.841153 5.918626 38 H 5.097770 4.559299 6.329190 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953923 2.578818 2.611443 5.840572 5.016776 41 H 8.319627 5.198076 2.599239 4.766017 5.401297 42 H 5.637910 2.992528 5.760322 4.855218 2.130686 43 H 2.443900 6.818624 11.098984 6.059854 6.589619 44 H 7.884497 6.060818 6.605065 4.668829 3.130901 45 H 4.405045 8.662617 12.625255 6.917917 7.887940 46 H 4.927941 7.580337 10.212282 4.181630 6.528693 47 H 6.755972 10.860322 14.509674 8.450716 9.721868 48 H 7.127422 10.038428 12.483576 6.420994 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620514 11.150999 13.294805 0.000000 10 C 3.259543 2.981924 4.402397 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680499 3.328904 4.134712 11.886407 1.529507 14 C 2.976527 5.407413 6.876424 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254087 12.994162 2.566539 17 C 5.484106 3.630466 4.466750 12.256806 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428345 19 C 6.873090 5.025309 4.696939 14.280699 3.858752 20 C 6.819287 4.602809 4.891214 13.600066 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531226 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069019 26 C 3.742655 7.995547 9.862954 4.835584 6.807058 27 C 2.837452 6.983331 9.106195 4.835969 5.722200 28 C 4.879075 8.940557 10.899047 3.515384 7.935303 29 C 4.221948 8.043982 10.216555 3.514522 7.022652 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469238 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945865 5.916967 10.938200 2.137571 33 H 3.112231 2.718745 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924193 11.200955 2.202359 35 H 2.752061 5.345877 7.080546 9.272762 2.816375 36 H 4.023632 5.499821 6.754237 11.014900 2.759746 37 H 3.183572 6.416965 7.837751 10.016563 3.494626 38 H 3.848404 2.036545 4.123305 9.901455 1.933710 39 H 5.242444 3.559117 4.831462 11.546915 2.716139 40 H 7.614854 5.836200 5.196411 15.126033 4.720003 41 H 7.550356 5.200614 5.515590 13.995640 4.713463 42 H 6.480330 3.238616 2.156081 13.286133 3.897749 43 H 3.361927 7.264603 8.658296 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910090 45 H 4.100910 8.245134 9.945260 5.638850 7.038427 46 H 2.461048 6.383041 8.545061 5.654549 5.008136 47 H 5.844814 9.812765 11.704389 3.497487 8.886342 48 H 4.853834 8.324311 10.556850 3.495645 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821146 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841794 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641405 7.049971 5.295439 3.580018 25 C 5.598197 3.472833 4.017857 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721862 27 C 5.227046 6.045792 7.131985 5.283653 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325671 8.410759 6.556569 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492363 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167795 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893885 2.131671 3.593999 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332911 4.472197 3.733362 47 H 8.292694 8.715594 10.397208 8.667878 6.866072 48 H 7.060872 7.837436 8.700671 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127123 6.924965 4.114126 4.741283 22 C 6.649439 7.239773 1.376703 8.010789 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147624 25 C 4.567218 4.128240 7.414607 5.156641 4.759714 26 C 9.123937 9.107438 2.503358 10.490177 10.477685 27 C 8.196528 7.623515 2.482287 9.483034 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523873 8.803103 3.759309 10.793023 10.149145 30 C 10.524805 9.993370 4.270600 11.838382 11.359645 31 C 11.873928 11.218383 5.693944 13.172071 12.572915 32 H 2.772135 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719011 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537994 3.777442 4.084469 5.554297 4.932956 36 H 3.347813 2.966996 5.334128 4.131391 3.813414 37 H 4.555318 4.597673 4.284893 5.519713 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165435 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308060 4.620576 7.161967 3.951117 5.121112 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448551 4.657883 8.147882 5.913413 5.173087 45 H 9.206926 9.459390 2.733616 10.582658 10.810460 46 H 7.470062 6.706901 2.674743 8.704365 8.043641 47 H 11.248064 11.131791 4.647522 12.615403 12.512360 48 H 9.895631 8.926791 4.628929 11.105514 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531809 9.800410 0.000000 25 C 2.088018 7.664149 5.218719 8.241948 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261154 27 C 8.382424 3.777856 9.803277 1.404065 8.287755 28 C 10.113044 4.392573 12.197016 2.426397 10.192284 29 C 9.577449 4.954254 11.044868 2.426744 9.312709 30 C 10.389895 5.209895 12.190081 2.806824 10.223383 31 C 11.663678 6.608817 13.463970 4.230180 11.362726 32 H 4.769408 4.220695 4.865208 5.680620 5.927805 33 H 3.261399 3.777073 6.106433 4.772429 3.893303 34 H 2.650051 4.435211 5.188767 6.037582 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739955 5.586809 5.063451 5.680929 3.226359 39 H 4.611132 7.203522 3.373345 7.386072 4.187610 40 H 4.581815 8.530247 2.162902 10.014640 5.867473 41 H 5.565296 9.384209 2.144957 9.807371 5.254104 42 H 1.081383 6.873565 4.810225 8.374184 3.149091 43 H 7.545236 1.080707 9.798917 2.938022 8.440642 44 H 3.132581 8.506061 5.763958 8.849564 1.081013 45 H 8.994403 2.702596 11.292863 2.164341 9.474740 46 H 7.864546 4.051345 8.925980 2.148186 7.686448 47 H 10.907903 5.048939 13.172287 3.409714 11.036777 48 H 10.014495 5.899607 11.226349 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236949 6.895097 6.474612 7.219553 34 H 6.980626 6.633672 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692343 6.284746 8.739641 7.524227 8.673953 37 H 6.527720 5.374631 7.590560 6.620330 7.638498 38 H 6.927983 5.495887 7.831755 6.592446 7.692281 39 H 8.742112 7.057006 9.650030 8.146788 9.392434 40 H 11.161096 10.312261 12.409100 11.648399 12.641516 41 H 11.164505 9.507716 12.112985 10.597560 11.862543 42 H 9.276508 8.867814 10.477179 10.116248 10.869274 43 H 2.893368 4.318027 4.226338 5.310343 5.280368 44 H 9.867939 8.764437 10.700654 9.687610 10.624596 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561922 3.493684 3.465308 39 H 10.550903 4.311896 4.500805 4.652687 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437474 41 H 13.013025 5.810845 6.567361 6.204317 5.485127 42 H 12.187017 4.674181 3.656003 2.544585 6.692941 43 H 6.607763 5.156996 4.584941 5.190086 5.964492 44 H 11.681362 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822035 6.887343 6.744361 46 H 4.593725 5.575010 4.866905 6.222511 3.671440 47 H 2.674471 8.946558 7.720713 9.031953 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969029 4.805275 0.000000 39 H 3.119270 4.649122 2.380488 0.000000 40 H 4.944867 6.183330 5.997489 4.953118 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559569 8.254974 9.369630 44 H 7.140047 8.291947 3.748266 4.555943 6.652983 45 H 8.034731 6.818876 7.355844 9.205078 11.167742 46 H 5.409716 4.672019 4.714839 6.089722 9.581678 47 H 9.745074 8.545819 8.813010 10.686411 13.296513 48 H 7.740583 6.970196 6.780481 8.170894 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465128 4.165545 9.284429 0.000000 45 H 11.571691 9.171284 2.215357 10.154919 0.000000 46 H 8.520426 8.398583 4.799544 8.139927 4.297837 47 H 13.147962 11.231703 4.669500 11.549592 2.454409 48 H 10.575675 10.629219 6.335630 9.837463 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977306131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2329 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2266 2151. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000004223 -0.000002167 2 9 -0.000000176 -0.000003012 -0.000002069 3 9 0.000000202 0.000001955 -0.000002448 4 8 0.000000122 0.000001951 0.000000737 5 7 -0.000000362 -0.000001570 0.000002925 6 7 -0.000000261 -0.000000338 -0.000001186 7 7 -0.000000135 0.000000153 0.000004474 8 7 -0.000000525 -0.000001663 0.000005032 9 7 0.000000108 0.000003283 0.000002457 10 6 -0.000000038 -0.000000007 -0.000000241 11 6 0.000000107 -0.000000448 -0.000002240 12 6 -0.000000235 -0.000001889 0.000001270 13 6 0.000000018 0.000000565 -0.000000883 14 6 0.000000295 0.000001477 -0.000003781 15 6 -0.000000102 -0.000001289 -0.000001931 16 6 0.000000088 -0.000000934 -0.000001777 17 6 0.000000323 0.000002609 -0.000000478 18 6 -0.000000041 -0.000001552 -0.000000890 19 6 0.000000022 -0.000000571 -0.000002241 20 6 0.000000347 0.000003128 -0.000001130 21 6 -0.000000152 -0.000002649 0.000003604 22 6 -0.000000325 -0.000003610 -0.000001074 23 6 0.000000242 0.000001507 -0.000001904 24 6 -0.000000003 -0.000000511 -0.000000198 25 6 -0.000000078 0.000000040 0.000005486 26 6 -0.000000100 -0.000001715 0.000000274 27 6 0.000000165 0.000001739 0.000000068 28 6 -0.000000098 -0.000000763 0.000000913 29 6 0.000000198 0.000002716 0.000000778 30 6 0.000000011 0.000001454 0.000001235 31 6 0.000000350 0.000002541 0.000001772 32 1 0.000000003 -0.000001739 -0.000003222 33 1 -0.000000329 -0.000001971 0.000001959 34 1 -0.000000317 -0.000003360 0.000000470 35 1 0.000000357 0.000002721 -0.000002988 36 1 0.000000388 0.000002096 -0.000004203 37 1 0.000000304 0.000001060 -0.000005310 38 1 0.000000136 0.000001898 0.000002132 39 1 0.000000319 0.000003828 0.000000068 40 1 -0.000000059 -0.000001816 -0.000002889 41 1 0.000000454 0.000004725 -0.000000882 42 1 -0.000000494 -0.000004027 0.000002644 43 1 -0.000000359 -0.000004964 -0.000001006 44 1 -0.000000176 0.000001240 0.000006751 45 1 -0.000000324 -0.000003463 0.000000081 46 1 0.000000242 0.000002673 -0.000000198 47 1 -0.000000206 -0.000001720 0.000001217 48 1 0.000000371 0.000004444 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000038 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= 0.00D+00 DEPred=-1.46D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.66D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00490 0.00542 Eigenvalues --- 0.00728 0.00992 0.01326 0.01397 0.01545 Eigenvalues --- 0.01632 0.01806 0.01917 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02347 Eigenvalues --- 0.02425 0.02465 0.02804 0.02980 0.03890 Eigenvalues --- 0.04378 0.04956 0.05153 0.05429 0.05628 Eigenvalues --- 0.05664 0.05745 0.05967 0.06538 0.06867 Eigenvalues --- 0.07759 0.07815 0.08381 0.09253 0.12732 Eigenvalues --- 0.14501 0.15301 0.15774 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16012 Eigenvalues --- 0.16022 0.16058 0.16133 0.16377 0.17364 Eigenvalues --- 0.17754 0.19025 0.19436 0.20957 0.21991 Eigenvalues --- 0.22466 0.22814 0.23174 0.23540 0.23863 Eigenvalues --- 0.24046 0.24501 0.24601 0.24890 0.24979 Eigenvalues --- 0.25072 0.25460 0.25949 0.26262 0.27022 Eigenvalues --- 0.27379 0.28361 0.29318 0.30215 0.31169 Eigenvalues --- 0.32255 0.33048 0.33580 0.33715 0.34341 Eigenvalues --- 0.34491 0.34573 0.34614 0.34872 0.35239 Eigenvalues --- 0.35352 0.35376 0.35395 0.35532 0.35590 Eigenvalues --- 0.35626 0.35713 0.35897 0.35979 0.36403 Eigenvalues --- 0.36817 0.40934 0.41532 0.42130 0.42322 Eigenvalues --- 0.42662 0.43324 0.45145 0.45301 0.46017 Eigenvalues --- 0.46395 0.46696 0.47022 0.47324 0.47444 Eigenvalues --- 0.47959 0.48367 0.49224 0.49995 0.51109 Eigenvalues --- 0.52251 0.53077 0.54614 0.55153 0.59087 Eigenvalues --- 0.62864 0.64320 1.22049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.21276638D-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= 1.41916204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.053526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561556 -1.046824 1.719228 3 9 0 -6.947961 -0.992622 -1.521394 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794285 0.587414 -1.735570 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829451 1.089770 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939317 -0.824014 0.435022 17 6 0 -3.439403 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121721 20 6 0 -4.766103 -0.362166 -2.155097 21 6 0 -3.399938 2.371780 1.469663 22 6 0 2.418163 -1.093336 2.365033 23 6 0 -5.660592 -0.795969 -1.188474 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138316 -0.426537 1.262541 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369650 -0.127740 0.707303 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755491 0.336300 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022853 35 1 0 -0.120089 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399521 37 1 0 -0.343169 -3.381838 -0.694657 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718111 0.171288 -2.524768 40 1 0 -5.976004 -1.369982 0.872878 41 1 0 -5.106240 -0.186498 -3.168898 42 1 0 -3.783537 1.870533 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403553 -0.905318 45 1 0 5.064208 -0.543970 2.339123 46 1 0 3.253682 -0.528097 -1.558716 47 1 0 7.242963 -0.014513 1.340710 48 1 0 5.450961 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382398 8.719631 3.123603 4.944874 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557252 5.835109 4.799834 2.196684 9 N 9.349212 12.933413 15.822791 9.619166 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372201 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291450 9.970651 4.342720 5.732533 19 C 6.532888 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014671 10.140944 5.030374 5.800720 23 C 7.480918 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679270 11.131279 5.174389 6.776324 25 C 6.931905 5.057955 6.174826 4.064917 2.089888 26 C 4.687811 8.733905 12.415670 6.486572 7.792071 27 C 4.985240 8.162211 11.110559 5.013047 7.061834 28 C 6.062721 10.024847 13.530480 7.443851 8.885619 29 C 6.297772 9.529274 12.338073 6.195649 8.250234 30 C 6.763725 10.391629 13.503822 7.325945 9.099165 31 C 8.182439 11.784236 14.765687 8.563776 10.369619 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960947 6.900122 2.520075 5.199010 36 H 4.846371 3.915285 5.432176 3.124237 5.125778 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953922 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401295 42 H 5.637911 2.992532 5.760323 4.855218 2.130686 43 H 2.443901 6.818623 11.098984 6.059854 6.589619 44 H 7.884498 6.060819 6.605062 4.668827 3.130900 45 H 4.405046 8.662616 12.625256 6.917918 7.887942 46 H 4.927942 7.580334 10.212282 4.181627 6.528690 47 H 6.755972 10.860320 14.509675 8.450717 9.721869 48 H 7.127422 10.038426 12.483576 6.420992 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680499 3.328903 4.134710 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994162 2.566538 17 C 5.484107 3.630464 4.466746 12.256807 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819288 4.602807 4.891210 13.600067 3.841609 21 C 6.177039 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194956 4.979762 14.531226 4.325179 24 C 2.452685 6.938164 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069017 26 C 3.742656 7.995548 9.862955 4.835584 6.807059 27 C 2.837453 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079090 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200954 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848404 2.036544 4.123304 9.901453 1.933710 39 H 5.242445 3.559114 4.831458 11.546916 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550357 5.200612 5.515586 13.995641 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897750 43 H 3.361928 7.264603 8.658296 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910088 45 H 4.100910 8.245137 9.945263 5.638850 7.038428 46 H 2.461048 6.383037 8.545058 5.654549 5.008135 47 H 5.844814 9.812766 11.704391 3.497487 8.886342 48 H 4.853835 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932430 5.641405 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590750 7.325670 8.410758 6.556570 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492363 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692271 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056529 3.427959 5.629171 6.493658 41 H 5.621537 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866121 3.708870 6.203380 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582164 5.547610 6.332910 4.472198 3.733362 47 H 8.292694 8.715595 10.397209 8.667877 6.866073 48 H 7.060873 7.837434 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402133 4.127121 6.924965 4.114127 4.741282 22 C 6.649439 7.239774 1.376703 8.010789 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287644 9.147625 25 C 4.567218 4.128237 7.414607 5.156640 4.759711 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623516 2.482287 9.483034 8.981766 28 C 10.336041 10.121248 3.772444 11.691496 11.500143 29 C 9.523872 8.803103 3.759310 10.793022 10.149146 30 C 10.524804 9.993371 4.270600 11.838381 11.359646 31 C 11.873927 11.218384 5.693945 13.172071 12.572916 32 H 2.772134 3.861110 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199340 4.726883 4.237146 5.201587 35 H 4.537994 3.777444 4.084468 5.554297 4.932957 36 H 3.347813 2.966999 5.334127 4.131391 3.813416 37 H 4.555318 4.597675 4.284892 5.519712 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883596 3.402243 1.083672 42 H 3.308063 4.620575 7.161967 3.951119 5.121112 43 H 7.562596 8.271626 2.221464 8.915799 9.539925 44 H 5.448551 4.657879 8.147882 5.913411 5.173082 45 H 9.206926 9.459391 2.733616 10.582658 10.810461 46 H 7.470061 6.706901 2.674743 8.704364 8.043641 47 H 11.248064 11.131792 4.647523 12.615403 12.512361 48 H 9.895630 8.926791 4.628929 11.105513 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218717 8.241948 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803277 1.404065 8.287753 28 C 10.113044 4.392573 12.197017 2.426397 10.192285 29 C 9.577447 4.954255 11.044868 2.426744 9.312706 30 C 10.389894 5.209895 12.190082 2.806824 10.223382 31 C 11.663677 6.608817 13.463971 4.230181 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777073 6.106432 4.772429 3.893303 34 H 2.650050 4.435211 5.188767 6.037582 4.135317 35 H 6.311294 4.899356 5.688814 4.866764 6.504446 36 H 5.949567 5.809697 4.298595 6.363691 6.447185 37 H 6.865292 4.714223 5.933427 5.295523 7.529823 38 H 3.739955 5.586808 5.063452 5.680929 3.226357 39 H 4.611131 7.203523 3.373345 7.386074 4.187605 40 H 4.581817 8.530246 2.162902 10.014639 5.867473 41 H 5.565294 9.384210 2.144957 9.807372 5.254100 42 H 1.081383 6.873565 4.810225 8.374184 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440642 44 H 3.132582 8.506061 5.763955 8.849564 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474743 46 H 7.864543 4.051346 8.925980 2.148186 7.686444 47 H 10.907904 5.048940 13.172288 3.409714 11.036779 48 H 10.014492 5.899607 11.226349 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236947 6.895098 6.474611 7.219552 34 H 6.980627 6.633671 8.245471 7.953393 8.685364 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590559 6.620331 7.638498 38 H 6.927983 5.495885 7.831755 6.592444 7.692280 39 H 8.742114 7.057007 9.650031 8.146789 9.392435 40 H 11.161095 10.312260 12.409100 11.648398 12.641515 41 H 11.164507 9.507717 12.112987 10.597561 11.862544 42 H 9.276509 8.867812 10.477179 10.116246 10.869273 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764434 10.700656 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550904 4.311898 4.500805 4.652687 3.455697 40 H 14.000616 4.536959 6.138541 4.707788 6.437474 41 H 13.013027 5.810846 6.567360 6.204316 5.485130 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822037 6.887345 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674472 8.946558 7.720715 9.031954 8.214240 48 H 2.673213 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649125 2.380489 0.000000 40 H 4.944867 6.183329 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559568 8.254975 9.369629 44 H 7.140045 8.291945 3.748265 4.555938 6.652983 45 H 8.034730 6.818874 7.355846 9.205081 11.167741 46 H 5.409717 4.672021 4.714836 6.089722 9.581677 47 H 9.745073 8.545817 8.813010 10.686414 13.296512 48 H 7.740583 6.970198 6.780477 8.170894 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522587 0.000000 44 H 5.465122 4.165545 9.284429 0.000000 45 H 11.571693 9.171285 2.215357 10.154923 0.000000 46 H 8.520427 8.398581 4.799545 8.139922 4.297837 47 H 13.147964 11.231703 4.669500 11.549595 2.454409 48 H 10.575676 10.629216 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978105709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 950. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000004070 -0.000002032 2 9 -0.000000239 -0.000002997 -0.000002087 3 9 0.000000230 0.000001957 -0.000002447 4 8 0.000000114 0.000001801 0.000000683 5 7 -0.000000234 -0.000001420 0.000003022 6 7 0.000000035 -0.000000219 -0.000001211 7 7 -0.000000273 0.000000096 0.000004482 8 7 -0.000000422 -0.000001510 0.000005156 9 7 0.000000161 0.000003306 0.000002434 10 6 -0.000000023 0.000000048 -0.000000253 11 6 0.000000079 -0.000000489 -0.000002336 12 6 -0.000000230 -0.000001817 0.000001354 13 6 0.000000037 0.000000524 -0.000000930 14 6 0.000000276 0.000001482 -0.000003796 15 6 -0.000000016 -0.000001449 -0.000001841 16 6 0.000000047 -0.000000986 -0.000001689 17 6 0.000000337 0.000002606 -0.000000499 18 6 -0.000000034 -0.000001455 -0.000000889 19 6 0.000000077 -0.000000569 -0.000002201 20 6 0.000000354 0.000003139 -0.000001153 21 6 -0.000000300 -0.000002807 0.000003422 22 6 -0.000000278 -0.000003730 -0.000001250 23 6 0.000000214 0.000001510 -0.000001900 24 6 -0.000000033 -0.000000495 -0.000000148 25 6 -0.000000111 0.000000037 0.000005414 26 6 -0.000000283 -0.000001753 0.000000217 27 6 0.000000113 0.000001707 0.000000225 28 6 -0.000000146 -0.000000787 0.000001114 29 6 0.000000055 0.000002693 0.000000671 30 6 -0.000000040 0.000001452 0.000001232 31 6 0.000000492 0.000002555 0.000001703 32 1 -0.000000019 -0.000001730 -0.000003225 33 1 -0.000000261 -0.000002000 0.000001973 34 1 -0.000000316 -0.000003379 0.000000496 35 1 0.000000369 0.000002739 -0.000002988 36 1 0.000000354 0.000002098 -0.000004208 37 1 0.000000307 0.000001059 -0.000005295 38 1 0.000000087 0.000001901 0.000002174 39 1 0.000000346 0.000003849 0.000000041 40 1 -0.000000062 -0.000001814 -0.000002899 41 1 0.000000457 0.000004724 -0.000000877 42 1 -0.000000487 -0.000004026 0.000002617 43 1 -0.000000419 -0.000004991 -0.000001067 44 1 -0.000000178 0.000001242 0.000006775 45 1 -0.000000306 -0.000003455 0.000000030 46 1 0.000000266 0.000002677 -0.000000192 47 1 -0.000000160 -0.000001709 0.000001217 48 1 0.000000400 0.000004452 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000035 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -2.73D-12 DEPred=-1.05D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.90D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00235 0.00311 0.00490 0.00541 Eigenvalues --- 0.00728 0.00992 0.01326 0.01396 0.01546 Eigenvalues --- 0.01631 0.01806 0.01918 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02347 Eigenvalues --- 0.02425 0.02465 0.02811 0.02984 0.03891 Eigenvalues --- 0.04378 0.04956 0.05157 0.05430 0.05628 Eigenvalues --- 0.05665 0.05749 0.05967 0.06544 0.06863 Eigenvalues --- 0.07757 0.07818 0.08384 0.09250 0.12730 Eigenvalues --- 0.14509 0.15293 0.15779 0.15984 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16022 0.16057 0.16133 0.16374 0.17365 Eigenvalues --- 0.17776 0.19029 0.19449 0.20979 0.21991 Eigenvalues --- 0.22468 0.22815 0.23172 0.23544 0.23853 Eigenvalues --- 0.24049 0.24515 0.24603 0.24893 0.24980 Eigenvalues --- 0.25071 0.25460 0.25951 0.26271 0.27020 Eigenvalues --- 0.27376 0.28366 0.29289 0.30212 0.31211 Eigenvalues --- 0.32232 0.33065 0.33579 0.33703 0.34334 Eigenvalues --- 0.34493 0.34573 0.34613 0.34872 0.35234 Eigenvalues --- 0.35353 0.35376 0.35400 0.35532 0.35590 Eigenvalues --- 0.35628 0.35716 0.35898 0.35983 0.36383 Eigenvalues --- 0.36823 0.40965 0.41522 0.42182 0.42328 Eigenvalues --- 0.42675 0.43316 0.45173 0.45288 0.46012 Eigenvalues --- 0.46335 0.46696 0.47019 0.47324 0.47434 Eigenvalues --- 0.47954 0.48364 0.49210 0.49964 0.51013 Eigenvalues --- 0.52265 0.53070 0.54606 0.55162 0.59106 Eigenvalues --- 0.62872 0.64366 1.22096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.64558370D-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= 1.41470367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.250697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807810 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030652 2.790691 -0.215344 8 7 0 -3.938273 3.410149 0.846287 9 7 0 8.794286 0.587412 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766101 -0.362168 -2.155100 21 6 0 -3.399940 2.371779 1.469665 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068445 3.618055 -0.172506 26 6 0 5.138316 -0.426533 1.262540 27 6 0 4.131930 -0.414770 -0.932655 28 6 0 6.369650 -0.127737 0.707302 29 6 0 5.358911 -0.115977 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755491 0.336298 -1.260646 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965630 -1.733755 36 1 0 -1.752158 -2.572908 -1.399521 37 1 0 -0.343170 -3.381837 -0.694657 38 1 0 -1.067679 1.334296 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872875 41 1 0 -5.106237 -0.186500 -3.168901 42 1 0 -3.783538 1.870531 2.347726 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403556 -0.905313 45 1 0 5.064206 -0.543962 2.339123 46 1 0 3.253683 -0.528103 -1.558717 47 1 0 7.242962 -0.014507 1.340710 48 1 0 5.450962 0.006071 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053757 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340281 2.859920 1.361114 8 N 6.986643 4.557250 5.835114 4.799835 2.196684 9 N 9.349213 12.933415 15.822790 9.619167 11.440499 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372412 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581923 21 C 5.764467 3.431506 5.731851 4.208838 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480918 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174389 6.776325 25 C 6.931904 5.057954 6.174829 4.064919 2.089888 26 C 4.687810 8.733907 12.415669 6.486570 7.792070 27 C 4.985240 8.162214 11.110558 5.013048 7.061838 28 C 6.062721 10.024849 13.530479 7.443850 8.885618 29 C 6.297772 9.529276 12.338072 6.195650 8.250237 30 C 6.763725 10.391631 13.503820 7.325945 9.099167 31 C 8.182440 11.784238 14.765686 8.563777 10.369621 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520074 5.199011 36 H 4.846372 3.915286 5.432173 3.124237 5.125779 37 H 3.965028 4.651576 7.072135 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319627 5.198075 2.599239 4.766017 5.401298 42 H 5.637911 2.992529 5.760325 4.855219 2.130686 43 H 2.443901 6.818626 11.098985 6.059853 6.589620 44 H 7.884497 6.060818 6.605065 4.668829 3.130901 45 H 4.405045 8.662618 12.625255 6.917916 7.887940 46 H 4.927941 7.580337 10.212281 4.181630 6.528695 47 H 6.755972 10.860322 14.509674 8.450715 9.721868 48 H 7.127422 10.038428 12.483575 6.420994 8.672671 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151000 13.294806 0.000000 10 C 3.259543 2.981923 4.402397 10.471729 0.000000 11 C 2.489886 4.477506 5.836096 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134713 11.886407 1.529507 14 C 2.976527 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539501 16 C 5.548837 4.139090 4.254088 12.994163 2.566538 17 C 5.484105 3.630466 4.466751 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696941 14.280699 3.858752 20 C 6.819286 4.602809 4.891216 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734074 3.512920 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979766 14.531225 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069019 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837452 6.983332 9.106197 4.835970 5.722200 28 C 4.879075 8.940557 10.899047 3.515385 7.935303 29 C 4.221949 8.043983 10.216557 3.514523 7.022652 30 C 5.079090 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143239 12.273216 1.169490 9.363325 32 H 3.324359 4.945864 5.916968 10.938201 2.137571 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066576 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014901 2.759747 37 H 3.183571 6.416965 7.837751 10.016563 3.494626 38 H 3.848404 2.036546 4.123306 9.901455 1.933710 39 H 5.242443 3.559117 4.831463 11.546913 2.716139 40 H 7.614854 5.836199 5.196412 15.126033 4.720002 41 H 7.550355 5.200614 5.515592 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361927 7.264604 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603780 4.910090 45 H 4.100910 8.245133 9.945259 5.638850 7.038426 46 H 2.461048 6.383043 8.545063 5.654549 5.008137 47 H 5.844814 9.812764 11.704389 3.497487 8.886341 48 H 4.853835 8.324313 10.556852 3.495646 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017857 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721862 27 C 5.227046 6.045793 7.131985 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325673 8.410758 6.556569 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920766 9.492365 10.793644 8.952379 7.719246 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941370 2.866120 3.708870 6.203380 5.552242 43 H 4.942717 5.336941 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234650 7.034381 45 H 6.337549 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547614 6.332911 4.472196 3.733362 47 H 8.292694 8.715594 10.397208 8.667878 6.866072 48 H 7.060873 7.837438 8.700671 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127124 6.924966 4.114128 4.741285 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567218 4.128241 7.414607 5.156642 4.759715 26 C 9.123937 9.107437 2.503358 10.490176 10.477684 27 C 8.196528 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523873 8.803102 3.759309 10.793022 10.149144 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873928 11.218382 5.693945 13.172071 12.572914 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554296 4.932954 36 H 3.347812 2.966996 5.334128 4.131389 3.813413 37 H 4.555318 4.597672 4.284893 5.519712 5.551001 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308062 4.620577 7.161968 3.951119 5.121115 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657884 8.147882 5.913413 5.173088 45 H 9.206926 9.459388 2.733616 10.582658 10.810459 46 H 7.470062 6.706900 2.674743 8.704365 8.043640 47 H 11.248065 11.131790 4.647522 12.615403 12.512359 48 H 9.895631 8.926790 4.628929 11.105513 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218720 8.241948 0.000000 26 C 8.987505 3.009875 11.079727 1.404596 9.261154 27 C 8.382426 3.777856 9.803276 1.404065 8.287756 28 C 10.113044 4.392573 12.197016 2.426397 10.192284 29 C 9.577450 4.954255 11.044867 2.426744 9.312710 30 C 10.389896 5.209895 12.190081 2.806824 10.223383 31 C 11.663679 6.608818 13.463970 4.230181 11.362727 32 H 4.769408 4.220695 4.865208 5.680620 5.927805 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504448 36 H 5.949567 5.809697 4.298592 6.363691 6.447186 37 H 6.865292 4.714223 5.933425 5.295523 7.529825 38 H 3.739955 5.586808 5.063451 5.680929 3.226359 39 H 4.611134 7.203521 3.373345 7.386071 4.187611 40 H 4.581816 8.530248 2.162902 10.014641 5.867473 41 H 5.565298 9.384209 2.144957 9.807370 5.254106 42 H 1.081383 6.873566 4.810227 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763959 8.849564 1.081013 45 H 8.994402 2.702596 11.292862 2.164341 9.474739 46 H 7.864548 4.051345 8.925979 2.148186 7.686450 47 H 10.907902 5.048940 13.172287 3.409714 11.036776 48 H 10.014497 5.899607 11.226348 3.410425 9.560136 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715088 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236951 6.895098 6.474614 7.219554 34 H 6.980627 6.633674 8.245471 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692343 6.284745 8.739641 7.524227 8.673953 37 H 6.527720 5.374630 7.590560 6.620329 7.638498 38 H 6.927982 5.495887 7.831754 6.592446 7.692280 39 H 8.742111 7.057005 9.650028 8.146787 9.392432 40 H 11.161096 10.312261 12.409101 11.648398 12.641516 41 H 11.164504 9.507714 12.112983 10.597559 11.862541 42 H 9.276508 8.867815 10.477179 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764438 10.700654 9.687611 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561922 3.493684 3.465308 39 H 10.550902 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567361 6.204317 5.485126 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681363 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822035 6.887344 6.744361 46 H 4.593725 5.575010 4.866908 6.222513 3.671439 47 H 2.674472 8.946558 7.720713 9.031954 8.214241 48 H 2.673213 8.048979 7.046039 8.555319 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480568 6.246508 4.717250 2.499215 4.300358 42 H 6.157314 6.977077 4.550392 5.269134 4.181270 43 H 6.856009 5.696110 6.559568 8.254974 9.369632 44 H 7.140047 8.291947 3.748267 4.555944 6.652983 45 H 8.034731 6.818876 7.355843 9.205077 11.167742 46 H 5.409715 4.672018 4.714840 6.089721 9.581678 47 H 9.745074 8.545819 8.813009 10.686410 13.296513 48 H 7.740582 6.970196 6.780481 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034409 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465129 4.165545 9.284429 0.000000 45 H 11.571690 9.171283 2.215357 10.154918 0.000000 46 H 8.520425 8.398585 4.799544 8.139929 4.297837 47 H 13.147961 11.231703 4.669500 11.549592 2.454410 48 H 10.575673 10.629220 6.335631 9.837465 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976843434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3050 1952. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004188 -0.000002067 2 9 -0.000000175 -0.000003026 -0.000002019 3 9 0.000000293 0.000001968 -0.000002424 4 8 0.000000159 0.000001894 0.000000693 5 7 -0.000000308 -0.000001619 0.000002994 6 7 -0.000000016 -0.000000272 -0.000001237 7 7 -0.000000097 0.000000222 0.000004331 8 7 -0.000000375 -0.000001722 0.000005034 9 7 0.000000277 0.000003325 0.000002380 10 6 0.000000021 0.000000024 -0.000000275 11 6 0.000000052 -0.000000475 -0.000002326 12 6 -0.000000238 -0.000001913 0.000001272 13 6 0.000000078 0.000000579 -0.000000863 14 6 0.000000285 0.000001468 -0.000003802 15 6 -0.000000068 -0.000001323 -0.000001837 16 6 -0.000000038 -0.000000975 -0.000001697 17 6 0.000000248 0.000002622 -0.000000610 18 6 -0.000000114 -0.000001546 -0.000000838 19 6 0.000000025 -0.000000562 -0.000002273 20 6 0.000000315 0.000003113 -0.000001091 21 6 -0.000000359 -0.000002531 0.000003566 22 6 -0.000000303 -0.000003629 -0.000001178 23 6 0.000000216 0.000001509 -0.000001931 24 6 -0.000000019 -0.000000512 -0.000000176 25 6 -0.000000203 0.000000055 0.000005555 26 6 -0.000000079 -0.000001705 0.000000246 27 6 0.000000210 0.000001744 0.000000050 28 6 -0.000000070 -0.000000733 0.000000700 29 6 0.000000400 0.000002739 0.000000906 30 6 0.000000210 0.000001505 0.000001121 31 6 -0.000000277 0.000002388 0.000002056 32 1 -0.000000042 -0.000001752 -0.000003186 33 1 -0.000000260 -0.000001971 0.000001957 34 1 -0.000000335 -0.000003393 0.000000525 35 1 0.000000371 0.000002741 -0.000002991 36 1 0.000000366 0.000002098 -0.000004200 37 1 0.000000309 0.000001061 -0.000005293 38 1 0.000000106 0.000001928 0.000002161 39 1 0.000000343 0.000003838 0.000000059 40 1 -0.000000049 -0.000001813 -0.000002896 41 1 0.000000467 0.000004723 -0.000000865 42 1 -0.000000479 -0.000004028 0.000002627 43 1 -0.000000404 -0.000004973 -0.000001058 44 1 -0.000000157 0.000001202 0.000006780 45 1 -0.000000331 -0.000003467 0.000000073 46 1 0.000000235 0.000002674 -0.000000188 47 1 -0.000000251 -0.000001730 0.000001211 48 1 0.000000344 0.000004437 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000036 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 Trust test= 0.00D+00 RLast= 9.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00489 0.00542 Eigenvalues --- 0.00727 0.00991 0.01327 0.01396 0.01545 Eigenvalues --- 0.01633 0.01806 0.01918 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02153 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02346 Eigenvalues --- 0.02424 0.02465 0.02806 0.02984 0.03892 Eigenvalues --- 0.04397 0.04956 0.05153 0.05434 0.05628 Eigenvalues --- 0.05665 0.05756 0.05968 0.06548 0.06869 Eigenvalues --- 0.07759 0.07826 0.08386 0.09251 0.12728 Eigenvalues --- 0.14503 0.15290 0.15775 0.15985 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16022 0.16058 0.16130 0.16375 0.17367 Eigenvalues --- 0.17770 0.19022 0.19444 0.20978 0.21991 Eigenvalues --- 0.22465 0.22817 0.23178 0.23542 0.23853 Eigenvalues --- 0.24045 0.24519 0.24601 0.24897 0.24979 Eigenvalues --- 0.25071 0.25467 0.25955 0.26268 0.27022 Eigenvalues --- 0.27380 0.28369 0.29322 0.30226 0.31231 Eigenvalues --- 0.32231 0.33064 0.33582 0.33695 0.34341 Eigenvalues --- 0.34493 0.34573 0.34616 0.34870 0.35235 Eigenvalues --- 0.35355 0.35376 0.35400 0.35531 0.35592 Eigenvalues --- 0.35629 0.35721 0.35901 0.35988 0.36400 Eigenvalues --- 0.36813 0.40939 0.41545 0.42048 0.42315 Eigenvalues --- 0.42674 0.43340 0.45169 0.45311 0.46022 Eigenvalues --- 0.46324 0.46697 0.47019 0.47308 0.47442 Eigenvalues --- 0.47963 0.48369 0.49224 0.49955 0.51027 Eigenvalues --- 0.52259 0.53068 0.54602 0.55139 0.59091 Eigenvalues --- 0.62850 0.64332 1.22047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.36346242D-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= 1.41973460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 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0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.669360D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590358 2 9 0 -3.561555 -1.046824 1.719228 3 9 0 -6.947962 -0.992623 -1.521393 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215347 8 7 0 -3.938272 3.410148 0.846283 9 7 0 8.794285 0.587414 -1.735569 10 6 0 -1.523848 -0.145813 -0.105968 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829451 1.089770 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939317 -0.824014 0.435022 17 6 0 -3.439403 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121721 20 6 0 -4.766103 -0.362167 -2.155097 21 6 0 -3.399938 2.371780 1.469663 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660592 -0.795969 -1.188473 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138316 -0.426537 1.262541 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369650 -0.127741 0.707303 29 6 0 5.358910 -0.115972 -1.500377 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755491 0.336300 -1.260643 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150032 1.199533 34 1 0 -1.755025 0.369030 2.022853 35 1 0 -0.120089 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399522 37 1 0 -0.343169 -3.381838 -0.694657 38 1 0 -1.067678 1.334296 -1.263733 39 1 0 -2.718112 0.171288 -2.524768 40 1 0 -5.976004 -1.369982 0.872878 41 1 0 -5.106241 -0.186499 -3.168898 42 1 0 -3.783536 1.870533 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403554 -0.905318 45 1 0 5.064208 -0.543971 2.339123 46 1 0 3.253682 -0.528096 -1.558716 47 1 0 7.242963 -0.014514 1.340710 48 1 0 5.450961 0.006080 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382398 8.719631 3.123603 4.944874 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933412 15.822791 9.619166 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372201 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980828 4.315692 16 C 5.210249 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291449 9.970651 4.342720 5.732533 19 C 6.532887 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014670 10.140944 5.030374 5.800720 23 C 7.480917 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679269 11.131279 5.174390 6.776324 25 C 6.931905 5.057956 6.174826 4.064917 2.089888 26 C 4.687810 8.733904 12.415670 6.486572 7.792071 27 C 4.985240 8.162211 11.110559 5.013047 7.061834 28 C 6.062721 10.024847 13.530480 7.443852 8.885619 29 C 6.297772 9.529274 12.338073 6.195650 8.250233 30 C 6.763725 10.391628 13.503822 7.325946 9.099165 31 C 8.182439 11.784235 14.765688 8.563776 10.369618 32 H 2.792864 2.384936 6.102382 3.303280 4.044404 33 H 3.169924 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960946 6.900122 2.520074 5.199010 36 H 4.846371 3.915285 5.432176 3.124237 5.125779 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953921 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401295 42 H 5.637911 2.992533 5.760323 4.855219 2.130686 43 H 2.443901 6.818622 11.098984 6.059854 6.589620 44 H 7.884498 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662616 12.625256 6.917919 7.887943 46 H 4.927942 7.580334 10.212283 4.181627 6.528689 47 H 6.755972 10.860320 14.509675 8.450718 9.721869 48 H 7.127422 10.038425 12.483577 6.420992 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269319 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608352 1.545997 13 C 4.680499 3.328903 4.134711 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254088 12.994161 2.566538 17 C 5.484107 3.630464 4.466747 12.256807 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428346 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819288 4.602807 4.891211 13.600068 3.841609 21 C 6.177039 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531226 4.325179 24 C 2.452685 6.938164 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995548 9.862955 4.835584 6.807059 27 C 2.837452 6.983328 9.106192 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515384 7.935304 29 C 4.221949 8.043979 10.216552 3.514522 7.022651 30 C 5.079089 8.969868 11.069531 2.592847 8.037530 31 C 6.469239 10.143236 12.273213 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112231 2.718744 4.223332 9.656491 2.161814 34 H 4.066575 3.309070 3.924192 11.200954 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848404 2.036544 4.123304 9.901453 1.933710 39 H 5.242446 3.559114 4.831458 11.546916 2.716139 40 H 7.614853 5.836200 5.196413 15.126032 4.720002 41 H 7.550357 5.200612 5.515586 13.995642 4.713463 42 H 6.480330 3.238616 2.156081 13.286131 3.897750 43 H 3.361928 7.264604 8.658297 7.724210 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910088 45 H 4.100910 8.245137 9.945264 5.638850 7.038428 46 H 2.461048 6.383036 8.545057 5.654549 5.008135 47 H 5.844814 9.812767 11.704392 3.497487 8.886343 48 H 4.853835 8.324306 10.556846 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465130 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410045 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932430 5.641405 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131984 5.283654 4.131765 28 C 7.355671 7.865528 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410758 6.556570 5.515998 30 C 7.549329 8.154403 9.488154 7.656206 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228200 2.671663 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692271 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056529 3.427959 5.629172 6.493658 41 H 5.621537 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866121 3.708870 6.203381 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332910 4.472198 3.733362 47 H 8.292694 8.715595 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125640 2.427381 0.000000 21 C 3.402133 4.127122 6.924965 4.114128 4.741282 22 C 6.649438 7.239774 1.376703 8.010788 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567218 4.128237 7.414607 5.156641 4.759711 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623516 2.482287 9.483034 8.981766 28 C 10.336041 10.121248 3.772444 11.691495 11.500143 29 C 9.523872 8.803104 3.759309 10.793022 10.149146 30 C 10.524804 9.993371 4.270600 11.838381 11.359646 31 C 11.873927 11.218384 5.693944 13.172071 12.572916 32 H 2.772134 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199340 4.726883 4.237146 5.201587 35 H 4.537994 3.777444 4.084469 5.554297 4.932958 36 H 3.347813 2.966999 5.334128 4.131391 3.813416 37 H 4.555318 4.597675 4.284892 5.519712 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883596 3.402243 1.083672 42 H 3.308063 4.620576 7.161967 3.951119 5.121113 43 H 7.562596 8.271626 2.221464 8.915799 9.539925 44 H 5.448551 4.657879 8.147882 5.913412 5.173083 45 H 9.206926 9.459392 2.733616 10.582657 10.810461 46 H 7.470061 6.706901 2.674743 8.704364 8.043641 47 H 11.248064 11.131793 4.647522 12.615403 12.512362 48 H 9.895630 8.926791 4.628929 11.105513 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800411 0.000000 25 C 2.088018 7.664149 5.218717 8.241948 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803277 1.404065 8.287752 28 C 10.113044 4.392573 12.197017 2.426397 10.192285 29 C 9.577446 4.954255 11.044868 2.426744 9.312705 30 C 10.389894 5.209895 12.190082 2.806824 10.223381 31 C 11.663676 6.608817 13.463971 4.230180 11.362724 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772429 3.893302 34 H 2.650050 4.435211 5.188766 6.037581 4.135317 35 H 6.311294 4.899356 5.688815 4.866764 6.504446 36 H 5.949567 5.809697 4.298595 6.363691 6.447185 37 H 6.865292 4.714223 5.933427 5.295523 7.529824 38 H 3.739955 5.586809 5.063452 5.680929 3.226357 39 H 4.611131 7.203523 3.373345 7.386074 4.187606 40 H 4.581817 8.530246 2.162902 10.014639 5.867474 41 H 5.565294 9.384210 2.144957 9.807373 5.254100 42 H 1.081383 6.873565 4.810226 8.374183 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474744 46 H 7.864542 4.051346 8.925980 2.148186 7.686443 47 H 10.907904 5.048940 13.172288 3.409714 11.036779 48 H 10.014491 5.899607 11.226349 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236947 6.895098 6.474610 7.219552 34 H 6.980627 6.633671 8.245471 7.953392 8.685364 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590559 6.620331 7.638498 38 H 6.927984 5.495885 7.831755 6.592444 7.692280 39 H 8.742115 7.057007 9.650032 8.146790 9.392436 40 H 11.161095 10.312260 12.409100 11.648398 12.641515 41 H 11.164507 9.507717 12.112987 10.597562 11.862545 42 H 9.276509 8.867811 10.477179 10.116246 10.869273 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061427 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912007 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550904 4.311898 4.500805 4.652687 3.455698 40 H 14.000616 4.536959 6.138541 4.707788 6.437474 41 H 13.013027 5.810846 6.567360 6.204316 5.485130 42 H 12.187015 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822038 6.887345 6.744360 46 H 4.593725 5.575011 4.866902 6.222509 3.671441 47 H 2.674471 8.946557 7.720715 9.031954 8.214240 48 H 2.673212 8.048979 7.046034 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119273 4.649125 2.380489 0.000000 40 H 4.944867 6.183329 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300358 42 H 6.157316 6.977078 4.550391 5.269132 4.181271 43 H 6.856009 5.696110 6.559568 8.254976 9.369629 44 H 7.140045 8.291946 3.748265 4.555938 6.652984 45 H 8.034730 6.818873 7.355846 9.205081 11.167741 46 H 5.409717 4.672021 4.714835 6.089722 9.581677 47 H 9.745073 8.545817 8.813011 10.686414 13.296512 48 H 7.740584 6.970198 6.780477 8.170895 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522586 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571694 9.171285 2.215356 10.154924 0.000000 46 H 8.520427 8.398580 4.799545 8.139921 4.297837 47 H 13.147964 11.231703 4.669500 11.549595 2.454409 48 H 10.575676 10.629215 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978185800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2328 1755. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000329 -0.000004097 -0.000002081 2 9 -0.000000265 -0.000002969 -0.000002207 3 9 0.000000167 0.000001948 -0.000002469 4 8 0.000000101 0.000001831 0.000000698 5 7 -0.000000252 -0.000001368 0.000002937 6 7 0.000000031 -0.000000229 -0.000001228 7 7 -0.000000319 0.000000069 0.000004573 8 7 -0.000000522 -0.000001495 0.000005191 9 7 0.000000356 0.000003351 0.000002346 10 6 -0.000000055 0.000000043 -0.000000241 11 6 0.000000067 -0.000000486 -0.000002330 12 6 -0.000000235 -0.000001806 0.000001367 13 6 -0.000000038 0.000000485 -0.000000901 14 6 0.000000280 0.000001480 -0.000003795 15 6 -0.000000124 -0.000001443 -0.000001804 16 6 0.000000115 -0.000000985 -0.000001654 17 6 0.000000423 0.000002607 -0.000000422 18 6 0.000000029 -0.000001461 -0.000000868 19 6 0.000000154 -0.000000564 -0.000002154 20 6 0.000000362 0.000003155 -0.000001211 21 6 -0.000000210 -0.000002867 0.000003472 22 6 -0.000000290 -0.000003706 -0.000001256 23 6 0.000000195 0.000001499 -0.000001864 24 6 -0.000000020 -0.000000497 -0.000000137 25 6 0.000000020 0.000000003 0.000005341 26 6 -0.000000223 -0.000001742 0.000000218 27 6 0.000000161 0.000001725 0.000000169 28 6 -0.000000131 -0.000000759 0.000000832 29 6 0.000000301 0.000002728 0.000000835 30 6 0.000000284 0.000001530 0.000001074 31 6 -0.000000252 0.000002378 0.000002042 32 1 -0.000000001 -0.000001725 -0.000003227 33 1 -0.000000284 -0.000001999 0.000001975 34 1 -0.000000309 -0.000003369 0.000000475 35 1 0.000000369 0.000002736 -0.000002991 36 1 0.000000365 0.000002101 -0.000004203 37 1 0.000000309 0.000001056 -0.000005298 38 1 0.000000106 0.000001895 0.000002151 39 1 0.000000336 0.000003846 0.000000041 40 1 -0.000000073 -0.000001815 -0.000002904 41 1 0.000000446 0.000004725 -0.000000893 42 1 -0.000000496 -0.000004023 0.000002617 43 1 -0.000000408 -0.000004986 -0.000001053 44 1 -0.000000196 0.000001270 0.000006759 45 1 -0.000000316 -0.000003455 0.000000038 46 1 0.000000248 0.000002671 -0.000000196 47 1 -0.000000222 -0.000001722 0.000001233 48 1 0.000000345 0.000004435 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000043 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00235 0.00309 0.00489 0.00542 Eigenvalues --- 0.00728 0.00992 0.01327 0.01396 0.01546 Eigenvalues --- 0.01632 0.01806 0.01919 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02345 Eigenvalues --- 0.02425 0.02465 0.02811 0.02986 0.03892 Eigenvalues --- 0.04398 0.04956 0.05158 0.05435 0.05628 Eigenvalues --- 0.05665 0.05761 0.05969 0.06559 0.06866 Eigenvalues --- 0.07756 0.07828 0.08387 0.09251 0.12732 Eigenvalues --- 0.14516 0.15283 0.15776 0.15985 0.15999 Eigenvalues --- 0.16002 0.16002 0.16005 0.16010 0.16014 Eigenvalues --- 0.16022 0.16060 0.16127 0.16374 0.17361 Eigenvalues --- 0.17782 0.19022 0.19456 0.20983 0.21989 Eigenvalues --- 0.22466 0.22825 0.23175 0.23545 0.23858 Eigenvalues --- 0.24055 0.24518 0.24604 0.24896 0.24978 Eigenvalues --- 0.25071 0.25471 0.25960 0.26287 0.27021 Eigenvalues --- 0.27372 0.28373 0.29293 0.30221 0.31262 Eigenvalues --- 0.32222 0.33065 0.33582 0.33681 0.34342 Eigenvalues --- 0.34494 0.34572 0.34618 0.34870 0.35228 Eigenvalues --- 0.35356 0.35376 0.35401 0.35529 0.35593 Eigenvalues --- 0.35628 0.35720 0.35902 0.35991 0.36395 Eigenvalues --- 0.36817 0.40939 0.41537 0.41991 0.42311 Eigenvalues --- 0.42678 0.43328 0.45222 0.45356 0.45996 Eigenvalues --- 0.46364 0.46698 0.47016 0.47307 0.47439 Eigenvalues --- 0.47957 0.48366 0.49234 0.49959 0.50899 Eigenvalues --- 0.52309 0.53065 0.54602 0.55183 0.59132 Eigenvalues --- 0.62838 0.64376 1.21980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.14332842D-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= 1.41335119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.855378D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590358 2 9 0 -3.561557 -1.046821 1.719228 3 9 0 -6.947960 -0.992625 -1.521397 4 8 0 -0.807811 0.398152 -1.194913 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023309 0.196125 7 7 0 -2.030653 2.790691 -0.215344 8 7 0 -3.938272 3.410149 0.846289 9 7 0 8.794286 0.587411 -1.735570 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829452 1.089771 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970515 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895048 1.030121 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362169 -2.155099 21 6 0 -3.399938 2.371780 1.469667 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068445 3.618056 -0.172505 26 6 0 5.138315 -0.426532 1.262541 27 6 0 4.131931 -0.414771 -0.932655 28 6 0 6.369649 -0.127736 0.707303 29 6 0 5.358912 -0.115978 -1.500379 30 6 0 6.490982 0.030037 -0.683439 31 6 0 7.755491 0.336298 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388115 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965629 -1.733756 36 1 0 -1.752158 -2.572908 -1.399522 37 1 0 -0.343169 -3.381837 -0.694658 38 1 0 -1.067680 1.334297 -1.263732 39 1 0 -2.718110 0.171287 -2.524768 40 1 0 -5.976005 -1.369982 0.872876 41 1 0 -5.106238 -0.186501 -3.168901 42 1 0 -3.783536 1.870532 2.347728 43 1 0 3.092350 -1.056910 3.208877 44 1 0 -3.189162 4.403557 -0.905312 45 1 0 5.064205 -0.543960 2.339123 46 1 0 3.253684 -0.528106 -1.558718 47 1 0 7.242961 -0.014505 1.340711 48 1 0 5.450964 0.006069 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053757 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123603 4.944875 7 N 5.805593 4.562098 6.340281 2.859919 1.361114 8 N 6.986642 4.557250 5.835116 4.799836 2.196684 9 N 9.349212 12.933414 15.822790 9.619167 11.440498 10 C 3.769825 2.880175 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377915 2.386864 3.823046 12 C 3.503009 2.910068 6.372412 2.406344 1.448852 13 C 4.964606 2.371793 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004317 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735868 3.312783 17 C 6.203422 3.617767 3.615003 2.755159 3.620380 18 C 2.543067 6.291452 9.970651 4.342720 5.732534 19 C 6.532888 2.340385 2.347517 4.869794 4.340162 20 C 7.367161 4.114619 2.357872 4.143442 4.581923 21 C 5.764466 3.431506 5.731853 4.208838 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480917 3.594942 1.344183 4.997544 4.859034 24 C 3.975589 7.679271 11.131279 5.174390 6.776325 25 C 6.931904 5.057953 6.174830 4.064919 2.089888 26 C 4.687810 8.733906 12.415669 6.486571 7.792069 27 C 4.985240 8.162214 11.110559 5.013050 7.061839 28 C 6.062721 10.024848 13.530479 7.443851 8.885618 29 C 6.297772 9.529276 12.338074 6.195652 8.250238 30 C 6.763725 10.391630 13.503821 7.325947 9.099167 31 C 8.182439 11.784237 14.765687 8.563777 10.369621 32 H 2.792864 2.384938 6.102382 3.303280 4.044404 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442483 4.960948 6.900120 2.520074 5.199011 36 H 4.846371 3.915286 5.432174 3.124236 5.125779 37 H 3.965028 4.651576 7.072135 3.841154 5.918626 38 H 5.097771 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953922 2.578818 2.611444 5.840572 5.016777 41 H 8.319627 5.198075 2.599239 4.766017 5.401298 42 H 5.637910 2.992530 5.760328 4.855219 2.130686 43 H 2.443901 6.818624 11.098985 6.059854 6.589620 44 H 7.884497 6.060817 6.605066 4.668829 3.130900 45 H 4.405045 8.662616 12.625254 6.917916 7.887938 46 H 4.927942 7.580337 10.212283 4.181632 6.528697 47 H 6.755972 10.860321 14.509673 8.450716 9.721867 48 H 7.127422 10.038428 12.483577 6.420996 8.672673 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151001 13.294807 0.000000 10 C 3.259544 2.981923 4.402397 10.471729 0.000000 11 C 2.489886 4.477506 5.836096 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545998 13 C 4.680499 3.328903 4.134714 11.886407 1.529507 14 C 2.976527 5.407413 6.876425 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139089 4.254089 12.994162 2.566538 17 C 5.484105 3.630466 4.466753 12.256806 2.548543 18 C 1.377974 6.117377 7.906020 6.863425 4.428346 19 C 6.873089 5.025308 4.696942 14.280698 3.858751 20 C 6.819287 4.602809 4.891218 13.600066 3.841609 21 C 6.177040 2.211264 1.325374 12.734073 3.512920 22 C 2.318871 6.444841 7.936765 7.764972 4.747957 23 C 7.395706 5.194957 4.979768 14.531226 4.325179 24 C 2.452685 6.938166 8.890293 5.399669 5.567449 25 C 6.593930 1.327924 1.355642 12.343110 4.069019 26 C 3.742656 7.995547 9.862953 4.835583 6.807058 27 C 2.837453 6.983334 9.106198 4.835969 5.722202 28 C 4.879075 8.940557 10.899046 3.515384 7.935303 29 C 4.221949 8.043986 10.216558 3.514522 7.022654 30 C 5.079089 8.969871 11.069534 2.592846 8.037531 31 C 6.469239 10.143239 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137571 33 H 3.112232 2.718744 4.223331 9.656493 2.161814 34 H 4.066576 3.309069 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080547 9.272762 2.816375 36 H 4.023631 5.499820 6.754238 11.014900 2.759747 37 H 3.183571 6.416964 7.837752 10.016562 3.494626 38 H 3.848405 2.036546 4.123306 9.901456 1.933710 39 H 5.242444 3.559117 4.831465 11.546915 2.716139 40 H 7.614853 5.836199 5.196414 15.126032 4.720002 41 H 7.550356 5.200615 5.515595 13.995640 4.713463 42 H 6.480330 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264604 8.658296 7.724210 5.755656 44 H 7.321726 2.102269 2.148518 12.603781 4.910090 45 H 4.100910 8.245132 9.945257 5.638849 7.038426 46 H 2.461049 6.383046 8.545066 5.654548 5.008139 47 H 5.844814 9.812764 11.704388 3.497487 8.886341 48 H 4.853834 8.324315 10.556855 3.495645 7.400313 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798632 2.532087 3.406114 5.983016 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435334 23 C 5.077811 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017857 6.504806 6.180392 26 C 6.160018 6.687632 8.310159 6.611695 4.721863 27 C 5.227046 6.045794 7.131986 5.283653 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590750 7.325673 8.410760 6.556568 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492364 10.793644 8.952378 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743978 3.893885 2.131671 3.593999 4.909474 40 H 5.173023 5.056530 3.427958 5.629172 6.493659 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941370 2.866120 3.708872 6.203381 5.552241 43 H 4.942717 5.336941 7.144157 5.843054 3.495846 44 H 6.458161 4.456020 4.813042 7.234650 7.034381 45 H 6.337549 6.752514 8.532576 6.954185 4.842847 46 H 4.582164 5.547616 6.332912 4.472196 3.733362 47 H 8.292694 8.715593 10.397208 8.667878 6.866072 48 H 7.060873 7.837439 8.700672 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127126 6.924965 4.114129 4.741287 22 C 6.649439 7.239773 1.376703 8.010789 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128242 7.414608 5.156642 4.759716 26 C 9.123936 9.107437 2.503358 10.490176 10.477685 27 C 8.196528 7.623516 2.482287 9.483035 8.981766 28 C 10.336041 10.121246 3.772444 11.691495 11.500141 29 C 9.523873 8.803104 3.759309 10.793023 10.149146 30 C 10.524805 9.993370 4.270600 11.838381 11.359645 31 C 11.873928 11.218383 5.693944 13.172071 12.572914 32 H 2.772135 3.861109 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699605 5.457699 5.719011 34 H 2.952236 4.199341 4.726884 4.237148 5.201589 35 H 4.537994 3.777441 4.084469 5.554296 4.932955 36 H 3.347813 2.966996 5.334128 4.131390 3.813413 37 H 4.555318 4.597672 4.284892 5.519712 5.551001 38 H 3.973710 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308064 4.620579 7.161967 3.951122 5.121117 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448551 4.657884 8.147883 5.913413 5.173088 45 H 9.206925 9.459388 2.733616 10.582657 10.810459 46 H 7.470063 6.706902 2.674743 8.704366 8.043642 47 H 11.248064 11.131790 4.647522 12.615403 12.512359 48 H 9.895632 8.926792 4.628929 11.105514 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712846 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218720 8.241949 0.000000 26 C 8.987504 3.009875 11.079727 1.404596 9.261154 27 C 8.382426 3.777856 9.803277 1.404065 8.287758 28 C 10.113042 4.392573 12.197016 2.426397 10.192284 29 C 9.577451 4.954255 11.044869 2.426744 9.312712 30 C 10.389896 5.209895 12.190081 2.806824 10.223384 31 C 11.663678 6.608816 13.463970 4.230180 11.362727 32 H 4.769409 4.220694 4.865208 5.680620 5.927805 33 H 3.261398 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311295 4.899356 5.688813 4.866764 6.504448 36 H 5.949568 5.809697 4.298592 6.363691 6.447186 37 H 6.865292 4.714223 5.933425 5.295523 7.529825 38 H 3.739956 5.586809 5.063451 5.680930 3.226359 39 H 4.611135 7.203522 3.373345 7.386072 4.187612 40 H 4.581818 8.530247 2.162902 10.014640 5.867473 41 H 5.565300 9.384209 2.144957 9.807371 5.254107 42 H 1.081383 6.873564 4.810230 8.374184 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440643 44 H 3.132582 8.506061 5.763959 8.849565 1.081013 45 H 8.994400 2.702596 11.292862 2.164341 9.474738 46 H 7.864550 4.051346 8.925981 2.148186 7.686453 47 H 10.907900 5.048939 13.172286 3.409714 11.036776 48 H 10.014499 5.899607 11.226350 3.410425 9.560139 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801578 6.138956 8.069404 7.517302 8.391087 33 H 5.747257 5.236951 6.895097 6.474615 7.219554 34 H 6.980626 6.633674 8.245470 7.953395 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692343 6.284745 8.739641 7.524227 8.673953 37 H 6.527720 5.374630 7.590560 6.620328 7.638497 38 H 6.927983 5.495890 7.831755 6.592449 7.692282 39 H 8.742112 7.057007 9.650029 8.146789 9.392434 40 H 11.161095 10.312261 12.409100 11.648399 12.641516 41 H 11.164504 9.507716 12.112984 10.597561 11.862543 42 H 9.276506 8.867815 10.477177 10.116250 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764441 10.700655 9.687614 10.624598 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218727 3.060421 4.287584 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513055 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879434 4.030811 2.561922 3.493684 3.465308 39 H 10.550903 4.311896 4.500805 4.652688 3.455694 40 H 14.000617 4.536960 6.138541 4.707790 6.437474 41 H 13.013025 5.810845 6.567361 6.204318 5.485126 42 H 12.187016 4.674182 3.656002 2.544584 6.692943 43 H 6.607763 5.156996 4.584942 5.190086 5.964492 44 H 11.681365 6.870150 4.781387 5.187322 7.118430 45 H 4.579977 6.829743 5.822033 6.887342 6.744361 46 H 4.593724 5.575011 4.866909 6.222514 3.671439 47 H 2.674471 8.946557 7.720712 9.031952 8.214240 48 H 2.673212 8.048979 7.046040 8.555320 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119270 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480568 6.246508 4.717250 2.499215 4.300358 42 H 6.157316 6.977077 4.550392 5.269136 4.181272 43 H 6.856009 5.696110 6.559569 8.254974 9.369630 44 H 7.140047 8.291947 3.748267 4.555945 6.652984 45 H 8.034731 6.818876 7.355843 9.205077 11.167741 46 H 5.409715 4.672016 4.714843 6.089723 9.581679 47 H 9.745074 8.545819 8.813009 10.686411 13.296512 48 H 7.740582 6.970194 6.780484 8.170895 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034411 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465130 4.165545 9.284430 0.000000 45 H 11.571690 9.171280 2.215357 10.154918 0.000000 46 H 8.520427 8.398587 4.799545 8.139932 4.297837 47 H 13.147961 11.231700 4.669500 11.549592 2.454409 48 H 10.575676 10.629221 6.335630 9.837469 4.959396 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977139225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2645 2159. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004162 -0.000002007 2 9 -0.000000156 -0.000003044 -0.000001945 3 9 0.000000367 0.000001979 -0.000002402 4 8 0.000000188 0.000001849 0.000000677 5 7 -0.000000264 -0.000001718 0.000003110 6 7 0.000000053 -0.000000250 -0.000001227 7 7 -0.000000063 0.000000294 0.000004203 8 7 -0.000000233 -0.000001769 0.000005010 9 7 0.000000075 0.000003277 0.000002473 10 6 0.000000072 0.000000046 -0.000000294 11 6 0.000000052 -0.000000490 -0.000002361 12 6 -0.000000213 -0.000001946 0.000001250 13 6 0.000000145 0.000000608 -0.000000863 14 6 0.000000287 0.000001465 -0.000003808 15 6 -0.000000004 -0.000001330 -0.000001857 16 6 -0.000000126 -0.000000994 -0.000001662 17 6 0.000000162 0.000002628 -0.000000720 18 6 -0.000000155 -0.000001537 -0.000000845 19 6 -0.000000024 -0.000000556 -0.000002340 20 6 0.000000292 0.000003094 -0.000001039 21 6 -0.000000524 -0.000002404 0.000003505 22 6 -0.000000280 -0.000003646 -0.000001221 23 6 0.000000218 0.000001514 -0.000001954 24 6 -0.000000067 -0.000000521 -0.000000153 25 6 -0.000000345 0.000000087 0.000005629 26 6 -0.000000220 -0.000001735 0.000000269 27 6 0.000000087 0.000001709 0.000000133 28 6 -0.000000141 -0.000000789 0.000001148 29 6 0.000000011 0.000002682 0.000000678 30 6 -0.000000069 0.000001438 0.000001254 31 6 0.000000707 0.000002623 0.000001608 32 1 -0.000000063 -0.000001759 -0.000003166 33 1 -0.000000228 -0.000001969 0.000001957 34 1 -0.000000350 -0.000003408 0.000000554 35 1 0.000000372 0.000002749 -0.000002985 36 1 0.000000353 0.000002098 -0.000004203 37 1 0.000000307 0.000001065 -0.000005287 38 1 0.000000082 0.000001948 0.000002185 39 1 0.000000360 0.000003842 0.000000063 40 1 -0.000000039 -0.000001811 -0.000002893 41 1 0.000000478 0.000004722 -0.000000849 42 1 -0.000000462 -0.000004040 0.000002623 43 1 -0.000000423 -0.000004977 -0.000001075 44 1 -0.000000140 0.000001171 0.000006798 45 1 -0.000000309 -0.000003462 0.000000047 46 1 0.000000270 0.000002683 -0.000000182 47 1 -0.000000152 -0.000001712 0.000001223 48 1 0.000000397 0.000004458 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006798 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000047 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00313 0.00489 0.00542 Eigenvalues --- 0.00727 0.00991 0.01327 0.01395 0.01545 Eigenvalues --- 0.01633 0.01806 0.01919 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02345 Eigenvalues --- 0.02424 0.02465 0.02807 0.02987 0.03893 Eigenvalues --- 0.04415 0.04955 0.05155 0.05438 0.05628 Eigenvalues --- 0.05665 0.05768 0.05971 0.06560 0.06868 Eigenvalues --- 0.07758 0.07835 0.08389 0.09250 0.12726 Eigenvalues --- 0.14501 0.15281 0.15769 0.15985 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16014 Eigenvalues --- 0.16022 0.16060 0.16126 0.16372 0.17374 Eigenvalues --- 0.17785 0.19015 0.19458 0.20988 0.21991 Eigenvalues --- 0.22463 0.22826 0.23184 0.23544 0.23862 Eigenvalues --- 0.24057 0.24522 0.24602 0.24896 0.24979 Eigenvalues --- 0.25070 0.25476 0.25961 0.26274 0.27030 Eigenvalues --- 0.27387 0.28378 0.29335 0.30237 0.31282 Eigenvalues --- 0.32206 0.33072 0.33582 0.33667 0.34347 Eigenvalues --- 0.34494 0.34571 0.34623 0.34868 0.35252 Eigenvalues --- 0.35356 0.35376 0.35403 0.35530 0.35594 Eigenvalues --- 0.35629 0.35724 0.35902 0.35995 0.36373 Eigenvalues --- 0.36789 0.40946 0.41532 0.42238 0.42328 Eigenvalues --- 0.42669 0.43321 0.45200 0.45323 0.45910 Eigenvalues --- 0.46304 0.46696 0.47017 0.47280 0.47446 Eigenvalues --- 0.47973 0.48367 0.49216 0.49986 0.50991 Eigenvalues --- 0.52277 0.53069 0.54598 0.55132 0.59094 Eigenvalues --- 0.62824 0.64310 1.22056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.36454409D-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= 1.41961865D-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 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.942098D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456001 2.590358 2 9 0 -3.561554 -1.046823 1.719229 3 9 0 -6.947962 -0.992623 -1.521391 4 8 0 -0.807811 0.398150 -1.194915 5 7 0 -2.256764 1.996808 0.866897 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030650 2.790689 -0.215348 8 7 0 -3.938271 3.410149 0.846283 9 7 0 8.794285 0.587416 -1.735568 10 6 0 -1.523848 -0.145814 -0.105968 11 6 0 -0.842235 -1.501018 0.250455 12 6 0 -1.428043 0.829451 1.089769 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410792 -0.970515 15 6 0 0.517352 -1.309155 0.857984 16 6 0 -3.939317 -0.824014 0.435023 17 6 0 -3.439404 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121722 20 6 0 -4.766104 -0.362167 -2.155096 21 6 0 -3.399937 2.371781 1.469662 22 6 0 2.418162 -1.093338 2.365033 23 6 0 -5.660593 -0.795969 -1.188472 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068443 3.618054 -0.172511 26 6 0 5.138316 -0.426538 1.262541 27 6 0 4.131930 -0.414765 -0.932654 28 6 0 6.369650 -0.127741 0.707304 29 6 0 5.358910 -0.115970 -1.500377 30 6 0 6.490982 0.030039 -0.683437 31 6 0 7.755491 0.336301 -1.260642 32 1 0 -1.480910 -1.969990 1.007471 33 1 0 -0.388114 1.150031 1.199532 34 1 0 -1.755024 0.369031 2.022852 35 1 0 -0.120089 -1.965632 -1.733756 36 1 0 -1.752158 -2.572909 -1.399523 37 1 0 -0.343170 -3.381838 -0.694657 38 1 0 -1.067678 1.334295 -1.263734 39 1 0 -2.718113 0.171288 -2.524768 40 1 0 -5.976003 -1.369982 0.872880 41 1 0 -5.106242 -0.186499 -3.168897 42 1 0 -3.783535 1.870534 2.347725 43 1 0 3.092349 -1.056910 3.208878 44 1 0 -3.189159 4.403554 -0.905319 45 1 0 5.064207 -0.543972 2.339123 46 1 0 3.253682 -0.528095 -1.558716 47 1 0 7.242962 -0.014514 1.340712 48 1 0 5.450961 0.006082 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429321 0.000000 3 F 8.750073 4.687463 0.000000 4 O 4.497809 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382397 8.719631 3.123604 4.944873 7 N 5.805594 4.562100 6.340281 2.859918 1.361114 8 N 6.986643 4.557253 5.835111 4.799834 2.196684 9 N 9.349212 12.933412 15.822792 9.619167 11.440494 10 C 3.769826 2.880175 5.669350 1.412236 2.464643 11 C 2.837348 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371793 4.139917 2.421651 2.835613 14 C 3.988469 4.116257 6.372201 2.818296 5.004316 15 C 1.755707 4.177085 7.841718 2.980829 4.315691 16 C 5.210248 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291448 9.970651 4.342721 5.732532 19 C 6.532886 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014669 10.140943 5.030375 5.800720 23 C 7.480916 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679268 11.131280 5.174390 6.776323 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687810 8.733903 12.415670 6.486573 7.792070 27 C 4.985240 8.162210 11.110560 5.013047 7.061832 28 C 6.062721 10.024845 13.530480 7.443852 8.885618 29 C 6.297772 9.529273 12.338074 6.195650 8.250232 30 C 6.763725 10.391628 13.503823 7.325946 9.099164 31 C 8.182439 11.784234 14.765689 8.563777 10.369617 32 H 2.792864 2.384935 6.102381 3.303280 4.044404 33 H 3.169925 3.894481 7.417951 2.544572 2.078348 34 H 3.160364 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960947 6.900123 2.520074 5.199010 36 H 4.846371 3.915286 5.432177 3.124236 5.125779 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953920 2.578818 2.611443 5.840572 5.016777 41 H 8.319627 5.198075 2.599239 4.766018 5.401295 42 H 5.637910 2.992534 5.760324 4.855219 2.130686 43 H 2.443901 6.818621 11.098983 6.059855 6.589619 44 H 7.884498 6.060820 6.605064 4.668827 3.130900 45 H 4.405045 8.662614 12.625255 6.917920 7.887942 46 H 4.927941 7.580333 10.212283 4.181627 6.528687 47 H 6.755972 10.860319 14.509675 8.450718 9.721868 48 H 7.127422 10.038424 12.483578 6.420992 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269319 0.000000 9 N 7.620515 11.150996 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680499 3.328903 4.134712 11.886407 1.529507 14 C 2.976527 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484107 3.630464 4.466748 12.256808 2.548544 18 C 1.377974 6.117375 7.906019 6.863426 4.428346 19 C 6.873089 5.025309 4.696941 14.280699 3.858751 20 C 6.819288 4.602807 4.891212 13.600069 3.841609 21 C 6.177038 2.211265 1.325373 12.734069 3.512920 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194956 4.979764 14.531227 4.325179 24 C 2.452685 6.938163 8.890291 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995548 9.862954 4.835584 6.807059 27 C 2.837452 6.983327 9.106191 4.835969 5.722199 28 C 4.879075 8.940557 10.899046 3.515385 7.935304 29 C 4.221949 8.043977 10.216550 3.514523 7.022651 30 C 5.079089 8.969867 11.069530 2.592847 8.037530 31 C 6.469239 10.143235 12.273212 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656490 2.161814 34 H 4.066574 3.309070 3.924192 11.200952 2.202359 35 H 2.752060 5.345876 7.080546 9.272763 2.816375 36 H 4.023632 5.499820 6.754237 11.014901 2.759746 37 H 3.183572 6.416964 7.837751 10.016564 3.494626 38 H 3.848404 2.036544 4.123304 9.901454 1.933710 39 H 5.242447 3.559114 4.831459 11.546918 2.716140 40 H 7.614852 5.836201 5.196414 15.126032 4.720002 41 H 7.550358 5.200612 5.515588 13.995644 4.713463 42 H 6.480329 3.238616 2.156081 13.286129 3.897750 43 H 3.361927 7.264604 8.658296 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245137 9.945263 5.638850 7.038428 46 H 2.461048 6.383035 8.545055 5.654549 5.008134 47 H 5.844814 9.812766 11.704390 3.497487 8.886343 48 H 4.853834 8.324304 10.556844 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465129 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842313 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983016 5.410045 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932429 5.641404 7.049971 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687633 8.310160 6.611695 4.721862 27 C 5.227046 6.045789 7.131984 5.283654 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325668 8.410758 6.556570 5.515998 30 C 7.549329 8.154402 9.488154 7.656207 6.312976 31 C 8.920765 9.492361 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733432 1.090664 2.894042 4.204478 3.055637 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228200 2.671663 1.092983 3.441524 37 H 2.163282 4.700647 3.999816 1.092162 2.728958 38 H 3.222203 2.433866 2.692271 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909476 40 H 5.173022 5.056530 3.427959 5.629172 6.493658 41 H 5.621537 5.718176 3.426278 5.354415 7.007206 42 H 4.941370 2.866121 3.708870 6.203381 5.552241 43 H 4.942717 5.336940 7.144157 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752517 8.532578 6.954184 4.842847 46 H 4.582163 5.547608 6.332910 4.472199 3.733362 47 H 8.292694 8.715594 10.397209 8.667877 6.866072 48 H 7.060873 7.837432 8.700670 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014956 0.000000 20 C 2.757825 1.391143 8.125640 2.427381 0.000000 21 C 3.402133 4.127122 6.924964 4.114128 4.741283 22 C 6.649438 7.239774 1.376703 8.010787 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287643 9.147626 25 C 4.567219 4.128238 7.414606 5.156642 4.759712 26 C 9.123935 9.107440 2.503358 10.490176 10.477687 27 C 8.196526 7.623516 2.482287 9.483034 8.981767 28 C 10.336041 10.121249 3.772444 11.691495 11.500144 29 C 9.523872 8.803104 3.759309 10.793022 10.149147 30 C 10.524804 9.993372 4.270600 11.838381 11.359648 31 C 11.873927 11.218385 5.693945 13.172071 12.572917 32 H 2.772134 3.861110 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952235 4.199340 4.726882 4.237146 5.201587 35 H 4.537995 3.777445 4.084469 5.554298 4.932959 36 H 3.347814 2.966999 5.334128 4.131392 3.813416 37 H 4.555318 4.597675 4.284893 5.519713 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559280 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883597 3.402243 1.083672 42 H 3.308064 4.620576 7.161966 3.951120 5.121113 43 H 7.562595 8.271626 2.221464 8.915798 9.539925 44 H 5.448552 4.657880 8.147882 5.913413 5.173084 45 H 9.206925 9.459392 2.733616 10.582657 10.810462 46 H 7.470060 6.706902 2.674743 8.704364 8.043642 47 H 11.248064 11.131793 4.647522 12.615403 12.512363 48 H 9.895629 8.926792 4.628929 11.105513 10.232298 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712842 8.830748 0.000000 24 C 8.028478 2.531810 9.800411 0.000000 25 C 2.088018 7.664149 5.218718 8.241947 0.000000 26 C 8.987505 3.009875 11.079728 1.404596 9.261155 27 C 8.382420 3.777856 9.803278 1.404065 8.287751 28 C 10.113042 4.392573 12.197017 2.426397 10.192284 29 C 9.577444 4.954255 11.044869 2.426744 9.312704 30 C 10.389892 5.209895 12.190083 2.806824 10.223380 31 C 11.663675 6.608817 13.463972 4.230181 11.362723 32 H 4.769409 4.220694 4.865207 5.680620 5.927804 33 H 3.261399 3.777073 6.106432 4.772427 3.893303 34 H 2.650050 4.435210 5.188766 6.037580 4.135317 35 H 6.311294 4.899356 5.688816 4.866764 6.504447 36 H 5.949568 5.809697 4.298595 6.363691 6.447185 37 H 6.865292 4.714223 5.933427 5.295524 7.529824 38 H 3.739955 5.586809 5.063453 5.680929 3.226357 39 H 4.611131 7.203524 3.373345 7.386075 4.187606 40 H 4.581818 8.530245 2.162902 10.014639 5.867474 41 H 5.565295 9.384210 2.144957 9.807374 5.254101 42 H 1.081383 6.873564 4.810226 8.374182 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849563 1.081013 45 H 8.994404 2.702596 11.292863 2.164341 9.474743 46 H 7.864540 4.051345 8.925981 2.148186 7.686441 47 H 10.907902 5.048939 13.172288 3.409714 11.036778 48 H 10.014489 5.899607 11.226350 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236945 6.895097 6.474608 7.219550 34 H 6.980626 6.633669 8.245470 7.953391 8.685363 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673954 37 H 6.527719 5.374633 7.590559 6.620332 7.638499 38 H 6.927984 5.495884 7.831755 6.592443 7.692280 39 H 8.742116 7.057008 9.650033 8.146791 9.392437 40 H 11.161094 10.312260 12.409099 11.648397 12.641515 41 H 11.164508 9.507718 12.112988 10.597563 11.862546 42 H 9.276507 8.867809 10.477177 10.116244 10.869271 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764433 10.700655 9.687605 10.624594 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545929 3.311439 0.000000 34 H 10.061426 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287583 4.715481 0.000000 36 H 9.943751 2.496138 4.740885 4.513055 1.773174 37 H 8.929345 2.486968 4.912007 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550906 4.311897 4.500805 4.652686 3.455698 40 H 14.000616 4.536958 6.138541 4.707788 6.437475 41 H 13.013029 5.810845 6.567360 6.204316 5.485131 42 H 12.187013 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584941 5.190085 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887344 6.744360 46 H 4.593725 5.575011 4.866900 6.222507 3.671442 47 H 2.674472 8.946557 7.720714 9.031953 8.214240 48 H 2.673213 8.048979 7.046032 8.555314 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119273 4.649125 2.380489 0.000000 40 H 4.944868 6.183329 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300357 42 H 6.157316 6.977078 4.550391 5.269132 4.181272 43 H 6.856009 5.696110 6.559569 8.254976 9.369627 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818873 7.355847 9.205082 11.167740 46 H 5.409718 4.672022 4.714835 6.089723 9.581677 47 H 9.745073 8.545818 8.813011 10.686415 13.296511 48 H 7.740584 6.970200 6.780476 8.170896 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522585 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571694 9.171284 2.215356 10.154924 0.000000 46 H 8.520429 8.398578 4.799544 8.139920 4.297837 47 H 13.147966 11.231701 4.669500 11.549595 2.454409 48 H 10.575678 10.629213 6.335630 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978077498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000004115 -0.000002042 2 9 -0.000000193 -0.000003016 -0.000001951 3 9 0.000000315 0.000001968 -0.000002421 4 8 0.000000125 0.000001757 0.000000698 5 7 -0.000000218 -0.000001603 0.000003177 6 7 -0.000000001 -0.000000241 -0.000001247 7 7 -0.000000154 0.000000212 0.000004283 8 7 -0.000000238 -0.000001637 0.000005032 9 7 0.000000222 0.000003318 0.000002408 10 6 0.000000049 0.000000032 -0.000000269 11 6 0.000000050 -0.000000497 -0.000002367 12 6 -0.000000193 -0.000001881 0.000001303 13 6 0.000000166 0.000000562 -0.000000902 14 6 0.000000291 0.000001490 -0.000003788 15 6 -0.000000054 -0.000001387 -0.000001850 16 6 -0.000000073 -0.000001003 -0.000001746 17 6 0.000000217 0.000002612 -0.000000635 18 6 -0.000000144 -0.000001512 -0.000000841 19 6 -0.000000001 -0.000000561 -0.000002290 20 6 0.000000322 0.000003111 -0.000001056 21 6 -0.000000481 -0.000002542 0.000003418 22 6 -0.000000306 -0.000003694 -0.000001191 23 6 0.000000217 0.000001523 -0.000001940 24 6 -0.000000047 -0.000000501 -0.000000186 25 6 -0.000000341 0.000000072 0.000005604 26 6 -0.000000072 -0.000001719 0.000000260 27 6 0.000000204 0.000001747 0.000000076 28 6 -0.000000059 -0.000000736 0.000000727 29 6 0.000000359 0.000002741 0.000000856 30 6 0.000000126 0.000001486 0.000001184 31 6 -0.000000088 0.000002420 0.000001966 32 1 -0.000000031 -0.000001740 -0.000003200 33 1 -0.000000254 -0.000001972 0.000001975 34 1 -0.000000337 -0.000003382 0.000000521 35 1 0.000000370 0.000002739 -0.000002993 36 1 0.000000349 0.000002102 -0.000004206 37 1 0.000000307 0.000001058 -0.000005295 38 1 0.000000068 0.000001954 0.000002158 39 1 0.000000366 0.000003850 0.000000060 40 1 -0.000000043 -0.000001812 -0.000002890 41 1 0.000000477 0.000004724 -0.000000860 42 1 -0.000000459 -0.000004065 0.000002629 43 1 -0.000000413 -0.000004984 -0.000001056 44 1 -0.000000140 0.000001205 0.000006775 45 1 -0.000000326 -0.000003460 0.000000069 46 1 0.000000241 0.000002668 -0.000000191 47 1 -0.000000247 -0.000001725 0.000001211 48 1 0.000000354 0.000004435 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000030 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 Trust test= 0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00312 0.00489 0.00542 Eigenvalues --- 0.00728 0.00991 0.01327 0.01395 0.01545 Eigenvalues --- 0.01633 0.01806 0.01919 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02345 Eigenvalues --- 0.02424 0.02465 0.02812 0.02988 0.03891 Eigenvalues --- 0.04417 0.04955 0.05158 0.05438 0.05628 Eigenvalues --- 0.05666 0.05774 0.05972 0.06572 0.06869 Eigenvalues --- 0.07757 0.07837 0.08391 0.09251 0.12727 Eigenvalues --- 0.14498 0.15286 0.15753 0.15984 0.15999 Eigenvalues --- 0.16002 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16023 0.16060 0.16125 0.16373 0.17371 Eigenvalues --- 0.17802 0.19011 0.19469 0.20998 0.21990 Eigenvalues --- 0.22462 0.22818 0.23177 0.23544 0.23855 Eigenvalues --- 0.24051 0.24522 0.24603 0.24891 0.24979 Eigenvalues --- 0.25068 0.25477 0.25966 0.26271 0.27021 Eigenvalues --- 0.27397 0.28380 0.29301 0.30230 0.31281 Eigenvalues --- 0.32209 0.33075 0.33577 0.33657 0.34351 Eigenvalues --- 0.34494 0.34571 0.34628 0.34867 0.35245 Eigenvalues --- 0.35358 0.35376 0.35401 0.35529 0.35593 Eigenvalues --- 0.35627 0.35719 0.35904 0.35994 0.36397 Eigenvalues --- 0.36780 0.40959 0.41559 0.42155 0.42320 Eigenvalues --- 0.42670 0.43339 0.45161 0.45322 0.45944 Eigenvalues --- 0.46319 0.46697 0.47034 0.47279 0.47458 Eigenvalues --- 0.47985 0.48365 0.49195 0.49972 0.51077 Eigenvalues --- 0.52274 0.53079 0.54603 0.55134 0.59079 Eigenvalues --- 0.62803 0.64329 1.22076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.11447098D-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= 1.41644709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.641136D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046822 1.719228 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846285 9 7 0 8.794285 0.587414 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399939 2.371779 1.469664 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172508 26 6 0 5.138316 -0.426535 1.262541 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358911 -0.115974 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336299 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399521 37 1 0 -0.343170 -3.381838 -0.694657 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872876 41 1 0 -5.106238 -0.186500 -3.168900 42 1 0 -3.783538 1.870531 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403555 -0.905315 45 1 0 5.064207 -0.543966 2.339123 46 1 0 3.253683 -0.528100 -1.558717 47 1 0 7.242962 -0.014510 1.340710 48 1 0 5.450961 0.006075 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123603 4.944875 7 N 5.805593 4.562099 6.340281 2.859920 1.361114 8 N 6.986643 4.557250 5.835112 4.799835 2.196684 9 N 9.349212 12.933414 15.822790 9.619166 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372200 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342720 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030374 5.800720 23 C 7.480918 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131279 5.174389 6.776324 25 C 6.931904 5.057954 6.174827 4.064919 2.089888 26 C 4.687811 8.733906 12.415669 6.486571 7.792070 27 C 4.985240 8.162213 11.110558 5.013048 7.061836 28 C 6.062721 10.024848 13.530479 7.443851 8.885618 29 C 6.297772 9.529276 12.338072 6.195650 8.250235 30 C 6.763725 10.391630 13.503821 7.325945 9.099166 31 C 8.182439 11.784237 14.765686 8.563776 10.369619 32 H 2.792864 2.384938 6.102382 3.303280 4.044404 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900120 2.520074 5.199011 36 H 4.846372 3.915286 5.432174 3.124236 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879275 40 H 6.953923 2.578818 2.611443 5.840572 5.016776 41 H 8.319627 5.198076 2.599239 4.766017 5.401297 42 H 5.637911 2.992529 5.760323 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059854 6.589620 44 H 7.884498 6.060818 6.605064 4.668829 3.130901 45 H 4.405046 8.662618 12.625255 6.917917 7.887941 46 H 4.927942 7.580336 10.212282 4.181629 6.528692 47 H 6.755972 10.860322 14.509674 8.450716 9.721868 48 H 7.127422 10.038427 12.483575 6.420993 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294804 0.000000 10 C 3.259543 2.981924 4.402397 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545998 13 C 4.680498 3.328904 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876424 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254088 12.994162 2.566538 17 C 5.484106 3.630466 4.466749 12.256805 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602809 4.891214 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069019 26 C 3.742656 7.995547 9.862954 4.835584 6.807059 27 C 2.837452 6.983330 9.106195 4.835969 5.722200 28 C 4.879075 8.940557 10.899047 3.515384 7.935303 29 C 4.221949 8.043981 10.216554 3.514522 7.022652 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273214 1.169490 9.363324 32 H 3.324359 4.945865 5.916967 10.938200 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200954 2.202359 35 H 2.752060 5.345877 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759746 37 H 3.183571 6.416965 7.837751 10.016563 3.494626 38 H 3.848404 2.036545 4.123305 9.901454 1.933710 39 H 5.242444 3.559116 4.831461 11.546914 2.716139 40 H 7.614854 5.836200 5.196412 15.126032 4.720002 41 H 7.550356 5.200614 5.515590 13.995639 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264604 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910090 45 H 4.100910 8.245135 9.945261 5.638849 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008136 47 H 5.844814 9.812765 11.704390 3.497487 8.886342 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641405 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590749 7.325671 8.410758 6.556569 5.515998 30 C 7.549329 8.154404 9.488154 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952378 7.719245 32 H 1.095862 2.801150 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866120 3.708869 6.203380 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752516 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332910 4.472197 3.733362 47 H 8.292694 8.715594 10.397208 8.667877 6.866072 48 H 7.060873 7.837436 8.700670 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127123 6.924965 4.114127 4.741283 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128240 7.414607 5.156641 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196528 7.623515 2.482287 9.483034 8.981765 28 C 10.336041 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803102 3.759309 10.793022 10.149145 30 C 10.524805 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218382 5.693944 13.172071 12.572914 32 H 2.772135 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537994 3.777442 4.084468 5.554297 4.932955 36 H 3.347813 2.966997 5.334128 4.131391 3.813414 37 H 4.555318 4.597673 4.284893 5.519713 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308061 4.620576 7.161968 3.951118 5.121113 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448551 4.657882 8.147882 5.913412 5.173086 45 H 9.206926 9.459390 2.733616 10.582658 10.810460 46 H 7.470061 6.706900 2.674743 8.704365 8.043640 47 H 11.248064 11.131790 4.647522 12.615403 12.512360 48 H 9.895630 8.926790 4.628929 11.105513 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218719 8.241948 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803276 1.404065 8.287754 28 C 10.113044 4.392573 12.197016 2.426397 10.192284 29 C 9.577448 4.954255 11.044867 2.426744 9.312708 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927805 33 H 3.261399 3.777074 6.106433 4.772429 3.893303 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363691 6.447186 37 H 6.865292 4.714223 5.933426 5.295523 7.529825 38 H 3.739955 5.586808 5.063451 5.680929 3.226359 39 H 4.611133 7.203522 3.373345 7.386072 4.187609 40 H 4.581816 8.530248 2.162902 10.014640 5.867473 41 H 5.565296 9.384209 2.144957 9.807371 5.254104 42 H 1.081383 6.873566 4.810226 8.374184 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474741 46 H 7.864545 4.051346 8.925980 2.148186 7.686447 47 H 10.907903 5.048940 13.172287 3.409714 11.036777 48 H 10.014494 5.899607 11.226348 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236949 6.895098 6.474612 7.219553 34 H 6.980627 6.633672 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527720 5.374631 7.590559 6.620330 7.638498 38 H 6.927983 5.495886 7.831754 6.592445 7.692280 39 H 8.742112 7.057005 9.650029 8.146787 9.392433 40 H 11.161096 10.312261 12.409100 11.648398 12.641516 41 H 11.164505 9.507715 12.112985 10.597560 11.862542 42 H 9.276509 8.867813 10.477179 10.116248 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687609 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550902 4.311897 4.500805 4.652687 3.455695 40 H 14.000617 4.536960 6.138541 4.707789 6.437474 41 H 13.013024 5.810846 6.567360 6.204317 5.485127 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681361 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822036 6.887344 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671440 47 H 2.674471 8.946558 7.720714 9.031954 8.214240 48 H 2.673212 8.048979 7.046037 8.555317 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944867 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550392 5.269133 4.181269 43 H 6.856009 5.696110 6.559568 8.254974 9.369631 44 H 7.140047 8.291947 3.748267 4.555943 6.652983 45 H 8.034731 6.818875 7.355844 9.205078 11.167742 46 H 5.409716 4.672019 4.714838 6.089721 9.581677 47 H 9.745074 8.545818 8.813010 10.686411 13.296513 48 H 7.740583 6.970197 6.780479 8.170893 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171284 2.215357 10.154921 0.000000 46 H 8.520425 8.398583 4.799545 8.139925 4.297837 47 H 13.147962 11.231703 4.669500 11.549593 2.454409 48 H 10.575674 10.629218 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977579789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2458 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3159 621. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000004158 -0.000002033 2 9 -0.000000162 -0.000003034 -0.000001971 3 9 0.000000293 0.000001968 -0.000002424 4 8 0.000000161 0.000001871 0.000000716 5 7 -0.000000305 -0.000001611 0.000003055 6 7 0.000000022 -0.000000250 -0.000001222 7 7 -0.000000086 0.000000211 0.000004297 8 7 -0.000000332 -0.000001685 0.000005039 9 7 0.000000155 0.000003293 0.000002436 10 6 0.000000009 0.000000041 -0.000000290 11 6 0.000000041 -0.000000478 -0.000002351 12 6 -0.000000220 -0.000001892 0.000001268 13 6 0.000000107 0.000000575 -0.000000845 14 6 0.000000285 0.000001472 -0.000003794 15 6 -0.000000029 -0.000001350 -0.000001855 16 6 -0.000000046 -0.000000959 -0.000001779 17 6 0.000000223 0.000002615 -0.000000620 18 6 -0.000000125 -0.000001529 -0.000000856 19 6 0.000000006 -0.000000565 -0.000002275 20 6 0.000000328 0.000003113 -0.000001074 21 6 -0.000000393 -0.000002549 0.000003516 22 6 -0.000000290 -0.000003652 -0.000001214 23 6 0.000000217 0.000001510 -0.000001935 24 6 -0.000000057 -0.000000514 -0.000000166 25 6 -0.000000250 0.000000038 0.000005586 26 6 -0.000000168 -0.000001727 0.000000283 27 6 0.000000127 0.000001720 0.000000114 28 6 -0.000000105 -0.000000762 0.000000962 29 6 0.000000160 0.000002703 0.000000744 30 6 0.000000023 0.000001457 0.000001223 31 6 0.000000356 0.000002544 0.000001766 32 1 -0.000000041 -0.000001746 -0.000003187 33 1 -0.000000263 -0.000001974 0.000001964 34 1 -0.000000334 -0.000003392 0.000000517 35 1 0.000000368 0.000002738 -0.000002988 36 1 0.000000363 0.000002099 -0.000004203 37 1 0.000000308 0.000001059 -0.000005293 38 1 0.000000095 0.000001924 0.000002169 39 1 0.000000344 0.000003837 0.000000064 40 1 -0.000000043 -0.000001813 -0.000002887 41 1 0.000000471 0.000004725 -0.000000868 42 1 -0.000000470 -0.000004041 0.000002632 43 1 -0.000000412 -0.000004978 -0.000001062 44 1 -0.000000149 0.000001208 0.000006769 45 1 -0.000000324 -0.000003465 0.000000054 46 1 0.000000256 0.000002678 -0.000000183 47 1 -0.000000195 -0.000001722 0.000001229 48 1 0.000000371 0.000004449 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000019 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 Trust test= 0.00D+00 RLast= 7.39D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00489 0.00541 Eigenvalues --- 0.00727 0.00991 0.01328 0.01394 0.01545 Eigenvalues --- 0.01634 0.01806 0.01919 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02344 Eigenvalues --- 0.02423 0.02465 0.02808 0.02987 0.03893 Eigenvalues --- 0.04431 0.04955 0.05157 0.05440 0.05628 Eigenvalues --- 0.05666 0.05782 0.05973 0.06573 0.06872 Eigenvalues --- 0.07753 0.07844 0.08393 0.09250 0.12726 Eigenvalues --- 0.14499 0.15288 0.15751 0.15984 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16023 0.16059 0.16126 0.16372 0.17374 Eigenvalues --- 0.17791 0.19007 0.19469 0.20999 0.21990 Eigenvalues --- 0.22460 0.22821 0.23183 0.23546 0.23857 Eigenvalues --- 0.24050 0.24522 0.24599 0.24892 0.24979 Eigenvalues --- 0.25069 0.25477 0.25969 0.26272 0.27033 Eigenvalues --- 0.27399 0.28385 0.29328 0.30243 0.31287 Eigenvalues --- 0.32205 0.33085 0.33575 0.33648 0.34351 Eigenvalues --- 0.34493 0.34571 0.34632 0.34866 0.35247 Eigenvalues --- 0.35358 0.35376 0.35402 0.35529 0.35594 Eigenvalues --- 0.35625 0.35714 0.35904 0.35991 0.36388 Eigenvalues --- 0.36786 0.40951 0.41561 0.42205 0.42325 Eigenvalues --- 0.42655 0.43323 0.45166 0.45322 0.45943 Eigenvalues --- 0.46351 0.46697 0.47033 0.47301 0.47456 Eigenvalues --- 0.47984 0.48367 0.49176 0.49979 0.51110 Eigenvalues --- 0.52276 0.53081 0.54603 0.55136 0.59089 Eigenvalues --- 0.62783 0.64323 1.22094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.81473669D-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= 1.41990098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.351937D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590358 2 9 0 -3.561555 -1.046823 1.719228 3 9 0 -6.947962 -0.992622 -1.521393 4 8 0 -0.807810 0.398150 -1.194914 5 7 0 -2.256765 1.996808 0.866898 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215347 8 7 0 -3.938272 3.410148 0.846282 9 7 0 8.794285 0.587415 -1.735569 10 6 0 -1.523848 -0.145814 -0.105968 11 6 0 -0.842235 -1.501018 0.250456 12 6 0 -1.428043 0.829451 1.089770 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970514 15 6 0 0.517352 -1.309155 0.857984 16 6 0 -3.939317 -0.824013 0.435022 17 6 0 -3.439403 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034817 0.121721 20 6 0 -4.766103 -0.362167 -2.155097 21 6 0 -3.399938 2.371780 1.469662 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660592 -0.795968 -1.188473 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068443 3.618054 -0.172511 26 6 0 5.138316 -0.426537 1.262541 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369650 -0.127740 0.707303 29 6 0 5.358910 -0.115971 -1.500377 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755490 0.336301 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150032 1.199533 34 1 0 -1.755024 0.369030 2.022853 35 1 0 -0.120090 -1.965632 -1.733755 36 1 0 -1.752158 -2.572909 -1.399521 37 1 0 -0.343170 -3.381838 -0.694656 38 1 0 -1.067678 1.334295 -1.263733 39 1 0 -2.718111 0.171288 -2.524768 40 1 0 -5.976004 -1.369981 0.872878 41 1 0 -5.106240 -0.186499 -3.168898 42 1 0 -3.783536 1.870533 2.347724 43 1 0 3.092350 -1.056910 3.208878 44 1 0 -3.189159 4.403554 -0.905319 45 1 0 5.064207 -0.543971 2.339123 46 1 0 3.253682 -0.528096 -1.558716 47 1 0 7.242962 -0.014513 1.340710 48 1 0 5.450961 0.006081 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382398 8.719631 3.123603 4.944874 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933412 15.822791 9.619166 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372201 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980828 4.315692 16 C 5.210249 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291450 9.970651 4.342720 5.732533 19 C 6.532888 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014670 10.140944 5.030374 5.800720 23 C 7.480917 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679269 11.131279 5.174389 6.776323 25 C 6.931905 5.057956 6.174826 4.064917 2.089888 26 C 4.687810 8.733904 12.415670 6.486572 7.792070 27 C 4.985240 8.162211 11.110559 5.013047 7.061833 28 C 6.062721 10.024846 13.530480 7.443851 8.885618 29 C 6.297772 9.529273 12.338073 6.195649 8.250232 30 C 6.763725 10.391628 13.503822 7.325945 9.099164 31 C 8.182439 11.784235 14.765687 8.563776 10.369618 32 H 2.792864 2.384936 6.102382 3.303280 4.044404 33 H 3.169924 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960947 6.900122 2.520075 5.199010 36 H 4.846371 3.915285 5.432176 3.124237 5.125778 37 H 3.965028 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953921 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401295 42 H 5.637911 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818622 11.098984 6.059854 6.589620 44 H 7.884498 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662616 12.625255 6.917919 7.887942 46 H 4.927942 7.580334 10.212282 4.181627 6.528688 47 H 6.755972 10.860320 14.509675 8.450717 9.721869 48 H 7.127422 10.038425 12.483576 6.420991 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150996 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680499 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484107 3.630464 4.466747 12.256807 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819288 4.602807 4.891211 13.600067 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531226 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807059 27 C 2.837452 6.983327 9.106191 4.835969 5.722199 28 C 4.879075 8.940557 10.899047 3.515384 7.935303 29 C 4.221949 8.043978 10.216551 3.514522 7.022651 30 C 5.079089 8.969866 11.069530 2.592847 8.037530 31 C 6.469239 10.143235 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656491 2.161814 34 H 4.066575 3.309070 3.924192 11.200953 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014901 2.759746 37 H 3.183572 6.416964 7.837750 10.016564 3.494626 38 H 3.848403 2.036544 4.123304 9.901453 1.933710 39 H 5.242445 3.559114 4.831458 11.546916 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550357 5.200612 5.515586 13.995641 4.713463 42 H 6.480330 3.238616 2.156081 13.286130 3.897749 43 H 3.361928 7.264604 8.658297 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245137 9.945263 5.638850 7.038428 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812766 11.704391 3.497487 8.886342 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842314 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932429 5.641404 7.049971 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687633 8.310160 6.611695 4.721863 27 C 5.227046 6.045789 7.131984 5.283654 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325669 8.410758 6.556570 5.515998 30 C 7.549329 8.154403 9.488154 7.656207 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692271 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629172 6.493658 41 H 5.621537 5.718176 3.426277 5.354415 7.007206 42 H 4.941370 2.866121 3.708869 6.203380 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752517 8.532578 6.954184 4.842847 46 H 4.582163 5.547609 6.332909 4.472198 3.733362 47 H 8.292694 8.715595 10.397209 8.667877 6.866072 48 H 7.060873 7.837433 8.700670 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125640 2.427381 0.000000 21 C 3.402132 4.127121 6.924965 4.114127 4.741282 22 C 6.649439 7.239774 1.376703 8.010788 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287644 9.147625 25 C 4.567218 4.128237 7.414606 5.156641 4.759712 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623515 2.482287 9.483033 8.981766 28 C 10.336041 10.121248 3.772444 11.691495 11.500143 29 C 9.523872 8.803103 3.759309 10.793022 10.149146 30 C 10.524804 9.993371 4.270600 11.838381 11.359646 31 C 11.873927 11.218384 5.693945 13.172071 12.572916 32 H 2.772134 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199340 4.726883 4.237146 5.201587 35 H 4.537994 3.777444 4.084469 5.554297 4.932958 36 H 3.347813 2.966998 5.334128 4.131391 3.813416 37 H 4.555318 4.597674 4.284893 5.519712 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883596 3.402243 1.083672 42 H 3.308062 4.620575 7.161967 3.951118 5.121112 43 H 7.562596 8.271626 2.221464 8.915799 9.539925 44 H 5.448551 4.657879 8.147882 5.913412 5.173083 45 H 9.206926 9.459391 2.733616 10.582657 10.810461 46 H 7.470060 6.706901 2.674743 8.704364 8.043641 47 H 11.248064 11.131792 4.647522 12.615403 12.512361 48 H 9.895629 8.926790 4.628929 11.105513 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028479 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218717 8.241947 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261155 27 C 8.382421 3.777856 9.803277 1.404065 8.287751 28 C 10.113043 4.392573 12.197017 2.426397 10.192284 29 C 9.577445 4.954255 11.044868 2.426744 9.312704 30 C 10.389893 5.209895 12.190082 2.806824 10.223380 31 C 11.663675 6.608817 13.463971 4.230181 11.362723 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772428 3.893303 34 H 2.650050 4.435211 5.188767 6.037581 4.135317 35 H 6.311294 4.899356 5.688815 4.866764 6.504446 36 H 5.949567 5.809697 4.298595 6.363691 6.447185 37 H 6.865292 4.714223 5.933427 5.295524 7.529824 38 H 3.739954 5.586808 5.063452 5.680928 3.226357 39 H 4.611130 7.203523 3.373345 7.386074 4.187606 40 H 4.581817 8.530246 2.162902 10.014639 5.867473 41 H 5.565294 9.384210 2.144957 9.807372 5.254101 42 H 1.081383 6.873565 4.810225 8.374183 3.149091 43 H 7.545236 1.080707 9.798917 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849563 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474743 46 H 7.864541 4.051346 8.925980 2.148186 7.686442 47 H 10.907903 5.048940 13.172288 3.409714 11.036778 48 H 10.014490 5.899607 11.226348 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236946 6.895097 6.474609 7.219551 34 H 6.980627 6.633670 8.245471 7.953392 8.685364 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673954 37 H 6.527719 5.374633 7.590560 6.620332 7.638499 38 H 6.927983 5.495884 7.831754 6.592443 7.692279 39 H 8.742114 7.057007 9.650032 8.146789 9.392435 40 H 11.161095 10.312260 12.409099 11.648397 12.641515 41 H 11.164507 9.507717 12.112987 10.597562 11.862544 42 H 9.276508 8.867811 10.477179 10.116245 10.869272 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764433 10.700655 9.687605 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061427 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550904 4.311897 4.500805 4.652687 3.455697 40 H 14.000616 4.536959 6.138541 4.707788 6.437474 41 H 13.013027 5.810846 6.567360 6.204316 5.485130 42 H 12.187014 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822037 6.887345 6.744360 46 H 4.593725 5.575011 4.866901 6.222508 3.671442 47 H 2.674472 8.946558 7.720714 9.031954 8.214240 48 H 2.673213 8.048979 7.046033 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119273 4.649125 2.380489 0.000000 40 H 4.944867 6.183329 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559568 8.254976 9.369629 44 H 7.140045 8.291946 3.748265 4.555939 6.652984 45 H 8.034730 6.818874 7.355846 9.205081 11.167741 46 H 5.409717 4.672022 4.714835 6.089722 9.581677 47 H 9.745074 8.545818 8.813010 10.686414 13.296512 48 H 7.740584 6.970199 6.780476 8.170894 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522587 0.000000 44 H 5.465123 4.165545 9.284429 0.000000 45 H 11.571693 9.171285 2.215356 10.154923 0.000000 46 H 8.520427 8.398579 4.799545 8.139920 4.297837 47 H 13.147964 11.231703 4.669500 11.549594 2.454409 48 H 10.575676 10.629215 6.335631 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978320081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 621. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 -0.000004126 -0.000001991 2 9 -0.000000123 -0.000003074 -0.000001666 3 9 0.000000354 0.000001973 -0.000002399 4 8 0.000000091 0.000001790 0.000000730 5 7 -0.000000214 -0.000001602 0.000003134 6 7 -0.000000112 -0.000000269 -0.000001217 7 7 -0.000000197 0.000000119 0.000004435 8 7 -0.000000311 -0.000001525 0.000004961 9 7 0.000000144 0.000003299 0.000002444 10 6 0.000000019 0.000000032 -0.000000289 11 6 0.000000028 -0.000000474 -0.000002370 12 6 -0.000000225 -0.000001810 0.000001282 13 6 0.000000250 0.000000598 -0.000000998 14 6 0.000000290 0.000001504 -0.000003790 15 6 0.000000097 -0.000001347 -0.000001976 16 6 -0.000000094 -0.000000926 -0.000002068 17 6 0.000000183 0.000002589 -0.000000568 18 6 -0.000000318 -0.000001548 -0.000000844 19 6 -0.000000152 -0.000000583 -0.000002327 20 6 0.000000333 0.000003091 -0.000000982 21 6 -0.000000288 -0.000002672 0.000003404 22 6 -0.000000282 -0.000003694 -0.000001109 23 6 0.000000263 0.000001542 -0.000001986 24 6 -0.000000086 -0.000000504 -0.000000247 25 6 -0.000000352 0.000000132 0.000005561 26 6 0.000000103 -0.000001684 0.000000362 27 6 0.000000191 0.000001751 -0.000000074 28 6 0.000000001 -0.000000699 0.000000535 29 6 0.000000466 0.000002746 0.000000951 30 6 0.000000135 0.000001484 0.000001238 31 6 -0.000000085 0.000002419 0.000001960 32 1 -0.000000029 -0.000001756 -0.000003190 33 1 -0.000000269 -0.000001989 0.000001978 34 1 -0.000000329 -0.000003384 0.000000530 35 1 0.000000362 0.000002732 -0.000002982 36 1 0.000000360 0.000002100 -0.000004202 37 1 0.000000309 0.000001053 -0.000005295 38 1 0.000000092 0.000001910 0.000002152 39 1 0.000000349 0.000003841 0.000000074 40 1 -0.000000031 -0.000001812 -0.000002875 41 1 0.000000481 0.000004721 -0.000000848 42 1 -0.000000484 -0.000004059 0.000002648 43 1 -0.000000403 -0.000004982 -0.000001055 44 1 -0.000000148 0.000001202 0.000006786 45 1 -0.000000357 -0.000003470 0.000000109 46 1 0.000000225 0.000002665 -0.000000167 47 1 -0.000000289 -0.000001735 0.000001218 48 1 0.000000329 0.000004431 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000055 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 Trust test= 0.00D+00 RLast= 5.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00238 0.00310 0.00489 0.00538 Eigenvalues --- 0.00728 0.00992 0.01327 0.01394 0.01545 Eigenvalues --- 0.01633 0.01806 0.01920 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02276 0.02344 Eigenvalues --- 0.02423 0.02466 0.02812 0.02987 0.03887 Eigenvalues --- 0.04434 0.04955 0.05160 0.05441 0.05628 Eigenvalues --- 0.05666 0.05787 0.05974 0.06583 0.06873 Eigenvalues --- 0.07750 0.07845 0.08394 0.09250 0.12724 Eigenvalues --- 0.14495 0.15295 0.15750 0.15984 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16013 Eigenvalues --- 0.16023 0.16060 0.16127 0.16372 0.17366 Eigenvalues --- 0.17810 0.19003 0.19490 0.21004 0.21994 Eigenvalues --- 0.22457 0.22827 0.23180 0.23552 0.23847 Eigenvalues --- 0.24053 0.24519 0.24594 0.24888 0.24979 Eigenvalues --- 0.25066 0.25471 0.25969 0.26257 0.27027 Eigenvalues --- 0.27416 0.28390 0.29297 0.30233 0.31314 Eigenvalues --- 0.32206 0.33097 0.33569 0.33641 0.34350 Eigenvalues --- 0.34494 0.34571 0.34637 0.34866 0.35240 Eigenvalues --- 0.35358 0.35376 0.35402 0.35529 0.35592 Eigenvalues --- 0.35623 0.35709 0.35904 0.35991 0.36409 Eigenvalues --- 0.36783 0.40975 0.41601 0.42107 0.42316 Eigenvalues --- 0.42751 0.43353 0.45139 0.45321 0.45965 Eigenvalues --- 0.46353 0.46697 0.47050 0.47312 0.47463 Eigenvalues --- 0.47989 0.48367 0.49159 0.49970 0.51132 Eigenvalues --- 0.52239 0.53062 0.54618 0.55137 0.59085 Eigenvalues --- 0.62767 0.64521 1.22124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.94990259D-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= 1.40920533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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-0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.753771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761942 -1.455996 2.590361 2 9 0 -3.561563 -1.046823 1.719226 3 9 0 -6.947956 -0.992621 -1.521409 4 8 0 -0.807807 0.398154 -1.194906 5 7 0 -2.256768 1.996807 0.866906 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030651 2.790692 -0.215336 8 7 0 -3.938276 3.410146 0.846289 9 7 0 8.794283 0.587409 -1.735578 10 6 0 -1.523848 -0.145813 -0.105963 11 6 0 -0.842235 -1.501017 0.250460 12 6 0 -1.428047 0.829450 1.089777 13 6 0 -2.985932 -0.386784 -0.484953 14 6 0 -0.760049 -2.410790 -0.970511 15 6 0 0.517353 -1.309154 0.857987 16 6 0 -3.939319 -0.824013 0.435018 17 6 0 -3.439396 -0.163292 -1.786868 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271887 -1.034817 0.121712 20 6 0 -4.766095 -0.362165 -2.155104 21 6 0 -3.399944 2.371776 1.469667 22 6 0 2.418165 -1.093334 2.365034 23 6 0 -5.660588 -0.795968 -1.188484 24 6 0 3.998430 -0.576513 0.455658 25 6 0 -3.068445 3.618055 -0.172501 26 6 0 5.138316 -0.426526 1.262539 27 6 0 4.131930 -0.414778 -0.932657 28 6 0 6.369649 -0.127731 0.707298 29 6 0 5.358911 -0.115985 -1.500383 30 6 0 6.490981 0.030036 -0.683444 31 6 0 7.755489 0.336296 -1.260651 32 1 0 -1.480910 -1.969990 1.007477 33 1 0 -0.388118 1.150031 1.199543 34 1 0 -1.755029 0.369027 2.022858 35 1 0 -0.120091 -1.965630 -1.733752 36 1 0 -1.752159 -2.572909 -1.399517 37 1 0 -0.343170 -3.381837 -0.694654 38 1 0 -1.067676 1.334298 -1.263725 39 1 0 -2.718102 0.171290 -2.524767 40 1 0 -5.976008 -1.369981 0.872866 41 1 0 -5.106228 -0.186497 -3.168906 42 1 0 -3.783545 1.870525 2.347726 43 1 0 3.092352 -1.056906 3.208878 44 1 0 -3.189159 4.403557 -0.905306 45 1 0 5.064206 -0.543949 2.339121 46 1 0 3.253683 -0.528117 -1.558719 47 1 0 7.242960 -0.014495 1.340705 48 1 0 5.450962 0.006057 -2.574485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.750080 4.687463 0.000000 4 O 4.497803 4.261842 6.304148 0.000000 5 N 4.899465 3.419447 6.053757 2.984335 0.000000 6 N 2.573566 5.382404 8.719629 3.123599 4.944877 7 N 5.805589 4.562098 6.340281 2.859920 1.361114 8 N 6.986643 4.557247 5.835112 4.799835 2.196684 9 N 9.349212 12.933418 15.822782 9.619162 11.440501 10 C 3.769824 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123829 6.377916 2.386864 3.823046 12 C 3.503008 2.910068 6.372412 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988471 4.116257 6.372196 2.818297 5.004316 15 C 1.755707 4.177093 7.841719 2.980825 4.315693 16 C 5.210256 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291457 9.970650 4.342715 5.732535 19 C 6.532895 2.340386 2.347516 4.869795 4.340161 20 C 7.367164 4.114619 2.357872 4.143442 4.581923 21 C 5.764467 3.431503 5.731849 4.208837 1.345650 22 C 1.710372 6.014680 10.140947 5.030368 5.800720 23 C 7.480922 3.594943 1.344183 4.997544 4.859034 24 C 3.975589 7.679277 11.131276 5.174385 6.776327 25 C 6.931902 5.057952 6.174828 4.064919 2.089888 26 C 4.687811 8.733912 12.415667 6.486564 7.792069 27 C 4.985240 8.162218 11.110554 5.013047 7.061844 28 C 6.062722 10.024854 13.530475 7.443844 8.885618 29 C 6.297772 9.529280 12.338067 6.195649 8.250243 30 C 6.763726 10.391635 13.503815 7.325941 9.099170 31 C 8.182439 11.784241 14.765680 8.563772 10.369623 32 H 2.792865 2.384940 6.102385 3.303280 4.044402 33 H 3.169919 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432916 3.354413 2.058552 35 H 4.442484 4.960946 6.900114 2.520075 5.199011 36 H 4.846372 3.915283 5.432170 3.124240 5.125778 37 H 3.965029 4.651576 7.072134 3.841155 5.918626 38 H 5.097766 4.559299 6.329190 0.973979 2.528329 39 H 6.397132 4.495186 4.500342 2.338637 3.879277 40 H 6.953931 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401298 42 H 5.637913 2.992525 5.760322 4.855218 2.130686 43 H 2.443901 6.818633 11.098988 6.059848 6.589620 44 H 7.884495 6.060817 6.605065 4.668829 3.130901 45 H 4.405046 8.662623 12.625254 6.917908 7.887936 46 H 4.927941 7.580340 10.212277 4.181632 6.528704 47 H 6.755973 10.860327 14.509670 8.450708 9.721865 48 H 7.127422 10.038431 12.483568 6.420994 8.672679 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620515 11.150999 13.294809 0.000000 10 C 3.259543 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661309 2.431650 3.608397 10.608357 1.545998 13 C 4.680497 3.328904 4.134712 11.886403 1.529507 14 C 2.976526 5.407415 6.876423 10.042897 2.541841 15 C 1.301384 4.945006 6.490344 8.878688 2.539500 16 C 5.548838 4.139090 4.254086 12.994161 2.566539 17 C 5.484102 3.630467 4.466750 12.256798 2.548544 18 C 1.377974 6.117375 7.906022 6.863425 4.428345 19 C 6.873090 5.025309 4.696938 14.280696 3.858752 20 C 6.819283 4.602810 4.891215 13.600057 3.841609 21 C 6.177043 2.211264 1.325373 12.734078 3.512919 22 C 2.318871 6.444837 7.936766 7.764973 4.747956 23 C 7.395704 5.194957 4.979764 14.531219 4.325179 24 C 2.452685 6.938164 8.890295 5.399669 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069019 26 C 3.742656 7.995542 9.862953 4.835583 6.807056 27 C 2.837453 6.983337 9.106203 4.835969 5.722201 28 C 4.879075 8.940553 10.899046 3.515384 7.935301 29 C 4.221949 8.043988 10.216563 3.514522 7.022653 30 C 5.079089 8.969869 11.069536 2.592846 8.037529 31 C 6.469239 10.143238 12.273219 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137572 33 H 3.112236 2.718744 4.223332 9.656499 2.161814 34 H 4.066580 3.309070 3.924193 11.200961 2.202359 35 H 2.752059 5.345879 7.080545 9.272760 2.816374 36 H 4.023630 5.499823 6.754236 11.014898 2.759747 37 H 3.183570 6.416965 7.837750 10.016560 3.494626 38 H 3.848402 2.036546 4.123306 9.901450 1.933710 39 H 5.242438 3.559118 4.831463 11.546904 2.716139 40 H 7.614855 5.836199 5.196410 15.126032 4.720003 41 H 7.550351 5.200616 5.515591 13.995627 4.713463 42 H 6.480334 3.238616 2.156081 13.286140 3.897748 43 H 3.361928 7.264600 8.658298 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603778 4.910090 45 H 4.100911 8.245125 9.945256 5.638849 7.038423 46 H 2.461048 6.383053 8.545072 5.654548 5.008139 47 H 5.844814 9.812757 11.704387 3.497486 8.886339 48 H 4.853834 8.324320 10.556861 3.495645 7.400313 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527055 0.000000 14 C 1.524865 3.897456 3.047446 0.000000 15 C 1.501460 2.900333 3.863581 2.487722 0.000000 16 C 3.175583 3.077197 1.395157 3.821143 4.502910 17 C 3.561665 3.647759 1.396625 3.591182 4.895316 18 C 3.667856 4.465132 5.896800 4.266640 2.218643 19 C 4.455977 4.380383 2.452260 4.841791 5.842317 20 C 4.741350 4.805389 2.441104 4.652798 6.155512 21 C 4.798631 2.532087 3.406112 5.983014 5.410047 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164343 6.528274 24 C 4.932429 5.641409 7.049969 5.295437 3.580018 25 C 5.598197 3.472833 4.017856 6.504806 6.180392 26 C 6.160018 6.687633 8.310157 6.611696 4.721863 27 C 5.227046 6.045799 7.131983 5.283650 4.131765 28 C 7.355671 7.865529 9.434801 7.672027 5.972255 29 C 6.590749 7.325678 8.410757 6.556566 5.515998 30 C 7.549328 8.154408 9.488151 7.656205 6.312976 31 C 8.920764 9.492367 10.793640 8.952377 7.719245 32 H 1.095862 2.801148 2.645559 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186516 2.642750 34 H 2.733432 1.090664 2.894044 4.204477 3.055640 35 H 2.162049 4.182766 3.502185 1.090986 2.748528 36 H 2.167796 4.228200 2.671660 1.092983 3.441524 37 H 2.163282 4.700648 3.999814 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741900 39 H 3.743978 3.893885 2.131671 3.593998 4.909471 40 H 5.173024 5.056530 3.427959 5.629169 6.493663 41 H 5.621536 5.718177 3.426277 5.354409 7.007203 42 H 4.941369 2.866120 3.708868 6.203377 5.552243 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234650 7.034380 45 H 6.337550 6.752513 8.532574 6.954187 4.842848 46 H 4.582163 5.547623 6.332910 4.472192 3.733362 47 H 8.292694 8.715594 10.397205 8.667878 6.866073 48 H 7.060872 7.837445 8.700669 6.854964 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656554 6.785488 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757824 1.391143 8.125636 2.427380 0.000000 21 C 3.402130 4.127123 6.924968 4.114126 4.741284 22 C 6.649444 7.239771 1.376703 8.010794 8.519381 23 C 2.366286 2.385798 8.641046 1.387354 1.386599 24 C 7.941634 7.779520 1.463879 9.287645 9.147619 25 C 4.567217 4.128241 7.414607 5.156640 4.759715 26 C 9.123938 9.107432 2.503359 10.490178 10.477680 27 C 8.196529 7.623510 2.482287 9.483034 8.981759 28 C 10.336042 10.121240 3.772445 11.691496 11.500135 29 C 9.523873 8.803097 3.759310 10.793021 10.149138 30 C 10.524805 9.993363 4.270600 11.838380 11.359637 31 C 11.873927 11.218375 5.693944 13.172069 12.572905 32 H 2.772138 3.861112 4.307455 4.003828 4.835231 33 H 4.134293 4.466964 3.699607 5.457700 5.719010 34 H 2.952237 4.199342 4.726888 4.237149 5.201589 35 H 4.537991 3.777437 4.084468 5.554292 4.932949 36 H 3.347809 2.966996 5.334127 4.131386 3.813412 37 H 4.555317 4.597671 4.284892 5.519711 5.551000 38 H 3.973710 2.853334 4.934911 5.020711 4.165435 39 H 3.352958 1.084760 6.559271 3.870447 2.148371 40 H 2.153576 3.868421 8.680636 1.082753 3.412944 41 H 3.841403 2.165386 8.883590 3.402243 1.083672 42 H 3.308059 4.620576 7.161972 3.951116 5.121113 43 H 7.562602 8.271624 2.221464 8.915806 9.539925 44 H 5.448550 4.657884 8.147881 5.913412 5.173088 45 H 9.206928 9.459384 2.733616 10.582660 10.810455 46 H 7.470063 6.706897 2.674743 8.704364 8.043635 47 H 11.248065 11.131783 4.647523 12.615404 12.512353 48 H 9.895630 8.926784 4.628929 11.105511 10.232288 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712842 8.830751 0.000000 24 C 8.028484 2.531810 9.800408 0.000000 25 C 2.088018 7.664148 5.218719 8.241948 0.000000 26 C 8.987507 3.009876 11.079726 1.404597 9.261150 27 C 8.382433 3.777857 9.803273 1.404065 8.287761 28 C 10.113045 4.392574 12.197013 2.426398 10.192280 29 C 9.577457 4.954255 11.044863 2.426744 9.312715 30 C 10.389900 5.209895 12.190076 2.806824 10.223384 31 C 11.663683 6.608817 13.463964 4.230180 11.362727 32 H 4.769407 4.220695 4.865211 5.680621 5.927804 33 H 3.261399 3.777073 6.106433 4.772434 3.893302 34 H 2.650050 4.435215 5.188769 6.037587 4.135317 35 H 6.311293 4.899356 5.688807 4.866763 6.504448 36 H 5.949565 5.809698 4.298589 6.363690 6.447187 37 H 6.865290 4.714223 5.933424 5.295522 7.529825 38 H 3.739955 5.586804 5.063451 5.680925 3.226359 39 H 4.611133 7.203518 3.373345 7.386064 4.187612 40 H 4.581814 8.530254 2.162902 10.014643 5.867471 41 H 5.565297 9.384207 2.144957 9.807364 5.254106 42 H 1.081383 6.873570 4.810225 8.374190 3.149091 43 H 7.545239 1.080707 9.798921 2.938023 8.440641 44 H 3.132581 8.506058 5.763958 8.849563 1.081013 45 H 8.994401 2.702597 11.292862 2.164341 9.474732 46 H 7.864557 4.051346 8.925976 2.148186 7.686459 47 H 10.907902 5.048940 13.172284 3.409714 11.036770 48 H 10.014506 5.899607 11.226343 3.410425 9.560144 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404911 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801580 6.138956 8.069405 7.517302 8.391088 33 H 5.747257 5.236959 6.895099 6.474622 7.219559 34 H 6.980630 6.633680 8.245475 7.953402 8.685371 35 H 6.244793 4.596366 7.173097 5.787496 6.985134 36 H 7.692343 6.284743 8.739641 7.524225 8.673951 37 H 6.527721 5.374626 7.590560 6.620325 7.638495 38 H 6.927975 5.495887 7.831747 6.592446 7.692276 39 H 8.742103 7.056999 9.650020 8.146780 9.392424 40 H 11.161099 10.312262 12.409103 11.648398 12.641517 41 H 11.164497 9.507707 12.112975 10.597550 11.862532 42 H 9.276512 8.867822 10.477184 10.116257 10.869281 43 H 2.893369 4.318028 4.226339 5.310344 5.280368 44 H 9.867933 8.764442 10.700648 9.687615 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146021 3.873876 1.084758 3.410531 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545938 3.311436 0.000000 34 H 10.061434 2.564594 1.776587 0.000000 35 H 8.218725 3.060422 4.287587 4.715482 0.000000 36 H 9.943748 2.496138 4.740886 4.513053 1.773174 37 H 8.929341 2.486969 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493685 3.465309 39 H 10.550892 4.311898 4.500805 4.652688 3.455690 40 H 14.000617 4.536963 6.138542 4.707790 6.437469 41 H 13.013013 5.810848 6.567361 6.204318 5.485120 42 H 12.187024 4.674179 3.656004 2.544585 6.692940 43 H 6.607764 5.156997 4.584939 5.190090 5.964492 44 H 11.681361 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829745 5.822031 6.887345 6.744362 46 H 4.593724 5.575010 4.866920 6.222521 3.671435 47 H 2.674471 8.946559 7.720712 9.031957 8.214240 48 H 2.673212 8.048978 7.046050 8.555327 5.969171 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969033 4.805276 0.000000 39 H 3.119272 4.649121 2.380488 0.000000 40 H 4.944862 6.183328 5.997489 4.953117 0.000000 41 H 4.480567 6.246507 4.717249 2.499215 4.300357 42 H 6.157310 6.977074 4.550392 5.269133 4.181267 43 H 6.856009 5.696111 6.559563 8.254970 9.369638 44 H 7.140048 8.291948 3.748267 4.555945 6.652982 45 H 8.034733 6.818879 7.355834 9.205069 11.167746 46 H 5.409712 4.672010 4.714844 6.089716 9.581677 47 H 9.745074 8.545820 8.813000 10.686401 13.296516 48 H 7.740579 6.970190 6.780483 8.170886 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423554 7.522593 0.000000 44 H 5.465129 4.165545 9.284426 0.000000 45 H 11.571685 9.171285 2.215358 10.154909 0.000000 46 H 8.520419 8.398594 4.799545 8.139937 4.297837 47 H 13.147952 11.231706 4.669501 11.549583 2.454409 48 H 10.575664 10.629229 6.335631 9.837472 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935733 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977422416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3343 2804. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000330 -0.000004152 -0.000002065 2 9 -0.000000214 -0.000002996 -0.000002191 3 9 0.000000221 0.000001959 -0.000002455 4 8 0.000000167 0.000001881 0.000000675 5 7 -0.000000367 -0.000001508 0.000002968 6 7 0.000000137 -0.000000236 -0.000001181 7 7 -0.000000053 0.000000242 0.000004236 8 7 -0.000000393 -0.000001743 0.000005107 9 7 0.000000265 0.000003324 0.000002381 10 6 0.000000011 0.000000031 -0.000000267 11 6 0.000000052 -0.000000492 -0.000002342 12 6 -0.000000233 -0.000001914 0.000001291 13 6 0.000000001 0.000000531 -0.000000732 14 6 0.000000279 0.000001452 -0.000003794 15 6 -0.000000146 -0.000001379 -0.000001769 16 6 -0.000000015 -0.000000998 -0.000001616 17 6 0.000000306 0.000002635 -0.000000615 18 6 0.000000076 -0.000001478 -0.000000869 19 6 0.000000171 -0.000000555 -0.000002173 20 6 0.000000314 0.000003136 -0.000001179 21 6 -0.000000413 -0.000002572 0.000003603 22 6 -0.000000274 -0.000003646 -0.000001321 23 6 0.000000178 0.000001493 -0.000001886 24 6 0.000000005 -0.000000512 -0.000000087 25 6 -0.000000124 -0.000000039 0.000005582 26 6 -0.000000373 -0.000001760 0.000000185 27 6 0.000000112 0.000001700 0.000000260 28 6 -0.000000201 -0.000000809 0.000001173 29 6 0.000000032 0.000002693 0.000000669 30 6 0.000000065 0.000001477 0.000001133 31 6 0.000000327 0.000002531 0.000001782 32 1 -0.000000043 -0.000001734 -0.000003205 33 1 -0.000000260 -0.000001960 0.000001959 34 1 -0.000000338 -0.000003398 0.000000502 35 1 0.000000373 0.000002747 -0.000002996 36 1 0.000000357 0.000002094 -0.000004203 37 1 0.000000308 0.000001066 -0.000005294 38 1 0.000000094 0.000001934 0.000002183 39 1 0.000000350 0.000003840 0.000000039 40 1 -0.000000045 -0.000001812 -0.000002897 41 1 0.000000459 0.000004729 -0.000000890 42 1 -0.000000476 -0.000004006 0.000002618 43 1 -0.000000412 -0.000004978 -0.000001078 44 1 -0.000000158 0.000001221 0.000006759 45 1 -0.000000309 -0.000003461 0.000000004 46 1 0.000000273 0.000002683 -0.000000195 47 1 -0.000000146 -0.000001712 0.000001241 48 1 0.000000386 0.000004453 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000046 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -6.37D-12 DEPred=-1.75D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00312 0.00488 0.00541 Eigenvalues --- 0.00727 0.00991 0.01329 0.01394 0.01544 Eigenvalues --- 0.01635 0.01806 0.01920 0.02031 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02276 0.02342 Eigenvalues --- 0.02423 0.02466 0.02810 0.02988 0.03898 Eigenvalues --- 0.04453 0.04955 0.05156 0.05443 0.05628 Eigenvalues --- 0.05666 0.05794 0.05975 0.06582 0.06877 Eigenvalues --- 0.07748 0.07853 0.08397 0.09250 0.12724 Eigenvalues --- 0.14495 0.15289 0.15755 0.15984 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16023 0.16060 0.16128 0.16371 0.17372 Eigenvalues --- 0.17788 0.19009 0.19463 0.21029 0.21993 Eigenvalues --- 0.22459 0.22831 0.23181 0.23554 0.23855 Eigenvalues --- 0.24054 0.24523 0.24591 0.24893 0.24979 Eigenvalues --- 0.25076 0.25478 0.25978 0.26273 0.27044 Eigenvalues --- 0.27394 0.28391 0.29337 0.30252 0.31319 Eigenvalues --- 0.32208 0.33102 0.33556 0.33651 0.34351 Eigenvalues --- 0.34495 0.34570 0.34635 0.34866 0.35240 Eigenvalues --- 0.35357 0.35377 0.35404 0.35529 0.35593 Eigenvalues --- 0.35621 0.35703 0.35905 0.35991 0.36353 Eigenvalues --- 0.36820 0.40945 0.41572 0.42258 0.42386 Eigenvalues --- 0.42626 0.43327 0.45168 0.45323 0.45970 Eigenvalues --- 0.46374 0.46697 0.47031 0.47318 0.47454 Eigenvalues --- 0.47984 0.48377 0.49149 0.49979 0.51132 Eigenvalues --- 0.52321 0.53062 0.54607 0.55145 0.59088 Eigenvalues --- 0.62745 0.64344 1.22089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.59241813D-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= 1.42169633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 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0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.738349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561555 -1.046825 1.719228 3 9 0 -6.947962 -0.992623 -1.521393 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256766 1.996808 0.866898 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790689 -0.215348 8 7 0 -3.938273 3.410149 0.846282 9 7 0 8.794285 0.587414 -1.735569 10 6 0 -1.523848 -0.145813 -0.105968 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829452 1.089770 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309153 0.857984 16 6 0 -3.939317 -0.824014 0.435022 17 6 0 -3.439403 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034819 0.121721 20 6 0 -4.766103 -0.362167 -2.155097 21 6 0 -3.399939 2.371781 1.469662 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660592 -0.795970 -1.188473 24 6 0 3.998431 -0.576513 0.455660 25 6 0 -3.068445 3.618054 -0.172511 26 6 0 5.138317 -0.426539 1.262541 27 6 0 4.131930 -0.414764 -0.932654 28 6 0 6.369651 -0.127743 0.707303 29 6 0 5.358910 -0.115970 -1.500377 30 6 0 6.490982 0.030038 -0.683438 31 6 0 7.755491 0.336300 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388115 1.150033 1.199533 34 1 0 -1.755026 0.369031 2.022853 35 1 0 -0.120089 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399521 37 1 0 -0.343169 -3.381837 -0.694656 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718112 0.171289 -2.524768 40 1 0 -5.976003 -1.369984 0.872878 41 1 0 -5.106241 -0.186498 -3.168897 42 1 0 -3.783537 1.870534 2.347725 43 1 0 3.092350 -1.056910 3.208878 44 1 0 -3.189161 4.403553 -0.905320 45 1 0 5.064208 -0.543974 2.339123 46 1 0 3.253682 -0.528093 -1.558716 47 1 0 7.242963 -0.014517 1.340710 48 1 0 5.450961 0.006082 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419451 6.053755 2.984333 0.000000 6 N 2.573566 5.382397 8.719631 3.123603 4.944875 7 N 5.805594 4.562101 6.340280 2.859918 1.361114 8 N 6.986644 4.557254 5.835110 4.799834 2.196684 9 N 9.349212 12.933412 15.822791 9.619167 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372410 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116255 6.372201 2.818296 5.004316 15 C 1.755707 4.177085 7.841718 2.980829 4.315692 16 C 5.210249 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620377 18 C 2.543067 6.291449 9.970652 4.342721 5.732534 19 C 6.532888 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143443 4.581920 21 C 5.764468 3.431511 5.731849 4.208837 1.345650 22 C 1.710372 6.014670 10.140944 5.030375 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679269 11.131280 5.174390 6.776325 25 C 6.931905 5.057957 6.174826 4.064917 2.089888 26 C 4.687810 8.733905 12.415670 6.486573 7.792073 27 C 4.985240 8.162211 11.110559 5.013047 7.061834 28 C 6.062721 10.024847 13.530480 7.443853 8.885620 29 C 6.297772 9.529273 12.338074 6.195649 8.250233 30 C 6.763725 10.391628 13.503822 7.325946 9.099166 31 C 8.182439 11.784235 14.765688 8.563777 10.369619 32 H 2.792864 2.384934 6.102381 3.303280 4.044404 33 H 3.169925 3.894481 7.417951 2.544572 2.078348 34 H 3.160366 2.315250 6.432912 3.354413 2.058552 35 H 4.442484 4.960946 6.900122 2.520075 5.199010 36 H 4.846371 3.915284 5.432176 3.124237 5.125778 37 H 3.965027 4.651573 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528327 39 H 6.397136 4.495186 4.500342 2.338639 3.879273 40 H 6.953921 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766019 5.401295 42 H 5.637912 2.992535 5.760323 4.855219 2.130686 43 H 2.443901 6.818622 11.098984 6.059855 6.589621 44 H 7.884499 6.060821 6.605063 4.668826 3.130900 45 H 4.405045 8.662616 12.625256 6.917920 7.887945 46 H 4.927941 7.580333 10.212282 4.181626 6.528688 47 H 6.755972 10.860320 14.509675 8.450719 9.721871 48 H 7.127422 10.038425 12.483576 6.420991 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269319 0.000000 9 N 7.620515 11.150998 13.294804 0.000000 10 C 3.259543 2.981922 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680499 3.328903 4.134711 11.886407 1.529507 14 C 2.976527 5.407412 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484107 3.630463 4.466746 12.256807 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428346 19 C 6.873089 5.025309 4.696941 14.280698 3.858752 20 C 6.819288 4.602806 4.891211 13.600068 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512920 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531227 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567449 25 C 6.593929 1.327924 1.355642 12.343107 4.069017 26 C 3.742656 7.995550 9.862957 4.835584 6.807060 27 C 2.837452 6.983328 9.106192 4.835969 5.722199 28 C 4.879075 8.940560 10.899049 3.515384 7.935304 29 C 4.221949 8.043979 10.216552 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345876 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848404 2.036543 4.123304 9.901454 1.933710 39 H 5.242446 3.559113 4.831457 11.546917 2.716140 40 H 7.614852 5.836201 5.196414 15.126032 4.720002 41 H 7.550358 5.200611 5.515586 13.995642 4.713463 42 H 6.480331 3.238616 2.156081 13.286132 3.897750 43 H 3.361928 7.264605 8.658298 7.724210 5.755657 44 H 7.321724 2.102269 2.148518 12.603778 4.910088 45 H 4.100910 8.245140 9.945266 5.638850 7.038429 46 H 2.461048 6.383035 8.545055 5.654549 5.008134 47 H 5.844814 9.812769 11.704394 3.497487 8.886343 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502906 17 C 3.561667 3.647758 1.396625 3.591187 4.895319 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652803 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045790 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434805 7.672026 5.972255 29 C 6.590749 7.325670 8.410758 6.556570 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492363 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055638 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692271 3.769123 3.741902 39 H 3.743981 3.893884 2.131671 3.594003 4.909476 40 H 5.173022 5.056529 3.427959 5.629171 6.493658 41 H 5.621538 5.718176 3.426277 5.354415 7.007206 42 H 4.941371 2.866121 3.708870 6.203381 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337549 6.752520 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332909 4.472199 3.733362 47 H 8.292694 8.715597 10.397210 8.667876 6.866072 48 H 7.060873 7.837434 8.700670 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127121 6.924966 4.114129 4.741282 22 C 6.649439 7.239774 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567219 4.128236 7.414607 5.156642 4.759711 26 C 9.123937 9.107440 2.503358 10.490177 10.477688 27 C 8.196527 7.623516 2.482287 9.483033 8.981766 28 C 10.336041 10.121249 3.772444 11.691496 11.500144 29 C 9.523872 8.803104 3.759309 10.793022 10.149147 30 C 10.524804 9.993372 4.270600 11.838381 11.359647 31 C 11.873927 11.218385 5.693945 13.172071 12.572916 32 H 2.772134 3.861111 4.307454 4.003823 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199339 4.726884 4.237146 5.201587 35 H 4.537993 3.777444 4.084469 5.554297 4.932958 36 H 3.347812 2.966999 5.334128 4.131390 3.813417 37 H 4.555317 4.597675 4.284892 5.519712 5.551004 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559280 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883597 3.402243 1.083672 42 H 3.308065 4.620576 7.161968 3.951121 5.121112 43 H 7.562596 8.271627 2.221464 8.915799 9.539926 44 H 5.448552 4.657878 8.147883 5.913413 5.173082 45 H 9.206926 9.459392 2.733616 10.582658 10.810462 46 H 7.470060 6.706901 2.674743 8.704364 8.043641 47 H 11.248065 11.131793 4.647522 12.615404 12.512363 48 H 9.895629 8.926791 4.628929 11.105513 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800411 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079729 1.404596 9.261158 27 C 8.382422 3.777856 9.803277 1.404065 8.287752 28 C 10.113045 4.392573 12.197018 2.426397 10.192287 29 C 9.577446 4.954255 11.044868 2.426744 9.312705 30 C 10.389895 5.209895 12.190082 2.806824 10.223382 31 C 11.663677 6.608817 13.463971 4.230180 11.362725 32 H 4.769409 4.220695 4.865207 5.680620 5.927804 33 H 3.261398 3.777075 6.106432 4.772430 3.893302 34 H 2.650050 4.435213 5.188766 6.037583 4.135317 35 H 6.311294 4.899356 5.688814 4.866764 6.504446 36 H 5.949567 5.809697 4.298595 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295523 7.529823 38 H 3.739954 5.586809 5.063453 5.680929 3.226357 39 H 4.611130 7.203524 3.373345 7.386075 4.187604 40 H 4.581818 8.530246 2.162902 10.014639 5.867475 41 H 5.565294 9.384211 2.144957 9.807373 5.254100 42 H 1.081383 6.873566 4.810226 8.374184 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440644 44 H 3.132581 8.506062 5.763956 8.849564 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474746 46 H 7.864541 4.051346 8.925980 2.148186 7.686441 47 H 10.907906 5.048939 13.172289 3.409714 11.036781 48 H 10.014491 5.899607 11.226349 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236947 6.895100 6.474611 7.219553 34 H 6.980629 6.633671 8.245473 7.953393 8.685365 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927985 5.495885 7.831756 6.592444 7.692280 39 H 8.742116 7.057008 9.650033 8.146790 9.392437 40 H 11.161095 10.312260 12.409100 11.648397 12.641515 41 H 11.164508 9.507717 12.112988 10.597562 11.862545 42 H 9.276510 8.867812 10.477181 10.116246 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867943 8.764433 10.700657 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550905 4.311898 4.500805 4.652686 3.455698 40 H 14.000616 4.536958 6.138541 4.707788 6.437473 41 H 13.013028 5.810846 6.567360 6.204315 5.485130 42 H 12.187016 4.674183 3.656003 2.544585 6.692943 43 H 6.607763 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887347 6.744359 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674472 8.946557 7.720717 9.031956 8.214240 48 H 2.673213 8.048979 7.046034 8.555316 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649126 2.380489 0.000000 40 H 4.944866 6.183328 5.997490 4.953117 0.000000 41 H 4.480572 6.246512 4.717251 2.499215 4.300358 42 H 6.157316 6.977078 4.550391 5.269131 4.181272 43 H 6.856009 5.696109 6.559569 8.254977 9.369629 44 H 7.140045 8.291945 3.748264 4.555937 6.652985 45 H 8.034730 6.818872 7.355848 9.205082 11.167741 46 H 5.409718 4.672022 4.714834 6.089722 9.581676 47 H 9.745073 8.545816 8.813012 10.686415 13.296512 48 H 7.740584 6.970199 6.780477 8.170895 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423557 7.522588 0.000000 44 H 5.465122 4.165545 9.284431 0.000000 45 H 11.571694 9.171288 2.215356 10.154926 0.000000 46 H 8.520427 8.398580 4.799544 8.139919 4.297837 47 H 13.147965 11.231705 4.669499 11.549598 2.454409 48 H 10.575676 10.629215 6.335630 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977543082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000004119 -0.000002036 2 9 -0.000000273 -0.000002975 -0.000002196 3 9 0.000000282 0.000001970 -0.000002446 4 8 0.000000140 0.000001771 0.000000675 5 7 -0.000000100 -0.000001532 0.000003013 6 7 0.000000158 -0.000000209 -0.000001186 7 7 -0.000000356 0.000000251 0.000004404 8 7 -0.000000368 -0.000001553 0.000005110 9 7 0.000000375 0.000003359 0.000002339 10 6 0.000000072 0.000000057 -0.000000267 11 6 0.000000081 -0.000000502 -0.000002347 12 6 -0.000000177 -0.000001898 0.000001357 13 6 0.000000068 0.000000505 -0.000000819 14 6 0.000000304 0.000001482 -0.000003796 15 6 -0.000000159 -0.000001428 -0.000001805 16 6 -0.000000077 -0.000001050 -0.000001479 17 6 0.000000306 0.000002641 -0.000000644 18 6 0.000000079 -0.000001461 -0.000000938 19 6 0.000000146 -0.000000539 -0.000002261 20 6 0.000000279 0.000003125 -0.000001158 21 6 -0.000000491 -0.000002645 0.000003488 22 6 -0.000000270 -0.000003678 -0.000001345 23 6 0.000000181 0.000001488 -0.000001854 24 6 -0.000000003 -0.000000500 -0.000000101 25 6 -0.000000077 -0.000000006 0.000005426 26 6 -0.000000446 -0.000001783 0.000000083 27 6 0.000000122 0.000001709 0.000000400 28 6 -0.000000184 -0.000000811 0.000001177 29 6 0.000000040 0.000002705 0.000000651 30 6 0.000000194 0.000001509 0.000001095 31 6 0.000000027 0.000002442 0.000001916 32 1 -0.000000029 -0.000001738 -0.000003192 33 1 -0.000000247 -0.000001997 0.000001974 34 1 -0.000000336 -0.000003401 0.000000530 35 1 0.000000374 0.000002744 -0.000002996 36 1 0.000000340 0.000002105 -0.000004205 37 1 0.000000306 0.000001063 -0.000005291 38 1 0.000000069 0.000001947 0.000002153 39 1 0.000000381 0.000003862 0.000000035 40 1 -0.000000052 -0.000001808 -0.000002914 41 1 0.000000473 0.000004725 -0.000000867 42 1 -0.000000475 -0.000004072 0.000002632 43 1 -0.000000446 -0.000004985 -0.000001063 44 1 -0.000000177 0.000001241 0.000006779 45 1 -0.000000262 -0.000003433 -0.000000004 46 1 0.000000298 0.000002678 -0.000000215 47 1 -0.000000148 -0.000001702 0.000001208 48 1 0.000000405 0.000004445 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000043 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= 1.68D-11 DEPred=-1.74D-12 R=-9.68D+00 Trust test=-9.68D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00234 0.00312 0.00488 0.00543 Eigenvalues --- 0.00728 0.00992 0.01329 0.01393 0.01545 Eigenvalues --- 0.01633 0.01806 0.01921 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02276 0.02342 Eigenvalues --- 0.02424 0.02466 0.02813 0.02991 0.03894 Eigenvalues --- 0.04451 0.04956 0.05159 0.05443 0.05628 Eigenvalues --- 0.05666 0.05800 0.05976 0.06593 0.06873 Eigenvalues --- 0.07745 0.07855 0.08397 0.09248 0.12726 Eigenvalues --- 0.14495 0.15285 0.15738 0.15984 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16016 Eigenvalues --- 0.16023 0.16059 0.16127 0.16373 0.17377 Eigenvalues --- 0.17820 0.19015 0.19496 0.20991 0.21990 Eigenvalues --- 0.22462 0.22818 0.23179 0.23543 0.23858 Eigenvalues --- 0.24065 0.24533 0.24598 0.24889 0.24977 Eigenvalues --- 0.25075 0.25503 0.25975 0.26301 0.27022 Eigenvalues --- 0.27391 0.28399 0.29300 0.30242 0.31346 Eigenvalues --- 0.32215 0.33097 0.33553 0.33651 0.34353 Eigenvalues --- 0.34494 0.34570 0.34633 0.34866 0.35231 Eigenvalues --- 0.35359 0.35378 0.35404 0.35530 0.35598 Eigenvalues --- 0.35623 0.35706 0.35910 0.35992 0.36336 Eigenvalues --- 0.36818 0.40945 0.41524 0.42265 0.42430 Eigenvalues --- 0.42626 0.43352 0.45202 0.45345 0.45969 Eigenvalues --- 0.46361 0.46696 0.47014 0.47314 0.47459 Eigenvalues --- 0.48001 0.48365 0.49117 0.49975 0.51064 Eigenvalues --- 0.52335 0.53081 0.54587 0.55142 0.59132 Eigenvalues --- 0.62719 0.64335 1.22010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.27681100D-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= 1.41352300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.320866D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590358 2 9 0 -3.561557 -1.046822 1.719229 3 9 0 -6.947961 -0.992622 -1.521394 4 8 0 -0.807810 0.398150 -1.194914 5 7 0 -2.256764 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938271 3.410149 0.846285 9 7 0 8.794285 0.587415 -1.735569 10 6 0 -1.523848 -0.145814 -0.105967 11 6 0 -0.842235 -1.501018 0.250456 12 6 0 -1.428043 0.829451 1.089770 13 6 0 -2.985934 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970515 15 6 0 0.517353 -1.309155 0.857984 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121721 20 6 0 -4.766103 -0.362167 -2.155098 21 6 0 -3.399938 2.371780 1.469664 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660592 -0.795969 -1.188474 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068443 3.618055 -0.172509 26 6 0 5.138315 -0.426534 1.262541 27 6 0 4.131930 -0.414768 -0.932654 28 6 0 6.369649 -0.127738 0.707303 29 6 0 5.358911 -0.115974 -1.500378 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755490 0.336301 -1.260643 32 1 0 -1.480910 -1.969991 1.007472 33 1 0 -0.388114 1.150031 1.199534 34 1 0 -1.755024 0.369030 2.022853 35 1 0 -0.120090 -1.965631 -1.733756 36 1 0 -1.752158 -2.572909 -1.399522 37 1 0 -0.343170 -3.381838 -0.694658 38 1 0 -1.067679 1.334295 -1.263733 39 1 0 -2.718111 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872878 41 1 0 -5.106239 -0.186500 -3.168899 42 1 0 -3.783536 1.870532 2.347725 43 1 0 3.092350 -1.056910 3.208878 44 1 0 -3.189158 4.403556 -0.905316 45 1 0 5.064206 -0.543965 2.339123 46 1 0 3.253683 -0.528100 -1.558717 47 1 0 7.242961 -0.014509 1.340711 48 1 0 5.450962 0.006076 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261842 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123603 4.944874 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986643 4.557251 5.835112 4.799835 2.196684 9 N 9.349212 12.933414 15.822791 9.619167 11.440495 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910069 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372200 2.818295 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291451 9.970651 4.342720 5.732532 19 C 6.532888 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431508 5.731850 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800720 23 C 7.480917 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679271 11.131279 5.174390 6.776323 25 C 6.931904 5.057955 6.174828 4.064918 2.089888 26 C 4.687810 8.733905 12.415669 6.486571 7.792068 27 C 4.985240 8.162213 11.110559 5.013048 7.061835 28 C 6.062721 10.024847 13.530479 7.443851 8.885616 29 C 6.297772 9.529275 12.338073 6.195650 8.250234 30 C 6.763725 10.391630 13.503821 7.325945 9.099164 31 C 8.182439 11.784236 14.765687 8.563776 10.369618 32 H 2.792864 2.384938 6.102382 3.303280 4.044404 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160364 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900121 2.520074 5.199011 36 H 4.846371 3.915287 5.432175 3.124236 5.125779 37 H 3.965028 4.651576 7.072137 3.841153 5.918626 38 H 5.097771 4.559299 6.329190 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879275 40 H 6.953922 2.578818 2.611443 5.840572 5.016777 41 H 8.319627 5.198076 2.599239 4.766017 5.401297 42 H 5.637910 2.992531 5.760323 4.855219 2.130686 43 H 2.443901 6.818624 11.098984 6.059854 6.589619 44 H 7.884498 6.060819 6.605065 4.668828 3.130900 45 H 4.405045 8.662616 12.625254 6.917917 7.887939 46 H 4.927941 7.580336 10.212283 4.181629 6.528691 47 H 6.755972 10.860320 14.509674 8.450716 9.721866 48 H 7.127422 10.038427 12.483576 6.420993 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294802 0.000000 10 C 3.259543 2.981924 4.402397 10.471728 0.000000 11 C 2.489886 4.477506 5.836096 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545998 13 C 4.680499 3.328904 4.134713 11.886407 1.529507 14 C 2.976527 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139091 4.254089 12.994162 2.566539 17 C 5.484106 3.630466 4.466750 12.256806 2.548544 18 C 1.377974 6.117375 7.906019 6.863425 4.428345 19 C 6.873089 5.025309 4.696941 14.280699 3.858752 20 C 6.819287 4.602808 4.891214 13.600067 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512920 22 C 2.318871 6.444840 7.936765 7.764973 4.747956 23 C 7.395706 5.194957 4.979765 14.531226 4.325179 24 C 2.452685 6.938163 8.890291 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069019 26 C 3.742655 7.995545 9.862952 4.835584 6.807058 27 C 2.837452 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940555 10.899045 3.515385 7.935303 29 C 4.221949 8.043980 10.216553 3.514523 7.022651 30 C 5.079089 8.969867 11.069530 2.592847 8.037530 31 C 6.469239 10.143235 12.273212 1.169490 9.363323 32 H 3.324359 4.945865 5.916968 10.938201 2.137571 33 H 3.112230 2.718745 4.223332 9.656491 2.161814 34 H 4.066575 3.309070 3.924192 11.200953 2.202359 35 H 2.752061 5.345877 7.080546 9.272763 2.816375 36 H 4.023632 5.499820 6.754237 11.014901 2.759746 37 H 3.183572 6.416964 7.837751 10.016564 3.494626 38 H 3.848404 2.036545 4.123305 9.901454 1.933710 39 H 5.242444 3.559116 4.831461 11.546915 2.716139 40 H 7.614854 5.836200 5.196413 15.126032 4.720002 41 H 7.550357 5.200614 5.515590 13.995641 4.713463 42 H 6.480330 3.238616 2.156081 13.286130 3.897749 43 H 3.361927 7.264603 8.658296 7.724210 5.755655 44 H 7.321724 2.102269 2.148518 12.603776 4.910090 45 H 4.100910 8.245133 9.945259 5.638850 7.038426 46 H 2.461048 6.383039 8.545059 5.654549 5.008136 47 H 5.844814 9.812763 11.704387 3.497487 8.886341 48 H 4.853834 8.324308 10.556848 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821146 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841794 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641404 7.049971 5.295439 3.580018 25 C 5.598197 3.472833 4.017857 6.504805 6.180392 26 C 6.160018 6.687631 8.310159 6.611695 4.721862 27 C 5.227046 6.045790 7.131985 5.283654 4.131765 28 C 7.355670 7.865526 9.434803 7.672027 5.972255 29 C 6.590749 7.325670 8.410758 6.556569 5.515998 30 C 7.549329 8.154403 9.488154 7.656207 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493659 41 H 5.621537 5.718177 3.426278 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456021 4.813041 7.234649 7.034381 45 H 6.337549 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547611 6.332911 4.472197 3.733362 47 H 8.292694 8.715593 10.397208 8.667878 6.866072 48 H 7.060873 7.837435 8.700671 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127123 6.924965 4.114128 4.741283 22 C 6.649439 7.239773 1.376703 8.010789 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463878 9.287644 9.147624 25 C 4.567219 4.128240 7.414606 5.156642 4.759714 26 C 9.123936 9.107438 2.503357 10.490176 10.477685 27 C 8.196528 7.623515 2.482286 9.483034 8.981766 28 C 10.336041 10.121247 3.772444 11.691495 11.500142 29 C 9.523873 8.803103 3.759309 10.793022 10.149146 30 C 10.524804 9.993370 4.270600 11.838381 11.359646 31 C 11.873928 11.218383 5.693944 13.172071 12.572915 32 H 2.772135 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952236 4.199340 4.726883 4.237147 5.201588 35 H 4.537995 3.777443 4.084469 5.554297 4.932956 36 H 3.347814 2.966997 5.334128 4.131391 3.813415 37 H 4.555319 4.597673 4.284893 5.519713 5.551003 38 H 3.973710 2.853334 4.934915 5.020711 4.165435 39 H 3.352958 1.084760 6.559278 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308062 4.620576 7.161967 3.951119 5.121113 43 H 7.562596 8.271625 2.221464 8.915799 9.539925 44 H 5.448552 4.657882 8.147881 5.913413 5.173086 45 H 9.206925 9.459389 2.733615 10.582657 10.810459 46 H 7.470062 6.706901 2.674743 8.704365 8.043641 47 H 11.248064 11.131791 4.647522 12.615403 12.512360 48 H 9.895631 8.926791 4.628929 11.105514 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028479 2.531809 9.800410 0.000000 25 C 2.088018 7.664149 5.218719 8.241946 0.000000 26 C 8.987504 3.009874 11.079727 1.404596 9.261153 27 C 8.382422 3.777856 9.803277 1.404065 8.287753 28 C 10.113041 4.392572 12.197016 2.426397 10.192282 29 C 9.577447 4.954254 11.044868 2.426744 9.312706 30 C 10.389893 5.209895 12.190082 2.806824 10.223380 31 C 11.663675 6.608817 13.463971 4.230180 11.362723 32 H 4.769409 4.220694 4.865208 5.680620 5.927805 33 H 3.261399 3.777073 6.106433 4.772428 3.893303 34 H 2.650050 4.435211 5.188767 6.037581 4.135317 35 H 6.311294 4.899356 5.688814 4.866764 6.504447 36 H 5.949567 5.809697 4.298594 6.363691 6.447186 37 H 6.865292 4.714223 5.933427 5.295524 7.529825 38 H 3.739955 5.586809 5.063451 5.680929 3.226358 39 H 4.611132 7.203522 3.373346 7.386073 4.187609 40 H 4.581817 8.530247 2.162902 10.014640 5.867474 41 H 5.565296 9.384209 2.144957 9.807372 5.254104 42 H 1.081383 6.873565 4.810226 8.374183 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440642 44 H 3.132582 8.506060 5.763958 8.849562 1.081013 45 H 8.994401 2.702596 11.292862 2.164341 9.474739 46 H 7.864544 4.051345 8.925981 2.148186 7.686446 47 H 10.907901 5.048939 13.172287 3.409714 11.036775 48 H 10.014493 5.899607 11.226349 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747256 5.236947 6.895096 6.474610 7.219551 34 H 6.980625 6.633671 8.245470 7.953393 8.685364 35 H 6.244793 4.596370 7.173098 5.787499 6.985137 36 H 7.692342 6.284746 8.739642 7.524228 8.673954 37 H 6.527720 5.374632 7.590560 6.620331 7.638498 38 H 6.927983 5.495886 7.831754 6.592445 7.692280 39 H 8.742112 7.057006 9.650030 8.146789 9.392434 40 H 11.161095 10.312261 12.409100 11.648398 12.641516 41 H 11.164505 9.507716 12.112985 10.597561 11.862543 42 H 9.276506 8.867812 10.477177 10.116246 10.869272 43 H 2.893367 4.318027 4.226337 5.310343 5.280367 44 H 9.867937 8.764435 10.700652 9.687607 10.624593 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061427 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943751 2.496138 4.740885 4.513055 1.773174 37 H 8.929345 2.486968 4.912008 4.842232 1.770630 38 H 8.879432 4.030811 2.561922 3.493684 3.465308 39 H 10.550903 4.311897 4.500805 4.652687 3.455695 40 H 14.000617 4.536960 6.138541 4.707789 6.437474 41 H 13.013026 5.810846 6.567361 6.204316 5.485128 42 H 12.187014 4.674183 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584940 5.190086 5.964492 44 H 11.681359 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822034 6.887343 6.744360 46 H 4.593725 5.575011 4.866904 6.222510 3.671441 47 H 2.674472 8.946557 7.720712 9.031952 8.214241 48 H 2.673213 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969029 4.805275 0.000000 39 H 3.119271 4.649123 2.380488 0.000000 40 H 4.944868 6.183330 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717249 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269132 4.181270 43 H 6.856009 5.696110 6.559569 8.254974 9.369630 44 H 7.140047 8.291947 3.748266 4.555942 6.652984 45 H 8.034731 6.818875 7.355844 9.205078 11.167741 46 H 5.409717 4.672020 4.714838 6.089722 9.581678 47 H 9.745074 8.545819 8.813010 10.686412 13.296512 48 H 7.740583 6.970198 6.780479 8.170894 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171282 2.215356 10.154918 0.000000 46 H 8.520427 8.398582 4.799544 8.139924 4.297837 47 H 13.147962 11.231700 4.669499 11.549591 2.454409 48 H 10.575676 10.629217 6.335630 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977622613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1603 1000. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000004139 -0.000002116 2 9 -0.000000154 -0.000003028 -0.000001971 3 9 0.000000248 0.000001958 -0.000002428 4 8 0.000000147 0.000001895 0.000000729 5 7 -0.000000373 -0.000001641 0.000003142 6 7 -0.000000215 -0.000000297 -0.000001332 7 7 -0.000000034 0.000000138 0.000004339 8 7 -0.000000309 -0.000001747 0.000005066 9 7 -0.000000006 0.000003251 0.000002509 10 6 -0.000000032 0.000000029 -0.000000281 11 6 0.000000079 -0.000000485 -0.000002325 12 6 -0.000000241 -0.000001882 0.000001253 13 6 0.000000052 0.000000592 -0.000000951 14 6 0.000000272 0.000001473 -0.000003801 15 6 -0.000000004 -0.000001332 -0.000001856 16 6 0.000000089 -0.000000939 -0.000001781 17 6 0.000000233 0.000002595 -0.000000531 18 6 -0.000000265 -0.000001562 -0.000000745 19 6 -0.000000050 -0.000000578 -0.000002270 20 6 0.000000386 0.000003120 -0.000001061 21 6 -0.000000313 -0.000002530 0.000003439 22 6 -0.000000356 -0.000003687 -0.000001015 23 6 0.000000255 0.000001535 -0.000001988 24 6 -0.000000074 -0.000000514 -0.000000220 25 6 -0.000000335 0.000000132 0.000005571 26 6 0.000000131 -0.000001673 0.000000393 27 6 0.000000216 0.000001759 -0.000000168 28 6 -0.000000029 -0.000000713 0.000000695 29 6 0.000000386 0.000002726 0.000000886 30 6 -0.000000047 0.000001437 0.000001263 31 6 0.000000347 0.000002547 0.000001776 32 1 -0.000000028 -0.000001746 -0.000003200 33 1 -0.000000273 -0.000001966 0.000001960 34 1 -0.000000328 -0.000003367 0.000000497 35 1 0.000000362 0.000002733 -0.000002982 36 1 0.000000379 0.000002099 -0.000004201 37 1 0.000000307 0.000001057 -0.000005297 38 1 0.000000113 0.000001916 0.000002158 39 1 0.000000319 0.000003826 0.000000083 40 1 -0.000000065 -0.000001820 -0.000002877 41 1 0.000000461 0.000004721 -0.000000860 42 1 -0.000000458 -0.000004019 0.000002601 43 1 -0.000000381 -0.000004977 -0.000001039 44 1 -0.000000148 0.000001201 0.000006772 45 1 -0.000000349 -0.000003480 0.000000121 46 1 0.000000199 0.000002672 -0.000000188 47 1 -0.000000254 -0.000001735 0.000001205 48 1 0.000000346 0.000004443 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000048 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 Trust test= 0.00D+00 RLast= 9.07D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00312 0.00488 0.00541 Eigenvalues --- 0.00727 0.00991 0.01329 0.01393 0.01544 Eigenvalues --- 0.01636 0.01806 0.01921 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02276 0.02342 Eigenvalues --- 0.02423 0.02466 0.02810 0.02990 0.03894 Eigenvalues --- 0.04466 0.04956 0.05160 0.05445 0.05628 Eigenvalues --- 0.05666 0.05809 0.05977 0.06594 0.06876 Eigenvalues --- 0.07746 0.07859 0.08397 0.09250 0.12721 Eigenvalues --- 0.14476 0.15283 0.15736 0.15985 0.15999 Eigenvalues --- 0.16003 0.16003 0.16007 0.16011 0.16016 Eigenvalues --- 0.16023 0.16060 0.16127 0.16373 0.17375 Eigenvalues --- 0.17807 0.19011 0.19481 0.20998 0.21990 Eigenvalues --- 0.22455 0.22820 0.23184 0.23549 0.23857 Eigenvalues --- 0.24060 0.24523 0.24595 0.24896 0.24978 Eigenvalues --- 0.25072 0.25498 0.25976 0.26276 0.27047 Eigenvalues --- 0.27401 0.28398 0.29334 0.30251 0.31372 Eigenvalues --- 0.32211 0.33104 0.33559 0.33638 0.34353 Eigenvalues --- 0.34492 0.34570 0.34639 0.34865 0.35236 Eigenvalues --- 0.35361 0.35376 0.35408 0.35529 0.35600 Eigenvalues --- 0.35626 0.35711 0.35902 0.35989 0.36394 Eigenvalues --- 0.36776 0.40972 0.41629 0.42225 0.42365 Eigenvalues --- 0.42670 0.43334 0.45165 0.45331 0.45965 Eigenvalues --- 0.46451 0.46697 0.47058 0.47320 0.47453 Eigenvalues --- 0.47988 0.48365 0.49114 0.49974 0.51132 Eigenvalues --- 0.52296 0.53086 0.54599 0.55134 0.59090 Eigenvalues --- 0.62700 0.64382 1.22130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.34138628D-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= 1.42151190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.964769D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992622 -1.521397 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938274 3.410148 0.846282 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068445 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106238 -0.186498 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189160 4.403554 -0.905318 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242964 -0.014516 1.340708 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986644 4.557251 5.835109 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143443 4.581920 21 C 5.764468 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131279 5.174388 6.776325 25 C 6.931905 5.057955 6.174825 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013045 7.061834 28 C 6.062721 10.024849 13.530479 7.443851 8.885621 29 C 6.297772 9.529274 12.338071 6.195648 8.250234 30 C 6.763726 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765686 8.563775 10.369620 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169924 3.894481 7.417951 2.544572 2.078348 34 H 3.160366 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199010 36 H 4.846371 3.915284 5.432175 3.124238 5.125778 37 H 3.965028 4.651574 7.072137 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637913 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589621 44 H 7.884498 6.060819 6.605062 4.668827 3.130900 45 H 4.405046 8.662619 12.625257 6.917918 7.887946 46 H 4.927942 7.580334 10.212280 4.181625 6.528689 47 H 6.755973 10.860323 14.509675 8.450717 9.721872 48 H 7.127422 10.038426 12.483573 6.420990 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484106 3.630464 4.466746 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602807 4.891210 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979762 14.531224 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995550 9.862958 4.835584 6.807059 27 C 2.837453 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831458 11.546913 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550356 5.200612 5.515586 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245139 9.945267 5.638850 7.038429 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844815 9.812768 11.704394 3.497487 8.886343 48 H 4.853835 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894042 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692271 3.769124 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056529 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337550 6.752520 8.532579 6.954184 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667876 6.866073 48 H 7.060872 7.837434 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924967 4.114127 4.741281 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128237 7.414607 5.156640 4.759711 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196526 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523871 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199340 4.726885 4.237146 5.201587 35 H 4.537993 3.777443 4.084468 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121111 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448551 4.657879 8.147882 5.913412 5.173083 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131791 4.647523 12.615404 12.512361 48 H 9.895629 8.926788 4.628930 11.105511 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261158 27 C 8.382423 3.777857 9.803275 1.404065 8.287752 28 C 10.113047 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772431 3.893303 34 H 2.650050 4.435213 5.188766 6.037584 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226357 39 H 4.611130 7.203522 3.373345 7.386072 4.187606 40 H 4.581816 8.530248 2.162902 10.014640 5.867473 41 H 5.565294 9.384210 2.144957 9.807371 5.254100 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545238 1.080707 9.798918 2.938023 8.440643 44 H 3.132581 8.506062 5.763955 8.849564 1.081013 45 H 8.994409 2.702597 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907907 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226346 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236948 6.895100 6.474612 7.219554 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244792 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927983 5.495883 7.831754 6.592442 7.692279 39 H 8.742113 7.057004 9.650030 8.146786 9.392433 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164506 9.507714 12.112985 10.597558 11.862541 42 H 9.276512 8.867813 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764433 10.700657 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013024 5.810847 6.567360 6.204316 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887349 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674471 8.946558 7.720717 9.031958 8.214239 48 H 2.673212 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181269 43 H 6.856009 5.696110 6.559568 8.254975 9.369631 44 H 7.140045 8.291946 3.748265 4.555938 6.652983 45 H 8.034730 6.818873 7.355846 9.205080 11.167743 46 H 5.409717 4.672022 4.714833 6.089719 9.581676 47 H 9.745073 8.545816 8.813010 10.686412 13.296514 48 H 7.740583 6.970198 6.780475 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571693 9.171290 2.215357 10.154925 0.000000 46 H 8.520424 8.398580 4.799545 8.139919 4.297837 47 H 13.147962 11.231707 4.669500 11.549597 2.454409 48 H 10.575672 10.629216 6.335631 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977885936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2626 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 95. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000004078 -0.000002300 2 9 -0.000000238 -0.000002997 -0.000002099 3 9 0.000000230 0.000001958 -0.000002444 4 8 0.000000124 0.000001778 0.000000677 5 7 -0.000000330 -0.000001578 0.000003208 6 7 -0.000000253 -0.000000267 -0.000001446 7 7 -0.000000098 0.000000179 0.000004291 8 7 -0.000000262 -0.000001686 0.000005078 9 7 0.000000048 0.000003277 0.000002486 10 6 0.000000009 0.000000007 -0.000000250 11 6 0.000000176 -0.000000473 -0.000002272 12 6 -0.000000169 -0.000001910 0.000001329 13 6 0.000000041 0.000000544 -0.000000904 14 6 0.000000284 0.000001487 -0.000003773 15 6 -0.000000208 -0.000001447 -0.000001650 16 6 0.000000049 -0.000000985 -0.000001670 17 6 0.000000305 0.000002606 -0.000000536 18 6 0.000000077 -0.000001508 -0.000000600 19 6 0.000000067 -0.000000571 -0.000002198 20 6 0.000000357 0.000003138 -0.000001143 21 6 -0.000000404 -0.000002560 0.000003403 22 6 -0.000000445 -0.000003728 -0.000001062 23 6 0.000000214 0.000001511 -0.000001914 24 6 -0.000000011 -0.000000489 -0.000000226 25 6 -0.000000350 0.000000118 0.000005575 26 6 0.000000010 -0.000001709 0.000000378 27 6 0.000000190 0.000001755 -0.000000075 28 6 -0.000000097 -0.000000752 0.000000826 29 6 0.000000294 0.000002730 0.000000812 30 6 -0.000000105 0.000001436 0.000001261 31 6 0.000000456 0.000002548 0.000001719 32 1 -0.000000006 -0.000001712 -0.000003251 33 1 -0.000000277 -0.000001975 0.000001968 34 1 -0.000000322 -0.000003355 0.000000480 35 1 0.000000367 0.000002731 -0.000003001 36 1 0.000000360 0.000002095 -0.000004210 37 1 0.000000304 0.000001064 -0.000005306 38 1 0.000000073 0.000001941 0.000002163 39 1 0.000000353 0.000003852 0.000000042 40 1 -0.000000059 -0.000001813 -0.000002896 41 1 0.000000457 0.000004724 -0.000000878 42 1 -0.000000455 -0.000004036 0.000002604 43 1 -0.000000374 -0.000004971 -0.000001073 44 1 -0.000000141 0.000001212 0.000006768 45 1 -0.000000360 -0.000003467 0.000000066 46 1 0.000000195 0.000002659 -0.000000185 47 1 -0.000000222 -0.000001722 0.000001230 48 1 0.000000352 0.000004437 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000042 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 Trust test= 0.00D+00 RLast= 8.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00310 0.00488 0.00541 Eigenvalues --- 0.00727 0.00991 0.01330 0.01393 0.01545 Eigenvalues --- 0.01635 0.01806 0.01921 0.02031 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02276 0.02342 Eigenvalues --- 0.02423 0.02466 0.02813 0.02991 0.03894 Eigenvalues --- 0.04469 0.04956 0.05164 0.05445 0.05628 Eigenvalues --- 0.05666 0.05814 0.05978 0.06602 0.06877 Eigenvalues --- 0.07746 0.07862 0.08397 0.09251 0.12722 Eigenvalues --- 0.14478 0.15276 0.15734 0.15985 0.15999 Eigenvalues --- 0.16003 0.16003 0.16007 0.16011 0.16015 Eigenvalues --- 0.16023 0.16062 0.16127 0.16373 0.17371 Eigenvalues --- 0.17826 0.19014 0.19490 0.21018 0.21987 Eigenvalues --- 0.22454 0.22828 0.23180 0.23561 0.23842 Eigenvalues --- 0.24055 0.24520 0.24600 0.24915 0.24981 Eigenvalues --- 0.25072 0.25489 0.25983 0.26277 0.27045 Eigenvalues --- 0.27388 0.28399 0.29308 0.30244 0.31377 Eigenvalues --- 0.32201 0.33108 0.33540 0.33640 0.34351 Eigenvalues --- 0.34494 0.34570 0.34639 0.34864 0.35234 Eigenvalues --- 0.35359 0.35376 0.35416 0.35526 0.35601 Eigenvalues --- 0.35621 0.35705 0.35903 0.35993 0.36396 Eigenvalues --- 0.36794 0.41005 0.41661 0.42235 0.42368 Eigenvalues --- 0.42641 0.43334 0.45136 0.45317 0.45963 Eigenvalues --- 0.46421 0.46697 0.47078 0.47326 0.47448 Eigenvalues --- 0.47981 0.48361 0.49089 0.49959 0.51249 Eigenvalues --- 0.52324 0.53105 0.54617 0.55149 0.59088 Eigenvalues --- 0.62712 0.64417 1.22245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.15206805D-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= 1.41694584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.518217D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719227 3 9 0 -6.947959 -0.992621 -1.521401 4 8 0 -0.807808 0.398151 -1.194911 5 7 0 -2.256767 1.996808 0.866902 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030651 2.790690 -0.215343 8 7 0 -3.938274 3.410148 0.846285 9 7 0 8.794283 0.587414 -1.735575 10 6 0 -1.523847 -0.145814 -0.105965 11 6 0 -0.842235 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517352 -1.309155 0.857987 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439399 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034817 0.121716 20 6 0 -4.766099 -0.362166 -2.155101 21 6 0 -3.399941 2.371779 1.469664 22 6 0 2.418164 -1.093337 2.365035 23 6 0 -5.660590 -0.795968 -1.188479 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426534 1.262540 27 6 0 4.131929 -0.414769 -0.932655 28 6 0 6.369650 -0.127738 0.707300 29 6 0 5.358909 -0.115975 -1.500380 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336300 -1.260648 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150032 1.199538 34 1 0 -1.755027 0.369029 2.022855 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718106 0.171288 -2.524767 40 1 0 -5.976006 -1.369980 0.872872 41 1 0 -5.106234 -0.186498 -3.168903 42 1 0 -3.783540 1.870530 2.347725 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064209 -0.543965 2.339122 46 1 0 3.253681 -0.528102 -1.558717 47 1 0 7.242963 -0.014508 1.340707 48 1 0 5.450959 0.006074 -2.574482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261841 6.304148 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805593 4.562099 6.340279 2.859920 1.361114 8 N 6.986644 4.557249 5.835110 4.799835 2.196684 9 N 9.349213 12.933415 15.822786 9.619163 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291454 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869794 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431506 5.731849 4.208838 1.345650 22 C 1.710372 6.014675 10.140946 5.030372 5.800722 23 C 7.480920 3.594943 1.344183 4.997544 4.859032 24 C 3.975589 7.679273 11.131278 5.174387 6.776326 25 C 6.931905 5.057954 6.174826 4.064919 2.089888 26 C 4.687811 8.733909 12.415669 6.486569 7.792071 27 C 4.985240 8.162214 11.110556 5.013045 7.061837 28 C 6.062722 10.024851 13.530478 7.443848 8.885619 29 C 6.297773 9.529276 12.338069 6.195647 8.250236 30 C 6.763726 10.391632 13.503818 7.325942 9.099166 31 C 8.182440 11.784238 14.765683 8.563773 10.369620 32 H 2.792865 2.384938 6.102384 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432914 3.354413 2.058551 35 H 4.442483 4.960947 6.900118 2.520074 5.199011 36 H 4.846371 3.915284 5.432173 3.124238 5.125778 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559298 6.329190 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338637 3.879275 40 H 6.953926 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766017 5.401296 42 H 5.637913 2.992529 5.760323 4.855219 2.130686 43 H 2.443901 6.818628 11.098987 6.059852 6.589621 44 H 7.884498 6.060818 6.605062 4.668829 3.130901 45 H 4.405047 8.662621 12.625256 6.917915 7.887942 46 H 4.927941 7.580336 10.212278 4.181626 6.528692 47 H 6.755973 10.860324 14.509673 8.450714 9.721869 48 H 7.127422 10.038427 12.483571 6.420990 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259542 2.981924 4.402397 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134712 11.886404 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539500 16 C 5.548836 4.139089 4.254087 12.994161 2.566538 17 C 5.484104 3.630465 4.466749 12.256801 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280697 3.858752 20 C 6.819285 4.602807 4.891213 13.600061 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512920 22 C 2.318872 6.444841 7.936767 7.764974 4.747957 23 C 7.395705 5.194955 4.979763 14.531222 4.325179 24 C 2.452686 6.938164 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343106 4.069019 26 C 3.742657 7.995547 9.862956 4.835584 6.807058 27 C 2.837453 6.983330 9.106195 4.835969 5.722199 28 C 4.879076 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037529 31 C 6.469240 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137571 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345878 7.080545 9.272761 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016563 3.494626 38 H 3.848403 2.036546 4.123306 9.901451 1.933710 39 H 5.242441 3.559116 4.831461 11.546908 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550354 5.200613 5.515589 13.995633 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264604 8.658298 7.724212 5.755656 44 H 7.321725 2.102269 2.148518 12.603776 4.910090 45 H 4.100911 8.245135 9.945263 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008134 47 H 5.844815 9.812764 11.704391 3.497487 8.886341 48 H 4.853835 8.324309 10.556849 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641407 7.049970 5.295438 3.580019 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160019 6.687635 8.310159 6.611695 4.721864 27 C 5.227046 6.045793 7.131983 5.283653 4.131766 28 C 7.355671 7.865529 9.434803 7.672027 5.972256 29 C 6.590749 7.325672 8.410756 6.556568 5.515999 30 C 7.549329 8.154405 9.488152 7.656206 6.312977 31 C 8.920765 9.492364 10.793642 8.952378 7.719246 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692269 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866120 3.708869 6.203379 5.552242 43 H 4.942717 5.336942 7.144158 5.843055 3.495846 44 H 6.458161 4.456021 4.813040 7.234649 7.034381 45 H 6.337550 6.752518 8.532578 6.954185 4.842848 46 H 4.582163 5.547613 6.332908 4.472196 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700668 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757825 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127123 6.924967 4.114126 4.741283 22 C 6.649442 7.239773 1.376703 8.010792 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287645 9.147622 25 C 4.567217 4.128239 7.414608 5.156640 4.759713 26 C 9.123938 9.107436 2.503359 10.490178 10.477684 27 C 8.196527 7.623511 2.482287 9.483033 8.981761 28 C 10.336042 10.121244 3.772445 11.691496 11.500139 29 C 9.523871 8.803098 3.759310 10.793020 10.149140 30 C 10.524804 9.993366 4.270601 11.838380 11.359641 31 C 11.873927 11.218379 5.693945 13.172070 12.572910 32 H 2.772136 3.861111 4.307455 4.003826 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199341 4.726886 4.237147 5.201588 35 H 4.537992 3.777440 4.084468 5.554295 4.932953 36 H 3.347811 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853333 4.934914 5.020710 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165387 8.883593 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951118 5.121113 43 H 7.562599 8.271626 2.221464 8.915803 9.539926 44 H 5.448550 4.657881 8.147883 5.913411 5.173085 45 H 9.206928 9.459389 2.733616 10.582660 10.810459 46 H 7.470060 6.706896 2.674743 8.704362 8.043636 47 H 11.248066 11.131788 4.647523 12.615404 12.512358 48 H 9.895628 8.926785 4.628930 11.105511 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531811 9.800409 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009876 11.079728 1.404597 9.261155 27 C 8.382425 3.777857 9.803274 1.404065 8.287754 28 C 10.113045 4.392574 12.197015 2.426398 10.192284 29 C 9.577449 4.954256 11.044864 2.426744 9.312707 30 C 10.389896 5.209896 12.190079 2.806824 10.223381 31 C 11.663678 6.608818 13.463967 4.230181 11.362724 32 H 4.769408 4.220695 4.865210 5.680621 5.927804 33 H 3.261399 3.777075 6.106433 4.772431 3.893303 34 H 2.650050 4.435214 5.188768 6.037584 4.135317 35 H 6.311294 4.899356 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363690 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739955 5.586807 5.063451 5.680927 3.226359 39 H 4.611133 7.203521 3.373345 7.386069 4.187609 40 H 4.581815 8.530250 2.162902 10.014641 5.867471 41 H 5.565296 9.384209 2.144957 9.807368 5.254103 42 H 1.081383 6.873568 4.810226 8.374186 3.149091 43 H 7.545238 1.080708 9.798920 2.938023 8.440643 44 H 3.132581 8.506061 5.763956 8.849564 1.081013 45 H 8.994406 2.702598 11.292864 2.164341 9.474742 46 H 7.864546 4.051346 8.925976 2.148186 7.686447 47 H 10.907905 5.048941 13.172286 3.409714 11.036777 48 H 10.014495 5.899608 11.226344 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069405 7.517302 8.391088 33 H 5.747259 5.236951 6.895099 6.474614 7.219554 34 H 6.980630 6.633674 8.245474 7.953396 8.685367 35 H 6.244793 4.596368 7.173097 5.787497 6.985135 36 H 7.692343 6.284745 8.739641 7.524226 8.673952 37 H 6.527720 5.374630 7.590560 6.620329 7.638497 38 H 6.927981 5.495884 7.831752 6.592443 7.692277 39 H 8.742109 7.057001 9.650025 8.146783 9.392429 40 H 11.161098 10.312260 12.409102 11.648397 12.641516 41 H 11.164503 9.507711 12.112981 10.597554 11.862537 42 H 9.276511 8.867815 10.477182 10.116249 10.869276 43 H 2.893369 4.318029 4.226339 5.310345 5.280369 44 H 9.867939 8.764436 10.700654 9.687608 10.624594 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873550 2.145982 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465308 39 H 10.550897 4.311898 4.500805 4.652687 3.455693 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013019 5.810847 6.567360 6.204317 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607765 5.156997 4.584942 5.190089 5.964492 44 H 11.681360 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829745 5.822037 6.887347 6.744360 46 H 4.593725 5.575010 4.866907 6.222512 3.671439 47 H 2.674471 8.946559 7.720715 9.031957 8.214240 48 H 2.673213 8.048979 7.046039 8.555319 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380487 0.000000 40 H 4.944865 6.183329 5.997488 4.953117 0.000000 41 H 4.480569 6.246510 4.717249 2.499215 4.300358 42 H 6.157313 6.977076 4.550392 5.269133 4.181269 43 H 6.856009 5.696110 6.559567 8.254973 9.369634 44 H 7.140047 8.291947 3.748267 4.555942 6.652982 45 H 8.034731 6.818875 7.355843 9.205076 11.167745 46 H 5.409715 4.672018 4.714836 6.089716 9.581676 47 H 9.745074 8.545818 8.813007 10.686407 13.296515 48 H 7.740581 6.970196 6.780477 8.170887 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571690 9.171287 2.215358 10.154920 0.000000 46 H 8.520421 8.398583 4.799545 8.139925 4.297837 47 H 13.147958 11.231706 4.669501 11.549592 2.454410 48 H 10.575668 10.629219 6.335632 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977342517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3371 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000372 -0.000004184 -0.000001833 2 9 -0.000000167 -0.000003034 -0.000001959 3 9 0.000000309 0.000001968 -0.000002419 4 8 0.000000165 0.000001888 0.000000701 5 7 -0.000000289 -0.000001559 0.000002986 6 7 0.000000310 -0.000000198 -0.000001141 7 7 -0.000000139 0.000000184 0.000004361 8 7 -0.000000394 -0.000001635 0.000005064 9 7 0.000000360 0.000003342 0.000002339 10 6 -0.000000009 0.000000084 -0.000000299 11 6 -0.000000040 -0.000000500 -0.000002429 12 6 -0.000000263 -0.000001836 0.000001270 13 6 0.000000115 0.000000563 -0.000000868 14 6 0.000000278 0.000001464 -0.000003814 15 6 0.000000136 -0.000001323 -0.000001874 16 6 -0.000000054 -0.000000973 -0.000001746 17 6 0.000000221 0.000002618 -0.000000636 18 6 -0.000000214 -0.000001521 -0.000000998 19 6 -0.000000016 -0.000000564 -0.000002299 20 6 0.000000326 0.000003108 -0.000001062 21 6 -0.000000339 -0.000002636 0.000003533 22 6 -0.000000226 -0.000003623 -0.000001401 23 6 0.000000230 0.000001513 -0.000001926 24 6 -0.000000104 -0.000000527 -0.000000145 25 6 -0.000000152 0.000000016 0.000005517 26 6 -0.000000260 -0.000001738 0.000000189 27 6 0.000000138 0.000001712 0.000000219 28 6 -0.000000083 -0.000000744 0.000000803 29 6 0.000000276 0.000002717 0.000000855 30 6 0.000000238 0.000001508 0.000001115 31 6 -0.000000261 0.000002395 0.000002053 32 1 -0.000000074 -0.000001767 -0.000003150 33 1 -0.000000236 -0.000001986 0.000001961 34 1 -0.000000332 -0.000003417 0.000000548 35 1 0.000000372 0.000002749 -0.000002978 36 1 0.000000355 0.000002101 -0.000004197 37 1 0.000000314 0.000001053 -0.000005281 38 1 0.000000102 0.000001912 0.000002174 39 1 0.000000340 0.000003835 0.000000066 40 1 -0.000000044 -0.000001812 -0.000002890 41 1 0.000000469 0.000004722 -0.000000859 42 1 -0.000000491 -0.000004044 0.000002650 43 1 -0.000000435 -0.000004985 -0.000001070 44 1 -0.000000162 0.000001219 0.000006769 45 1 -0.000000321 -0.000003464 0.000000043 46 1 0.000000290 0.000002682 -0.000000160 47 1 -0.000000220 -0.000001726 0.000001228 48 1 0.000000353 0.000004442 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000044 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 Trust test= 0.00D+00 RLast= 7.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00313 0.00488 0.00541 Eigenvalues --- 0.00727 0.00991 0.01329 0.01392 0.01544 Eigenvalues --- 0.01636 0.01806 0.01921 0.02031 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02276 0.02340 Eigenvalues --- 0.02423 0.02466 0.02810 0.02991 0.03897 Eigenvalues --- 0.04481 0.04956 0.05159 0.05447 0.05628 Eigenvalues --- 0.05666 0.05821 0.05979 0.06600 0.06881 Eigenvalues --- 0.07741 0.07869 0.08399 0.09247 0.12722 Eigenvalues --- 0.14494 0.15276 0.15731 0.15984 0.15999 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16015 Eigenvalues --- 0.16022 0.16063 0.16124 0.16374 0.17379 Eigenvalues --- 0.17814 0.19010 0.19492 0.21043 0.21990 Eigenvalues --- 0.22458 0.22832 0.23187 0.23556 0.23847 Eigenvalues --- 0.24059 0.24549 0.24595 0.24901 0.24979 Eigenvalues --- 0.25065 0.25496 0.25985 0.26277 0.27056 Eigenvalues --- 0.27408 0.28403 0.29328 0.30261 0.31381 Eigenvalues --- 0.32143 0.33117 0.33526 0.33646 0.34357 Eigenvalues --- 0.34494 0.34569 0.34644 0.34864 0.35241 Eigenvalues --- 0.35356 0.35377 0.35416 0.35527 0.35603 Eigenvalues --- 0.35617 0.35702 0.35909 0.35997 0.36342 Eigenvalues --- 0.36855 0.40970 0.41629 0.42196 0.42347 Eigenvalues --- 0.42687 0.43352 0.45156 0.45337 0.45966 Eigenvalues --- 0.46350 0.46696 0.47038 0.47375 0.47457 Eigenvalues --- 0.47998 0.48354 0.49078 0.50028 0.51201 Eigenvalues --- 0.52295 0.53102 0.54609 0.55138 0.59114 Eigenvalues --- 0.62699 0.64379 1.22138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.21145532D-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= 1.42051283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.875926D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521397 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938274 3.410147 0.846283 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469663 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976004 -1.369982 0.872875 41 1 0 -5.106238 -0.186499 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092350 -1.056908 3.208879 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242964 -0.014515 1.340708 48 1 0 5.450960 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419449 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805593 4.562100 6.340280 2.859918 1.361114 8 N 6.986643 4.557251 5.835109 4.799834 2.196684 9 N 9.349212 12.933413 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372200 2.818297 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014672 10.140945 5.030373 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131279 5.174388 6.776325 25 C 6.931904 5.057955 6.174826 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013046 7.061835 28 C 6.062721 10.024848 13.530479 7.443851 8.885621 29 C 6.297772 9.529274 12.338071 6.195648 8.250234 30 C 6.763725 10.391629 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765685 8.563775 10.369620 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417951 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199010 36 H 4.846371 3.915284 5.432174 3.124238 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401295 42 H 5.637912 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589620 44 H 7.884497 6.060819 6.605062 4.668827 3.130900 45 H 4.405046 8.662618 12.625256 6.917918 7.887945 46 H 4.927941 7.580334 10.212280 4.181625 6.528689 47 H 6.755972 10.860322 14.509674 8.450716 9.721871 48 H 7.127422 10.038425 12.483573 6.420990 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620514 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836094 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976526 5.407413 6.876423 10.042898 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484106 3.630464 4.466747 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428345 19 C 6.873089 5.025309 4.696939 14.280697 3.858752 20 C 6.819287 4.602807 4.891211 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979762 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399669 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835583 6.807059 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592846 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272761 2.816375 36 H 4.023631 5.499820 6.754236 11.014899 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848403 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831458 11.546913 2.716140 40 H 7.614853 5.836200 5.196412 15.126031 4.720002 41 H 7.550356 5.200612 5.515586 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264603 8.658298 7.724210 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910088 45 H 4.100910 8.245138 9.945266 5.638849 7.038428 46 H 2.461048 6.383036 8.545056 5.654549 5.008133 47 H 5.844814 9.812768 11.704394 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435334 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283653 4.131765 28 C 7.355670 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549328 8.154404 9.488153 7.656206 6.312976 31 C 8.920764 9.492363 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741902 39 H 3.743980 3.893885 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007206 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337549 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472197 3.733362 47 H 8.292694 8.715597 10.397209 8.667876 6.866072 48 H 7.060872 7.837434 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757825 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147623 25 C 4.567218 4.128237 7.414607 5.156641 4.759711 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196526 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523871 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537993 3.777443 4.084468 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121112 43 H 7.562597 8.271626 2.221464 8.915800 9.539926 44 H 5.448551 4.657879 8.147882 5.913412 5.173083 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470059 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895628 8.926788 4.628929 11.105511 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777857 9.803275 1.404065 8.287752 28 C 10.113046 4.392573 12.197016 2.426397 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312706 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363690 6.447185 37 H 6.865291 4.714222 5.933427 5.295522 7.529824 38 H 3.739954 5.586807 5.063452 5.680928 3.226357 39 H 4.611131 7.203522 3.373345 7.386072 4.187606 40 H 4.581816 8.530248 2.162902 10.014640 5.867473 41 H 5.565294 9.384210 2.144957 9.807371 5.254101 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994408 2.702597 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907907 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226346 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391087 33 H 5.747260 5.236948 6.895100 6.474612 7.219554 34 H 6.980629 6.633672 8.245473 7.953394 8.685366 35 H 6.244792 4.596369 7.173097 5.787498 6.985135 36 H 7.692342 6.284746 8.739640 7.524227 8.673952 37 H 6.527718 5.374632 7.590558 6.620330 7.638497 38 H 6.927983 5.495883 7.831754 6.592443 7.692278 39 H 8.742113 7.057004 9.650030 8.146786 9.392433 40 H 11.161096 10.312259 12.409100 11.648397 12.641515 41 H 11.164506 9.507714 12.112985 10.597558 11.862541 42 H 9.276512 8.867813 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013024 5.810846 6.567360 6.204316 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887348 6.744359 46 H 4.593725 5.575010 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720717 9.031957 8.214239 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181269 43 H 6.856009 5.696110 6.559567 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555939 6.652983 45 H 8.034730 6.818872 7.355846 9.205080 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581675 47 H 9.745073 8.545816 8.813010 10.686412 13.296513 48 H 7.740583 6.970198 6.780476 8.170891 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465123 4.165545 9.284429 0.000000 45 H 11.571693 9.171289 2.215357 10.154925 0.000000 46 H 8.520424 8.398580 4.799545 8.139920 4.297837 47 H 13.147962 11.231707 4.669500 11.549596 2.454410 48 H 10.575672 10.629216 6.335631 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978359308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2403 895. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000317 -0.000004135 -0.000002005 2 9 -0.000000205 -0.000003013 -0.000001994 3 9 0.000000281 0.000001965 -0.000002431 4 8 0.000000120 0.000001785 0.000000690 5 7 -0.000000222 -0.000001549 0.000003064 6 7 0.000000076 -0.000000248 -0.000001130 7 7 -0.000000211 0.000000163 0.000004406 8 7 -0.000000374 -0.000001582 0.000005064 9 7 0.000000201 0.000003316 0.000002417 10 6 0.000000032 0.000000037 -0.000000264 11 6 -0.000000006 -0.000000496 -0.000002380 12 6 -0.000000227 -0.000001842 0.000001315 13 6 0.000000115 0.000000548 -0.000000901 14 6 0.000000295 0.000001485 -0.000003795 15 6 -0.000000065 -0.000001379 -0.000001932 16 6 -0.000000034 -0.000000989 -0.000001733 17 6 0.000000263 0.000002611 -0.000000581 18 6 -0.000000151 -0.000001504 -0.000000932 19 6 0.000000034 -0.000000564 -0.000002255 20 6 0.000000324 0.000003117 -0.000001092 21 6 -0.000000350 -0.000002646 0.000003455 22 6 -0.000000219 -0.000003672 -0.000001229 23 6 0.000000220 0.000001518 -0.000001932 24 6 -0.000000046 -0.000000508 -0.000000127 25 6 -0.000000211 0.000000056 0.000005515 26 6 -0.000000219 -0.000001742 0.000000237 27 6 0.000000125 0.000001719 0.000000179 28 6 -0.000000119 -0.000000776 0.000001017 29 6 0.000000130 0.000002707 0.000000719 30 6 0.000000077 0.000001480 0.000001188 31 6 0.000000298 0.000002508 0.000001787 32 1 -0.000000027 -0.000001745 -0.000003185 33 1 -0.000000255 -0.000001989 0.000001974 34 1 -0.000000330 -0.000003391 0.000000518 35 1 0.000000372 0.000002742 -0.000002992 36 1 0.000000355 0.000002103 -0.000004200 37 1 0.000000308 0.000001059 -0.000005291 38 1 0.000000080 0.000001931 0.000002158 39 1 0.000000361 0.000003850 0.000000055 40 1 -0.000000047 -0.000001813 -0.000002891 41 1 0.000000469 0.000004724 -0.000000866 42 1 -0.000000476 -0.000004041 0.000002622 43 1 -0.000000425 -0.000004982 -0.000001058 44 1 -0.000000164 0.000001222 0.000006778 45 1 -0.000000301 -0.000003452 0.000000038 46 1 0.000000268 0.000002676 -0.000000195 47 1 -0.000000184 -0.000001714 0.000001223 48 1 0.000000381 0.000004447 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000020 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 Trust test= 0.00D+00 RLast= 7.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00234 0.00312 0.00488 0.00542 Eigenvalues --- 0.00728 0.00991 0.01330 0.01392 0.01545 Eigenvalues --- 0.01635 0.01806 0.01922 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02276 0.02340 Eigenvalues --- 0.02423 0.02466 0.02813 0.02991 0.03895 Eigenvalues --- 0.04484 0.04956 0.05162 0.05447 0.05628 Eigenvalues --- 0.05666 0.05825 0.05980 0.06611 0.06879 Eigenvalues --- 0.07742 0.07870 0.08400 0.09249 0.12724 Eigenvalues --- 0.14490 0.15278 0.15731 0.15984 0.15999 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16015 Eigenvalues --- 0.16022 0.16063 0.16123 0.16374 0.17376 Eigenvalues --- 0.17830 0.19011 0.19507 0.21030 0.21991 Eigenvalues --- 0.22457 0.22827 0.23186 0.23555 0.23866 Eigenvalues --- 0.24066 0.24537 0.24596 0.24884 0.24978 Eigenvalues --- 0.25074 0.25502 0.25984 0.26282 0.27035 Eigenvalues --- 0.27416 0.28403 0.29305 0.30253 0.31402 Eigenvalues --- 0.32167 0.33133 0.33515 0.33642 0.34361 Eigenvalues --- 0.34494 0.34569 0.34650 0.34863 0.35241 Eigenvalues --- 0.35356 0.35377 0.35414 0.35528 0.35602 Eigenvalues --- 0.35617 0.35702 0.35909 0.35997 0.36334 Eigenvalues --- 0.36830 0.40992 0.41606 0.42258 0.42384 Eigenvalues --- 0.42680 0.43332 0.45162 0.45342 0.45934 Eigenvalues --- 0.46406 0.46695 0.47028 0.47365 0.47459 Eigenvalues --- 0.48001 0.48367 0.49044 0.50039 0.51164 Eigenvalues --- 0.52298 0.53099 0.54607 0.55141 0.59115 Eigenvalues --- 0.62663 0.64427 1.22104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.16103028D-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= 1.41790472D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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-0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.398644D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938273 3.410148 0.846284 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115973 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976006 -1.369981 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253681 -0.528098 -1.558716 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304148 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340281 2.859920 1.361114 8 N 6.986643 4.557250 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841719 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162214 11.110557 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520074 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992529 5.760323 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059853 6.589620 44 H 7.884497 6.060818 6.605064 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917917 7.887943 46 H 4.927941 7.580336 10.212279 4.181626 6.528691 47 H 6.755973 10.860324 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483572 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981924 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254087 12.994161 2.566539 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831461 11.546911 2.716139 40 H 7.614854 5.836200 5.196411 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038428 46 H 2.461048 6.383038 8.545059 5.654549 5.008134 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547611 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757825 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127123 6.924966 4.114127 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128240 7.414607 5.156641 4.759714 26 C 9.123938 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307455 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448551 4.657882 8.147882 5.913412 5.173086 45 H 9.206928 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577448 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188768 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611132 7.203521 3.373345 7.386070 4.187609 40 H 4.581816 8.530249 2.162902 10.014641 5.867473 41 H 5.565296 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849563 1.081013 45 H 8.994406 2.702597 11.292864 2.164341 9.474743 46 H 7.864544 4.051346 8.925978 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692279 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507712 12.112983 10.597557 11.862540 42 H 9.276511 8.867814 10.477182 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764435 10.700655 9.687607 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561922 3.493684 3.465308 39 H 10.550899 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681360 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822038 6.887347 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671440 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167744 46 H 5.409716 4.672020 4.714836 6.089718 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171288 2.215357 10.154922 0.000000 46 H 8.520423 8.398582 4.799545 8.139923 4.297837 47 H 13.147960 11.231706 4.669500 11.549594 2.454409 48 H 10.575670 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977307462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2070 97. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000342 -0.000004167 -0.000001934 2 9 -0.000000119 -0.000003064 -0.000001790 3 9 0.000000322 0.000001970 -0.000002414 4 8 0.000000134 0.000001892 0.000000744 5 7 -0.000000199 -0.000001562 0.000002921 6 7 0.000000068 -0.000000243 -0.000001105 7 7 -0.000000196 0.000000186 0.000004409 8 7 -0.000000412 -0.000001564 0.000004997 9 7 0.000000272 0.000003322 0.000002385 10 6 -0.000000007 0.000000028 -0.000000295 11 6 0.000000011 -0.000000455 -0.000002363 12 6 -0.000000241 -0.000001859 0.000001264 13 6 0.000000175 0.000000592 -0.000000896 14 6 0.000000288 0.000001479 -0.000003797 15 6 0.000000028 -0.000001340 -0.000001986 16 6 -0.000000105 -0.000000924 -0.000001993 17 6 0.000000233 0.000002604 -0.000000566 18 6 -0.000000164 -0.000001521 -0.000000978 19 6 -0.000000063 -0.000000571 -0.000002319 20 6 0.000000285 0.000003095 -0.000001030 21 6 -0.000000333 -0.000002665 0.000003566 22 6 -0.000000206 -0.000003639 -0.000001267 23 6 0.000000263 0.000001520 -0.000001924 24 6 -0.000000030 -0.000000511 -0.000000144 25 6 -0.000000153 0.000000002 0.000005532 26 6 -0.000000222 -0.000001733 0.000000177 27 6 0.000000101 0.000001707 0.000000236 28 6 -0.000000114 -0.000000763 0.000000903 29 6 0.000000199 0.000002714 0.000000767 30 6 0.000000216 0.000001497 0.000001203 31 6 -0.000000022 0.000002452 0.000001928 32 1 -0.000000035 -0.000001758 -0.000003176 33 1 -0.000000272 -0.000001979 0.000001969 34 1 -0.000000333 -0.000003396 0.000000535 35 1 0.000000363 0.000002734 -0.000002979 36 1 0.000000369 0.000002099 -0.000004200 37 1 0.000000308 0.000001057 -0.000005293 38 1 0.000000111 0.000001898 0.000002161 39 1 0.000000337 0.000003834 0.000000067 40 1 -0.000000032 -0.000001811 -0.000002889 41 1 0.000000476 0.000004725 -0.000000861 42 1 -0.000000499 -0.000004050 0.000002667 43 1 -0.000000428 -0.000004983 -0.000001053 44 1 -0.000000162 0.000001204 0.000006788 45 1 -0.000000306 -0.000003461 0.000000050 46 1 0.000000281 0.000002684 -0.000000192 47 1 -0.000000216 -0.000001724 0.000001211 48 1 0.000000371 0.000004449 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000030 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 Trust test= 0.00D+00 RLast= 4.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00232 0.00314 0.00487 0.00541 Eigenvalues --- 0.00727 0.00991 0.01330 0.01392 0.01544 Eigenvalues --- 0.01637 0.01806 0.01922 0.02030 0.02043 Eigenvalues --- 0.02110 0.02120 0.02129 0.02154 0.02172 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02277 0.02340 Eigenvalues --- 0.02424 0.02466 0.02811 0.02992 0.03896 Eigenvalues --- 0.04496 0.04957 0.05161 0.05449 0.05628 Eigenvalues --- 0.05666 0.05832 0.05980 0.06611 0.06876 Eigenvalues --- 0.07744 0.07875 0.08399 0.09249 0.12722 Eigenvalues --- 0.14491 0.15282 0.15728 0.15984 0.15999 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16016 Eigenvalues --- 0.16023 0.16063 0.16124 0.16375 0.17376 Eigenvalues --- 0.17821 0.19013 0.19505 0.21032 0.21994 Eigenvalues --- 0.22454 0.22823 0.23192 0.23555 0.23861 Eigenvalues --- 0.24066 0.24529 0.24589 0.24878 0.24978 Eigenvalues --- 0.25077 0.25499 0.25986 0.26285 0.27055 Eigenvalues --- 0.27423 0.28417 0.29330 0.30262 0.31425 Eigenvalues --- 0.32182 0.33143 0.33500 0.33643 0.34359 Eigenvalues --- 0.34494 0.34568 0.34650 0.34862 0.35243 Eigenvalues --- 0.35356 0.35376 0.35414 0.35529 0.35602 Eigenvalues --- 0.35619 0.35703 0.35913 0.35996 0.36329 Eigenvalues --- 0.36834 0.40971 0.41595 0.42240 0.42393 Eigenvalues --- 0.42697 0.43351 0.45144 0.45343 0.45938 Eigenvalues --- 0.46394 0.46695 0.47043 0.47350 0.47469 Eigenvalues --- 0.48011 0.48365 0.49024 0.50032 0.51107 Eigenvalues --- 0.52267 0.53075 0.54603 0.55147 0.59129 Eigenvalues --- 0.62637 0.64479 1.22098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.67709390D-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= 1.42671164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 -0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 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D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.002343D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590361 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992624 -1.521397 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996809 0.866898 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790689 -0.215348 8 7 0 -3.938272 3.410150 0.846280 9 7 0 8.794283 0.587415 -1.735572 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970510 15 6 0 0.517353 -1.309153 0.857987 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439401 -0.163295 -1.786866 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034819 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399939 2.371782 1.469661 22 6 0 2.418164 -1.093336 2.365035 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068443 3.618054 -0.172513 26 6 0 5.138319 -0.426546 1.262539 27 6 0 4.131927 -0.414757 -0.932653 28 6 0 6.369652 -0.127749 0.707301 29 6 0 5.358907 -0.115963 -1.500378 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336301 -1.260646 32 1 0 -1.480910 -1.969989 1.007476 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755027 0.369031 2.022854 35 1 0 -0.120090 -1.965633 -1.733752 36 1 0 -1.752159 -2.572911 -1.399516 37 1 0 -0.343170 -3.381839 -0.694651 38 1 0 -1.067677 1.334295 -1.263731 39 1 0 -2.718109 0.171287 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186501 -3.168900 42 1 0 -3.783539 1.870535 2.347723 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189158 4.403554 -0.905322 45 1 0 5.064212 -0.543987 2.339120 46 1 0 3.253678 -0.528081 -1.558714 47 1 0 7.242966 -0.014529 1.340707 48 1 0 5.450956 0.006096 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805594 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557254 5.835112 4.799834 2.196684 9 N 9.349212 12.933413 15.822788 9.619164 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421651 2.835614 14 C 3.988469 4.116255 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764470 3.431510 5.731850 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800722 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931906 5.057957 6.174827 4.064917 2.089888 26 C 4.687810 8.733908 12.415671 6.486573 7.792077 27 C 4.985240 8.162211 11.110555 5.013042 7.061829 28 C 6.062721 10.024850 13.530480 7.443852 8.885623 29 C 6.297772 9.529273 12.338069 6.195644 8.250229 30 C 6.763725 10.391630 13.503819 7.325943 9.099165 31 C 8.182439 11.784236 14.765684 8.563774 10.369618 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160368 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960945 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198075 2.599239 4.766018 5.401295 42 H 5.637915 2.992534 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589622 44 H 7.884499 6.060821 6.605064 4.668827 3.130900 45 H 4.405045 8.662621 12.625258 6.917921 7.887953 46 H 4.927942 7.580332 10.212277 4.181618 6.528679 47 H 6.755972 10.860324 14.509676 8.450719 9.721877 48 H 7.127422 10.038424 12.483570 6.420985 8.672657 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484105 3.630464 4.466748 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863425 4.428345 19 C 6.873089 5.025310 4.696942 14.280697 3.858752 20 C 6.819286 4.602807 4.891212 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734070 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395705 5.194956 4.979765 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343103 4.069018 26 C 3.742656 7.995553 9.862961 4.835583 6.807061 27 C 2.837452 6.983321 9.106186 4.835969 5.722196 28 C 4.879075 8.940561 10.899052 3.515384 7.935305 29 C 4.221949 8.043972 10.216546 3.514522 7.022648 30 C 5.079089 8.969866 11.069530 2.592846 8.037529 31 C 6.469239 10.143234 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901450 1.933710 39 H 5.242443 3.559113 4.831458 11.546911 2.716139 40 H 7.614853 5.836201 5.196415 15.126031 4.720002 41 H 7.550355 5.200612 5.515587 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286132 3.897750 43 H 3.361928 7.264604 8.658299 7.724210 5.755656 44 H 7.321723 2.102269 2.148518 12.603773 4.910089 45 H 4.100910 8.245147 9.945275 5.638849 7.038432 46 H 2.461048 6.383023 8.545045 5.654549 5.008129 47 H 5.844814 9.812773 11.704400 3.497487 8.886345 48 H 4.853834 8.324295 10.556835 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791929 2.435335 23 C 5.077812 5.074135 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687639 8.310161 6.611693 4.721863 27 C 5.227046 6.045787 7.131981 5.283656 4.131765 28 C 7.355671 7.865532 9.434805 7.672025 5.972255 29 C 6.590749 7.325667 8.410755 6.556571 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708871 6.203381 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752526 8.532581 6.954181 4.842847 46 H 4.582163 5.547603 6.332904 4.472202 3.733362 47 H 8.292694 8.715601 10.397211 8.667875 6.866072 48 H 7.060872 7.837429 8.700665 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427380 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741283 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414607 5.156643 4.759712 26 C 9.123939 9.107439 2.503358 10.490178 10.477687 27 C 8.196525 7.623511 2.482287 9.483031 8.981761 28 C 10.336043 10.121247 3.772444 11.691497 11.500142 29 C 9.523870 8.803098 3.759309 10.793019 10.149141 30 C 10.524804 9.993368 4.270600 11.838380 11.359643 31 C 11.873926 11.218381 5.693944 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084468 5.554295 4.932955 36 H 3.347811 2.966999 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519711 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308064 4.620576 7.161970 3.951121 5.121113 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448552 4.657880 8.147881 5.913414 5.173084 45 H 9.206930 9.459394 2.733616 10.582661 10.810463 46 H 7.470056 6.706894 2.674743 8.704360 8.043634 47 H 11.248067 11.131793 4.647522 12.615406 12.512362 48 H 9.895626 8.926784 4.628929 11.105509 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712843 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218719 8.241947 0.000000 26 C 8.987513 3.009875 11.079729 1.404596 9.261161 27 C 8.382417 3.777856 9.803273 1.404065 8.287744 28 C 10.113049 4.392573 12.197017 2.426397 10.192289 29 C 9.577442 4.954255 11.044864 2.426744 9.312698 30 C 10.389894 5.209895 12.190080 2.806824 10.223379 31 C 11.663676 6.608817 13.463968 4.230180 11.362722 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777075 6.106433 4.772431 3.893303 34 H 2.650050 4.435215 5.188766 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063453 5.680927 3.226357 39 H 4.611131 7.203522 3.373345 7.386071 4.187606 40 H 4.581819 8.530249 2.162902 10.014640 5.867475 41 H 5.565295 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873569 4.810227 8.374186 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440644 44 H 3.132582 8.506062 5.763957 8.849562 1.081013 45 H 8.994416 2.702596 11.292866 2.164341 9.474754 46 H 7.864533 4.051346 8.925974 2.148186 7.686429 47 H 10.907912 5.048939 13.172289 3.409714 11.036787 48 H 10.014483 5.899607 11.226343 3.410425 9.560117 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747264 5.236944 6.895103 6.474608 7.219553 34 H 6.980633 6.633670 8.245477 7.953392 8.685366 35 H 6.244791 4.596371 7.173096 5.787500 6.985136 36 H 7.692341 6.284748 8.739640 7.524229 8.673953 37 H 6.527715 5.374636 7.590556 6.620334 7.638498 38 H 6.927985 5.495878 7.831756 6.592437 7.692277 39 H 8.742114 7.057001 9.650030 8.146783 9.392432 40 H 11.161098 10.312258 12.409101 11.648396 12.641515 41 H 11.164506 9.507711 12.112985 10.597555 11.862540 42 H 9.276516 8.867808 10.477185 10.116243 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867946 8.764425 10.700659 9.687597 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437471 41 H 13.013022 5.810847 6.567360 6.204316 5.485127 42 H 12.187016 4.674183 3.656003 2.544585 6.692943 43 H 6.607763 5.156996 4.584942 5.190090 5.964492 44 H 11.681357 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829742 5.822047 6.887354 6.744358 46 H 4.593725 5.575011 4.866895 6.222505 3.671445 47 H 2.674471 8.946557 7.720722 9.031962 8.214238 48 H 2.673212 8.048979 7.046029 8.555313 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944864 6.183327 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269132 4.181273 43 H 6.856008 5.696109 6.559567 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555938 6.652986 45 H 8.034728 6.818867 7.355851 9.205082 11.167745 46 H 5.409720 4.672029 4.714823 6.089713 9.581673 47 H 9.745071 8.545813 8.813014 10.686414 13.296515 48 H 7.740586 6.970204 6.780467 8.170886 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571695 9.171297 2.215356 10.154934 0.000000 46 H 8.520419 8.398573 4.799544 8.139906 4.297837 47 H 13.147964 11.231712 4.669499 11.549602 2.454409 48 H 10.575668 10.629209 6.335630 9.837443 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977672829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3424 3121. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 -0.000004126 -0.000002092 2 9 -0.000000235 -0.000002988 -0.000002124 3 9 0.000000246 0.000001961 -0.000002443 4 8 0.000000144 0.000001788 0.000000672 5 7 -0.000000304 -0.000001534 0.000003123 6 7 -0.000000001 -0.000000253 -0.000001266 7 7 -0.000000125 0.000000166 0.000004333 8 7 -0.000000315 -0.000001683 0.000005114 9 7 0.000000165 0.000003310 0.000002433 10 6 0.000000029 0.000000022 -0.000000262 11 6 0.000000039 -0.000000485 -0.000002343 12 6 -0.000000221 -0.000001878 0.000001340 13 6 0.000000045 0.000000535 -0.000000849 14 6 0.000000289 0.000001468 -0.000003795 15 6 -0.000000099 -0.000001395 -0.000001800 16 6 0.000000002 -0.000001010 -0.000001626 17 6 0.000000293 0.000002618 -0.000000586 18 6 -0.000000117 -0.000001517 -0.000000818 19 6 0.000000123 -0.000000562 -0.000002172 20 6 0.000000352 0.000003137 -0.000001155 21 6 -0.000000398 -0.000002594 0.000003443 22 6 -0.000000321 -0.000003689 -0.000001161 23 6 0.000000168 0.000001510 -0.000001937 24 6 -0.000000041 -0.000000501 -0.000000164 25 6 -0.000000271 0.000000080 0.000005547 26 6 -0.000000120 -0.000001729 0.000000303 27 6 0.000000203 0.000001745 0.000000049 28 6 -0.000000098 -0.000000754 0.000000908 29 6 0.000000230 0.000002717 0.000000781 30 6 0.000000027 0.000001473 0.000001163 31 6 0.000000245 0.000002489 0.000001813 32 1 -0.000000023 -0.000001726 -0.000003214 33 1 -0.000000248 -0.000001983 0.000001969 34 1 -0.000000326 -0.000003379 0.000000493 35 1 0.000000375 0.000002745 -0.000002999 36 1 0.000000353 0.000002100 -0.000004204 37 1 0.000000307 0.000001063 -0.000005293 38 1 0.000000067 0.000001941 0.000002165 39 1 0.000000361 0.000003852 0.000000042 40 1 -0.000000058 -0.000001814 -0.000002894 41 1 0.000000464 0.000004726 -0.000000879 42 1 -0.000000452 -0.000004028 0.000002582 43 1 -0.000000415 -0.000004979 -0.000001060 44 1 -0.000000154 0.000001225 0.000006764 45 1 -0.000000316 -0.000003455 0.000000056 46 1 0.000000234 0.000002668 -0.000000200 47 1 -0.000000205 -0.000001719 0.000001226 48 1 0.000000366 0.000004439 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000021 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 Trust test= 0.00D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00312 0.00487 0.00542 Eigenvalues --- 0.00727 0.00991 0.01331 0.01392 0.01544 Eigenvalues --- 0.01636 0.01806 0.01922 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02277 0.02340 Eigenvalues --- 0.02423 0.02466 0.02813 0.02991 0.03896 Eigenvalues --- 0.04499 0.04957 0.05164 0.05450 0.05628 Eigenvalues --- 0.05667 0.05837 0.05982 0.06616 0.06880 Eigenvalues --- 0.07744 0.07877 0.08401 0.09248 0.12722 Eigenvalues --- 0.14479 0.15276 0.15720 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16016 Eigenvalues --- 0.16023 0.16062 0.16124 0.16374 0.17374 Eigenvalues --- 0.17838 0.19018 0.19520 0.21026 0.21991 Eigenvalues --- 0.22455 0.22825 0.23185 0.23558 0.23861 Eigenvalues --- 0.24071 0.24536 0.24590 0.24886 0.24977 Eigenvalues --- 0.25079 0.25505 0.25986 0.26291 0.27048 Eigenvalues --- 0.27418 0.28421 0.29312 0.30257 0.31447 Eigenvalues --- 0.32200 0.33138 0.33498 0.33648 0.34360 Eigenvalues --- 0.34495 0.34568 0.34649 0.34861 0.35234 Eigenvalues --- 0.35355 0.35377 0.35415 0.35529 0.35603 Eigenvalues --- 0.35622 0.35703 0.35908 0.35995 0.36340 Eigenvalues --- 0.36803 0.40997 0.41612 0.42248 0.42389 Eigenvalues --- 0.42653 0.43338 0.45156 0.45343 0.45937 Eigenvalues --- 0.46436 0.46696 0.47043 0.47324 0.47461 Eigenvalues --- 0.48001 0.48369 0.49008 0.49998 0.51141 Eigenvalues --- 0.52326 0.53076 0.54610 0.55141 0.59111 Eigenvalues --- 0.62623 0.64440 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.21612455D-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= 1.41518501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.331948D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561559 -1.046821 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215343 8 7 0 -3.938274 3.410147 0.846285 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127738 0.707301 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120091 -1.965631 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976006 -1.369980 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064208 -0.543965 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242962 -0.014509 1.340708 48 1 0 5.450961 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162214 11.110557 5.013047 7.061836 28 C 6.062721 10.024850 13.530479 7.443849 8.885619 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329190 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637911 2.992527 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060817 6.605063 4.668829 3.130900 45 H 4.405046 8.662620 12.625256 6.917916 7.887941 46 H 4.927942 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509673 8.450715 9.721869 48 H 7.127422 10.038427 12.483573 6.420992 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981924 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837453 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036546 4.123305 9.901452 1.933710 39 H 5.242443 3.559117 4.831461 11.546911 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245135 9.945262 5.638850 7.038427 46 H 2.461048 6.383040 8.545061 5.654549 5.008135 47 H 5.844814 9.812764 11.704391 3.497487 8.886341 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128239 7.414607 5.156640 4.759713 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483034 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149143 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165435 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620575 7.161969 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173085 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470061 6.706898 2.674743 8.704364 8.043638 47 H 11.248065 11.131789 4.647523 12.615404 12.512359 48 H 9.895630 8.926788 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261155 27 C 8.382425 3.777856 9.803275 1.404065 8.287755 28 C 10.113045 4.392573 12.197016 2.426398 10.192284 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680928 3.226359 39 H 4.611132 7.203521 3.373345 7.386070 4.187609 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565296 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506061 5.763956 8.849564 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474741 46 H 7.864546 4.051346 8.925978 2.148186 7.686447 47 H 10.907904 5.048940 13.172287 3.409714 11.036777 48 H 10.014495 5.899607 11.226346 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236950 6.895098 6.474613 7.219554 34 H 6.980628 6.633673 8.245472 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495885 7.831753 6.592444 7.692279 39 H 8.742110 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312261 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477181 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764436 10.700654 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311897 4.500805 4.652687 3.455693 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810846 6.567360 6.204317 5.485125 42 H 12.187018 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822036 6.887346 6.744361 46 H 4.593725 5.575011 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720714 9.031955 8.214240 48 H 2.673212 8.048979 7.046038 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300358 42 H 6.157313 6.977076 4.550391 5.269132 4.181267 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818875 7.355843 9.205077 11.167743 46 H 5.409716 4.672019 4.714837 6.089719 9.581677 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465126 4.165545 9.284429 0.000000 45 H 11.571691 9.171286 2.215357 10.154920 0.000000 46 H 8.520423 8.398583 4.799545 8.139925 4.297837 47 H 13.147960 11.231705 4.669500 11.549593 2.454409 48 H 10.575671 10.629219 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977710824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2411. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2328 1755. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000004106 -0.000002175 2 9 -0.000000223 -0.000002994 -0.000002188 3 9 0.000000236 0.000001960 -0.000002446 4 8 0.000000174 0.000001852 0.000000688 5 7 -0.000000425 -0.000001656 0.000003266 6 7 -0.000000105 -0.000000248 -0.000001376 7 7 0.000000003 0.000000210 0.000004200 8 7 -0.000000227 -0.000001814 0.000005130 9 7 0.000000177 0.000003292 0.000002421 10 6 -0.000000003 0.000000018 -0.000000278 11 6 0.000000101 -0.000000497 -0.000002313 12 6 -0.000000188 -0.000001927 0.000001283 13 6 -0.000000010 0.000000539 -0.000000823 14 6 0.000000277 0.000001478 -0.000003793 15 6 -0.000000140 -0.000001394 -0.000001716 16 6 0.000000044 -0.000000987 -0.000001592 17 6 0.000000330 0.000002620 -0.000000551 18 6 -0.000000048 -0.000001518 -0.000000697 19 6 0.000000116 -0.000000555 -0.000002217 20 6 0.000000338 0.000003139 -0.000001167 21 6 -0.000000428 -0.000002475 0.000003408 22 6 -0.000000385 -0.000003701 -0.000001120 23 6 0.000000175 0.000001489 -0.000001885 24 6 -0.000000036 -0.000000507 -0.000000217 25 6 -0.000000375 0.000000139 0.000005577 26 6 -0.000000028 -0.000001695 0.000000339 27 6 0.000000238 0.000001750 -0.000000060 28 6 -0.000000064 -0.000000727 0.000000731 29 6 0.000000372 0.000002723 0.000000903 30 6 0.000000070 0.000001471 0.000001123 31 6 0.000000014 0.000002473 0.000001939 32 1 -0.000000020 -0.000001732 -0.000003212 33 1 -0.000000259 -0.000001965 0.000001959 34 1 -0.000000331 -0.000003372 0.000000496 35 1 0.000000367 0.000002737 -0.000002992 36 1 0.000000368 0.000002099 -0.000004204 37 1 0.000000306 0.000001061 -0.000005296 38 1 0.000000093 0.000001944 0.000002163 39 1 0.000000342 0.000003841 0.000000047 40 1 -0.000000062 -0.000001813 -0.000002901 41 1 0.000000454 0.000004725 -0.000000884 42 1 -0.000000440 -0.000004008 0.000002579 43 1 -0.000000386 -0.000004977 -0.000001067 44 1 -0.000000138 0.000001207 0.000006762 45 1 -0.000000347 -0.000003477 0.000000080 46 1 0.000000207 0.000002673 -0.000000182 47 1 -0.000000238 -0.000001733 0.000001228 48 1 0.000000336 0.000004439 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000038 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00311 0.00487 0.00542 Eigenvalues --- 0.00727 0.00991 0.01331 0.01391 0.01544 Eigenvalues --- 0.01638 0.01806 0.01922 0.02031 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02277 0.02339 Eigenvalues --- 0.02422 0.02466 0.02812 0.02992 0.03897 Eigenvalues --- 0.04508 0.04957 0.05164 0.05451 0.05628 Eigenvalues --- 0.05667 0.05845 0.05984 0.06618 0.06884 Eigenvalues --- 0.07743 0.07882 0.08402 0.09249 0.12718 Eigenvalues --- 0.14470 0.15267 0.15712 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16016 Eigenvalues --- 0.16023 0.16065 0.16125 0.16375 0.17379 Eigenvalues --- 0.17833 0.19010 0.19505 0.21038 0.21989 Eigenvalues --- 0.22452 0.22833 0.23185 0.23563 0.23854 Eigenvalues --- 0.24063 0.24534 0.24592 0.24902 0.24978 Eigenvalues --- 0.25075 0.25509 0.25987 0.26286 0.27063 Eigenvalues --- 0.27412 0.28422 0.29341 0.30260 0.31448 Eigenvalues --- 0.32209 0.33127 0.33482 0.33653 0.34360 Eigenvalues --- 0.34494 0.34567 0.34646 0.34860 0.35234 Eigenvalues --- 0.35353 0.35377 0.35422 0.35526 0.35606 Eigenvalues --- 0.35621 0.35703 0.35906 0.35996 0.36348 Eigenvalues --- 0.36808 0.40988 0.41644 0.42209 0.42358 Eigenvalues --- 0.42648 0.43353 0.45178 0.45343 0.45946 Eigenvalues --- 0.46444 0.46697 0.47052 0.47319 0.47455 Eigenvalues --- 0.47996 0.48368 0.49016 0.49988 0.51294 Eigenvalues --- 0.52370 0.53105 0.54615 0.55138 0.59097 Eigenvalues --- 0.62615 0.64416 1.22154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.51997910D-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= 1.41986210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 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0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.448888D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521397 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938274 3.410147 0.846283 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271886 -1.034817 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469663 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188476 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138317 -0.426537 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127741 0.707301 29 6 0 5.358909 -0.115972 -1.500378 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755489 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976005 -1.369981 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189161 4.403554 -0.905317 45 1 0 5.064209 -0.543971 2.339122 46 1 0 3.253681 -0.528096 -1.558716 47 1 0 7.242964 -0.014514 1.340708 48 1 0 5.450959 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805593 4.562099 6.340279 2.859919 1.361114 8 N 6.986644 4.557250 5.835109 4.799834 2.196684 9 N 9.349212 12.933413 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131279 5.174388 6.776325 25 C 6.931905 5.057954 6.174825 4.064918 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013045 7.061835 28 C 6.062722 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529274 12.338071 6.195647 8.250234 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765685 8.563774 10.369619 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894481 7.417951 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442483 4.960946 6.900120 2.520075 5.199011 36 H 4.846371 3.915284 5.432175 3.124238 5.125778 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637912 2.992531 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098986 6.059853 6.589621 44 H 7.884498 6.060818 6.605061 4.668828 3.130901 45 H 4.405046 8.662619 12.625257 6.917918 7.887945 46 H 4.927941 7.580334 10.212280 4.181625 6.528689 47 H 6.755973 10.860323 14.509674 8.450716 9.721871 48 H 7.127422 10.038425 12.483573 6.420990 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836094 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539500 16 C 5.548836 4.139089 4.254086 12.994161 2.566538 17 C 5.484105 3.630464 4.466747 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280697 3.858752 20 C 6.819287 4.602807 4.891211 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395705 5.194955 4.979762 14.531223 4.325179 24 C 2.452685 6.938164 8.890293 5.399669 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835583 6.807059 27 C 2.837453 6.983328 9.106193 4.835968 5.722199 28 C 4.879075 8.940559 10.899049 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079090 8.969868 11.069532 2.592846 8.037529 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272761 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901451 1.933710 39 H 5.242444 3.559114 4.831459 11.546912 2.716139 40 H 7.614853 5.836199 5.196410 15.126031 4.720002 41 H 7.550356 5.200612 5.515587 13.995637 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100911 8.245139 9.945266 5.638849 7.038429 46 H 2.461048 6.383036 8.545056 5.654548 5.008133 47 H 5.844815 9.812767 11.704394 3.497487 8.886342 48 H 4.853834 8.324306 10.556846 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580019 25 C 5.598196 3.472833 4.017855 6.504804 6.180392 26 C 6.160019 6.687635 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131766 28 C 7.355671 7.865529 9.434804 7.672026 5.972256 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492363 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909474 40 H 5.173022 5.056529 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426278 5.354414 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337550 6.752520 8.532579 6.954184 4.842848 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866073 48 H 7.060872 7.837434 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567217 4.128237 7.414608 5.156639 4.759711 26 C 9.123938 9.107438 2.503358 10.490177 10.477686 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772445 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838380 11.359643 31 C 11.873926 11.218381 5.693945 13.172069 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084468 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448550 4.657879 8.147883 5.913411 5.173082 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470059 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131791 4.647523 12.615404 12.512360 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218716 8.241949 0.000000 26 C 8.987509 3.009876 11.079728 1.404597 9.261158 27 C 8.382423 3.777857 9.803275 1.404065 8.287752 28 C 10.113046 4.392574 12.197016 2.426398 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312706 30 C 10.389895 5.209896 12.190080 2.806824 10.223382 31 C 11.663677 6.608817 13.463968 4.230180 11.362725 32 H 4.769408 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777075 6.106432 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933427 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373346 7.386071 4.187607 40 H 4.581815 8.530248 2.162902 10.014640 5.867472 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545238 1.080707 9.798919 2.938023 8.440644 44 H 3.132581 8.506062 5.763955 8.849564 1.081013 45 H 8.994408 2.702597 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925977 2.148186 7.686443 47 H 10.907906 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226345 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474611 7.219553 34 H 6.980629 6.633672 8.245473 7.953393 8.685365 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590559 6.620331 7.638497 38 H 6.927983 5.495883 7.831754 6.592442 7.692278 39 H 8.742112 7.057004 9.650029 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648397 12.641515 41 H 11.164505 9.507713 12.112984 10.597558 11.862541 42 H 9.276512 8.867812 10.477182 10.116247 10.869275 43 H 2.893369 4.318028 4.226339 5.310344 5.280368 44 H 9.867942 8.764434 10.700657 9.687606 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204317 5.485128 42 H 12.187016 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822040 6.887348 6.744360 46 H 4.593724 5.575011 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720716 9.031957 8.214239 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944865 6.183328 5.997489 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300358 42 H 6.157314 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559568 8.254975 9.369632 44 H 7.140046 8.291946 3.748266 4.555939 6.652982 45 H 8.034730 6.818873 7.355846 9.205080 11.167744 46 H 5.409717 4.672021 4.714834 6.089718 9.581675 47 H 9.745073 8.545817 8.813010 10.686411 13.296514 48 H 7.740583 6.970198 6.780475 8.170890 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571693 9.171289 2.215357 10.154925 0.000000 46 H 8.520423 8.398580 4.799545 8.139920 4.297837 47 H 13.147962 11.231706 4.669501 11.549596 2.454409 48 H 10.575671 10.629216 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978255687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1610 754. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 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 -0.000000331 -0.000004151 -0.000001967 2 9 -0.000000205 -0.000003015 -0.000001998 3 9 0.000000290 0.000001966 -0.000002427 4 8 0.000000129 0.000001811 0.000000692 5 7 -0.000000239 -0.000001551 0.000003042 6 7 0.000000128 -0.000000232 -0.000001178 7 7 -0.000000214 0.000000177 0.000004405 8 7 -0.000000393 -0.000001581 0.000005061 9 7 0.000000175 0.000003309 0.000002428 10 6 0.000000011 0.000000068 -0.000000274 11 6 0.000000035 -0.000000494 -0.000002378 12 6 -0.000000224 -0.000001837 0.000001304 13 6 0.000000106 0.000000550 -0.000000923 14 6 0.000000288 0.000001475 -0.000003798 15 6 0.000000018 -0.000001364 -0.000001867 16 6 -0.000000015 -0.000000993 -0.000001697 17 6 0.000000249 0.000002612 -0.000000596 18 6 -0.000000095 -0.000001502 -0.000000918 19 6 -0.000000002 -0.000000564 -0.000002288 20 6 0.000000335 0.000003116 -0.000001081 21 6 -0.000000328 -0.000002650 0.000003470 22 6 -0.000000266 -0.000003657 -0.000001311 23 6 0.000000234 0.000001519 -0.000001923 24 6 -0.000000074 -0.000000514 -0.000000141 25 6 -0.000000168 0.000000041 0.000005500 26 6 -0.000000292 -0.000001759 0.000000220 27 6 0.000000077 0.000001709 0.000000234 28 6 -0.000000139 -0.000000795 0.000001105 29 6 0.000000039 0.000002701 0.000000680 30 6 -0.000000002 0.000001459 0.000001236 31 6 0.000000489 0.000002554 0.000001705 32 1 -0.000000043 -0.000001749 -0.000003186 33 1 -0.000000258 -0.000001990 0.000001970 34 1 -0.000000328 -0.000003396 0.000000527 35 1 0.000000370 0.000002743 -0.000002986 36 1 0.000000353 0.000002100 -0.000004202 37 1 0.000000309 0.000001057 -0.000005292 38 1 0.000000086 0.000001920 0.000002165 39 1 0.000000349 0.000003844 0.000000060 40 1 -0.000000052 -0.000001813 -0.000002891 41 1 0.000000469 0.000004722 -0.000000857 42 1 -0.000000491 -0.000004057 0.000002653 43 1 -0.000000424 -0.000004981 -0.000001067 44 1 -0.000000165 0.000001227 0.000006771 45 1 -0.000000308 -0.000003450 0.000000026 46 1 0.000000285 0.000002673 -0.000000177 47 1 -0.000000162 -0.000001706 0.000001226 48 1 0.000000394 0.000004447 0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000034 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 Trust test= 0.00D+00 RLast= 5.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00310 0.00487 0.00542 Eigenvalues --- 0.00727 0.00991 0.01331 0.01390 0.01544 Eigenvalues --- 0.01637 0.01806 0.01923 0.02031 0.02043 Eigenvalues --- 0.02110 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02236 0.02257 0.02266 0.02277 0.02339 Eigenvalues --- 0.02423 0.02467 0.02814 0.02993 0.03897 Eigenvalues --- 0.04512 0.04956 0.05164 0.05452 0.05628 Eigenvalues --- 0.05667 0.05849 0.05986 0.06623 0.06883 Eigenvalues --- 0.07741 0.07884 0.08403 0.09248 0.12721 Eigenvalues --- 0.14477 0.15269 0.15713 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16016 Eigenvalues --- 0.16023 0.16064 0.16124 0.16375 0.17380 Eigenvalues --- 0.17843 0.19010 0.19522 0.21040 0.21991 Eigenvalues --- 0.22454 0.22833 0.23186 0.23561 0.23856 Eigenvalues --- 0.24067 0.24546 0.24594 0.24895 0.24977 Eigenvalues --- 0.25071 0.25510 0.25991 0.26288 0.27063 Eigenvalues --- 0.27414 0.28427 0.29321 0.30261 0.31460 Eigenvalues --- 0.32177 0.33136 0.33463 0.33646 0.34362 Eigenvalues --- 0.34494 0.34567 0.34652 0.34859 0.35240 Eigenvalues --- 0.35352 0.35377 0.35422 0.35527 0.35607 Eigenvalues --- 0.35619 0.35700 0.35912 0.35998 0.36322 Eigenvalues --- 0.36832 0.41006 0.41619 0.42285 0.42478 Eigenvalues --- 0.42670 0.43337 0.45168 0.45339 0.45919 Eigenvalues --- 0.46407 0.46695 0.47038 0.47340 0.47456 Eigenvalues --- 0.48006 0.48365 0.48977 0.50014 0.51265 Eigenvalues --- 0.52325 0.53109 0.54612 0.55141 0.59135 Eigenvalues --- 0.62605 0.64465 1.22167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.77793787D-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= 1.41630927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 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0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.294826D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790691 -0.215343 8 7 0 -3.938274 3.410147 0.846286 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399519 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186500 -3.168902 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905314 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242963 -0.014510 1.340708 48 1 0 5.450960 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984335 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731849 4.208838 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110557 5.013046 7.061837 28 C 6.062721 10.024850 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099167 31 C 8.182439 11.784238 14.765685 8.563775 10.369621 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766017 5.401297 42 H 5.637911 2.992528 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917916 7.887942 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483573 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134711 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566538 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983331 9.106195 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515384 7.935303 29 C 4.221949 8.043982 10.216555 3.514522 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066576 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036546 4.123305 9.901453 1.933710 39 H 5.242443 3.559117 4.831462 11.546911 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245135 9.945263 5.638850 7.038427 46 H 2.461048 6.383040 8.545061 5.654549 5.008135 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472196 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114126 4.741284 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128240 7.414608 5.156640 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161968 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147883 5.913411 5.173086 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470061 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131789 4.647523 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241949 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261156 27 C 8.382425 3.777856 9.803275 1.404065 8.287755 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230181 11.362726 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529825 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386070 4.187610 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565297 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873566 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925978 2.148186 7.686447 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226346 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245472 7.953394 8.685366 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284745 8.739641 7.524227 8.673953 37 H 6.527719 5.374630 7.590559 6.620329 7.638497 38 H 6.927982 5.495885 7.831753 6.592444 7.692279 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477181 10.116249 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764437 10.700655 9.687609 10.624596 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311897 4.500805 4.652688 3.455694 40 H 14.000617 4.536961 6.138541 4.707790 6.437473 41 H 13.013022 5.810846 6.567360 6.204318 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822037 6.887345 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720715 9.031955 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818874 7.355844 9.205077 11.167743 46 H 5.409716 4.672018 4.714837 6.089718 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740582 6.970196 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171286 2.215357 10.154921 0.000000 46 H 8.520423 8.398583 4.799545 8.139925 4.297837 47 H 13.147960 11.231705 4.669500 11.549594 2.454410 48 H 10.575671 10.629219 6.335631 9.837462 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977531713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000004131 -0.000002058 2 9 -0.000000179 -0.000003024 -0.000002004 3 9 0.000000272 0.000001964 -0.000002431 4 8 0.000000146 0.000001860 0.000000708 5 7 -0.000000262 -0.000001598 0.000003044 6 7 0.000000008 -0.000000248 -0.000001214 7 7 -0.000000134 0.000000190 0.000004337 8 7 -0.000000347 -0.000001639 0.000005037 9 7 0.000000159 0.000003298 0.000002434 10 6 0.000000001 0.000000031 -0.000000272 11 6 0.000000043 -0.000000484 -0.000002346 12 6 -0.000000232 -0.000001878 0.000001280 13 6 0.000000086 0.000000566 -0.000000870 14 6 0.000000284 0.000001474 -0.000003797 15 6 -0.000000080 -0.000001380 -0.000001854 16 6 -0.000000027 -0.000000967 -0.000001750 17 6 0.000000262 0.000002614 -0.000000576 18 6 -0.000000087 -0.000001509 -0.000000847 19 6 0.000000032 -0.000000563 -0.000002261 20 6 0.000000317 0.000003115 -0.000001092 21 6 -0.000000371 -0.000002595 0.000003502 22 6 -0.000000274 -0.000003672 -0.000001209 23 6 0.000000232 0.000001513 -0.000001924 24 6 -0.000000019 -0.000000506 -0.000000154 25 6 -0.000000241 0.000000046 0.000005564 26 6 -0.000000208 -0.000001734 0.000000218 27 6 0.000000137 0.000001719 0.000000174 28 6 -0.000000116 -0.000000776 0.000001031 29 6 0.000000125 0.000002704 0.000000708 30 6 -0.000000008 0.000001451 0.000001233 31 6 0.000000372 0.000002542 0.000001758 32 1 -0.000000033 -0.000001746 -0.000003192 33 1 -0.000000262 -0.000001974 0.000001965 34 1 -0.000000331 -0.000003389 0.000000516 35 1 0.000000370 0.000002740 -0.000002990 36 1 0.000000363 0.000002100 -0.000004202 37 1 0.000000308 0.000001061 -0.000005292 38 1 0.000000098 0.000001926 0.000002163 39 1 0.000000346 0.000003840 0.000000058 40 1 -0.000000048 -0.000001813 -0.000002893 41 1 0.000000467 0.000004724 -0.000000869 42 1 -0.000000476 -0.000004032 0.000002628 43 1 -0.000000416 -0.000004981 -0.000001067 44 1 -0.000000153 0.000001203 0.000006781 45 1 -0.000000307 -0.000003460 0.000000045 46 1 0.000000263 0.000002681 -0.000000197 47 1 -0.000000180 -0.000001716 0.000001207 48 1 0.000000392 0.000004453 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000018 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 Trust test= 0.00D+00 RLast= 5.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00313 0.00487 0.00542 Eigenvalues --- 0.00727 0.00991 0.01331 0.01390 0.01543 Eigenvalues --- 0.01638 0.01806 0.01923 0.02031 0.02043 Eigenvalues --- 0.02110 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02236 0.02257 0.02266 0.02277 0.02338 Eigenvalues --- 0.02423 0.02467 0.02812 0.02994 0.03898 Eigenvalues --- 0.04522 0.04957 0.05164 0.05453 0.05628 Eigenvalues --- 0.05667 0.05855 0.05986 0.06625 0.06882 Eigenvalues --- 0.07743 0.07888 0.08404 0.09248 0.12720 Eigenvalues --- 0.14471 0.15269 0.15712 0.15984 0.15999 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16016 Eigenvalues --- 0.16024 0.16064 0.16122 0.16376 0.17381 Eigenvalues --- 0.17837 0.19010 0.19512 0.21041 0.21991 Eigenvalues --- 0.22452 0.22822 0.23191 0.23560 0.23858 Eigenvalues --- 0.24066 0.24539 0.24592 0.24892 0.24977 Eigenvalues --- 0.25078 0.25512 0.25991 0.26290 0.27057 Eigenvalues --- 0.27412 0.28427 0.29338 0.30266 0.31470 Eigenvalues --- 0.32187 0.33149 0.33455 0.33651 0.34363 Eigenvalues --- 0.34494 0.34567 0.34654 0.34858 0.35243 Eigenvalues --- 0.35353 0.35377 0.35422 0.35528 0.35608 Eigenvalues --- 0.35620 0.35703 0.35914 0.36000 0.36319 Eigenvalues --- 0.36822 0.41000 0.41611 0.42277 0.42473 Eigenvalues --- 0.42703 0.43338 0.45156 0.45334 0.45925 Eigenvalues --- 0.46428 0.46695 0.47038 0.47337 0.47460 Eigenvalues --- 0.48009 0.48363 0.48950 0.50011 0.51255 Eigenvalues --- 0.52321 0.53109 0.54609 0.55142 0.59129 Eigenvalues --- 0.62577 0.64472 1.22184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.26261006D-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= 1.42525138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68976 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.461546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561557 -1.046822 1.719229 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807809 0.398150 -1.194913 5 7 0 -2.256766 1.996809 0.866898 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030651 2.790689 -0.215348 8 7 0 -3.938272 3.410149 0.846281 9 7 0 8.794284 0.587416 -1.735572 10 6 0 -1.523848 -0.145814 -0.105967 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829452 1.089770 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439401 -0.163295 -1.786866 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271886 -1.034818 0.121720 20 6 0 -4.766101 -0.362168 -2.155098 21 6 0 -3.399939 2.371781 1.469661 22 6 0 2.418164 -1.093337 2.365035 23 6 0 -5.660591 -0.795970 -1.188475 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068444 3.618054 -0.172512 26 6 0 5.138318 -0.426544 1.262540 27 6 0 4.131928 -0.414759 -0.932653 28 6 0 6.369652 -0.127747 0.707301 29 6 0 5.358908 -0.115964 -1.500377 30 6 0 6.490981 0.030039 -0.683439 31 6 0 7.755490 0.336301 -1.260645 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388115 1.150033 1.199534 34 1 0 -1.755026 0.369031 2.022853 35 1 0 -0.120090 -1.965633 -1.733753 36 1 0 -1.752158 -2.572911 -1.399518 37 1 0 -0.343170 -3.381839 -0.694653 38 1 0 -1.067677 1.334295 -1.263733 39 1 0 -2.718110 0.171286 -2.524768 40 1 0 -5.976005 -1.369981 0.872877 41 1 0 -5.106238 -0.186501 -3.168900 42 1 0 -3.783537 1.870535 2.347724 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189160 4.403553 -0.905321 45 1 0 5.064211 -0.543983 2.339121 46 1 0 3.253679 -0.528084 -1.558714 47 1 0 7.242966 -0.014526 1.340708 48 1 0 5.450957 0.006093 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899468 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944874 7 N 5.805594 4.562100 6.340280 2.859919 1.361114 8 N 6.986645 4.557252 5.835111 4.799834 2.196684 9 N 9.349213 12.933413 15.822789 9.619165 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431509 5.731849 4.208838 1.345650 22 C 1.710372 6.014673 10.140945 5.030374 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931906 5.057955 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415671 6.486573 7.792075 27 C 4.985240 8.162211 11.110556 5.013043 7.061830 28 C 6.062721 10.024849 13.530480 7.443852 8.885623 29 C 6.297772 9.529273 12.338070 6.195645 8.250229 30 C 6.763725 10.391629 13.503820 7.325944 9.099165 31 C 8.182440 11.784236 14.765686 8.563775 10.369618 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169925 3.894481 7.417952 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442483 4.960946 6.900120 2.520074 5.199011 36 H 4.846371 3.915284 5.432175 3.124237 5.125779 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637913 2.992533 5.760324 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059854 6.589622 44 H 7.884499 6.060819 6.605063 4.668828 3.130901 45 H 4.405046 8.662620 12.625258 6.917922 7.887951 46 H 4.927941 7.580332 10.212278 4.181620 6.528681 47 H 6.755973 10.860323 14.509676 8.450719 9.721875 48 H 7.127422 10.038424 12.483572 6.420986 8.672659 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150996 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539501 16 C 5.548836 4.139090 4.254088 12.994161 2.566538 17 C 5.484106 3.630464 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428346 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819287 4.602807 4.891212 13.600065 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512920 22 C 2.318871 6.444842 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995553 9.862960 4.835584 6.807061 27 C 2.837452 6.983323 9.106188 4.835969 5.722197 28 C 4.879075 8.940561 10.899052 3.515385 7.935305 29 C 4.221949 8.043974 10.216547 3.514523 7.022649 30 C 5.079090 8.969867 11.069531 2.592847 8.037529 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754237 11.014901 2.759747 37 H 3.183572 6.416964 7.837751 10.016564 3.494626 38 H 3.848403 2.036544 4.123305 9.901452 1.933710 39 H 5.242444 3.559114 4.831460 11.546913 2.716139 40 H 7.614853 5.836200 5.196413 15.126031 4.720002 41 H 7.550356 5.200612 5.515588 13.995638 4.713463 42 H 6.480330 3.238616 2.156081 13.286131 3.897750 43 H 3.361928 7.264605 8.658299 7.724211 5.755657 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245146 9.945273 5.638850 7.038431 46 H 2.461048 6.383026 8.545048 5.654549 5.008130 47 H 5.844815 9.812773 11.704398 3.497487 8.886345 48 H 4.853834 8.324297 10.556837 3.495645 7.400306 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410046 22 C 3.907408 4.485168 6.150277 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687637 8.310161 6.611694 4.721863 27 C 5.227046 6.045787 7.131982 5.283655 4.131765 28 C 7.355671 7.865531 9.434805 7.672026 5.972255 29 C 6.590749 7.325667 8.410755 6.556571 5.515998 30 C 7.549329 8.154403 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719246 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752524 8.532581 6.954182 4.842847 46 H 4.582163 5.547603 6.332905 4.472201 3.733362 47 H 8.292694 8.715600 10.397211 8.667875 6.866073 48 H 7.060872 7.837429 8.700666 6.854971 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924966 4.114128 4.741283 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128238 7.414608 5.156641 4.759712 26 C 9.123938 9.107440 2.503358 10.490178 10.477687 27 C 8.196525 7.623512 2.482287 9.483032 8.981762 28 C 10.336043 10.121248 3.772444 11.691497 11.500143 29 C 9.523870 8.803100 3.759310 10.793020 10.149142 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308063 4.620576 7.161968 3.951120 5.121113 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448551 4.657880 8.147883 5.913412 5.173084 45 H 9.206929 9.459393 2.733616 10.582660 10.810463 46 H 7.470057 6.706895 2.674743 8.704361 8.043636 47 H 11.248067 11.131793 4.647523 12.615405 12.512362 48 H 9.895627 8.926785 4.628930 11.105510 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241948 0.000000 26 C 8.987511 3.009875 11.079729 1.404596 9.261161 27 C 8.382418 3.777856 9.803274 1.404065 8.287747 28 C 10.113048 4.392573 12.197017 2.426398 10.192289 29 C 9.577442 4.954255 11.044865 2.426744 9.312700 30 C 10.389894 5.209895 12.190080 2.806824 10.223380 31 C 11.663676 6.608818 13.463969 4.230181 11.362723 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298594 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739955 5.586809 5.063452 5.680928 3.226358 39 H 4.611132 7.203523 3.373345 7.386072 4.187607 40 H 4.581817 8.530248 2.162902 10.014640 5.867473 41 H 5.565295 9.384210 2.144957 9.807371 5.254101 42 H 1.081383 6.873567 4.810227 8.374184 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440645 44 H 3.132581 8.506063 5.763956 8.849564 1.081013 45 H 8.994414 2.702597 11.292866 2.164341 9.474753 46 H 7.864534 4.051346 8.925976 2.148186 7.686433 47 H 10.907910 5.048940 13.172289 3.409714 11.036786 48 H 10.014485 5.899608 11.226344 3.410425 9.560120 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747263 5.236944 6.895102 6.474607 7.219552 34 H 6.980631 6.633669 8.245474 7.953391 8.685365 35 H 6.244792 4.596371 7.173097 5.787500 6.985136 36 H 7.692341 6.284747 8.739640 7.524229 8.673953 37 H 6.527716 5.374635 7.590557 6.620333 7.638498 38 H 6.927986 5.495880 7.831756 6.592439 7.692278 39 H 8.742114 7.057003 9.650031 8.146785 9.392433 40 H 11.161097 10.312259 12.409101 11.648396 12.641515 41 H 11.164507 9.507713 12.112986 10.597557 11.862542 42 H 9.276514 8.867808 10.477183 10.116243 10.869273 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867946 8.764428 10.700659 9.687600 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218728 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204316 5.485128 42 H 12.187016 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584943 5.190089 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822045 6.887352 6.744358 46 H 4.593725 5.575011 4.866895 6.222504 3.671444 47 H 2.674472 8.946558 7.720720 9.031959 8.214239 48 H 2.673213 8.048979 7.046029 8.555312 5.969178 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944866 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157315 6.977078 4.550392 5.269133 4.181271 43 H 6.856008 5.696109 6.559569 8.254975 9.369631 44 H 7.140046 8.291946 3.748266 4.555939 6.652984 45 H 8.034729 6.818869 7.355851 9.205083 11.167744 46 H 5.409719 4.672027 4.714826 6.089715 9.581674 47 H 9.745072 8.545814 8.813014 10.686414 13.296515 48 H 7.740585 6.970203 6.780470 8.170888 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284431 0.000000 45 H 11.571695 9.171294 2.215357 10.154933 0.000000 46 H 8.520421 8.398574 4.799545 8.139910 4.297837 47 H 13.147964 11.231710 4.669500 11.549602 2.454410 48 H 10.575670 10.629210 6.335631 9.837447 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977416617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000350 -0.000004164 -0.000001953 2 9 -0.000000176 -0.000003033 -0.000001903 3 9 0.000000313 0.000001969 -0.000002416 4 8 0.000000123 0.000001820 0.000000706 5 7 -0.000000149 -0.000001486 0.000002899 6 7 0.000000108 -0.000000239 -0.000001140 7 7 -0.000000278 0.000000188 0.000004454 8 7 -0.000000440 -0.000001517 0.000005038 9 7 0.000000306 0.000003340 0.000002371 10 6 0.000000037 0.000000053 -0.000000275 11 6 0.000000022 -0.000000478 -0.000002372 12 6 -0.000000236 -0.000001843 0.000001321 13 6 0.000000168 0.000000571 -0.000000926 14 6 0.000000295 0.000001476 -0.000003800 15 6 0.000000020 -0.000001357 -0.000001917 16 6 -0.000000072 -0.000000983 -0.000001781 17 6 0.000000198 0.000002609 -0.000000631 18 6 -0.000000158 -0.000001515 -0.000000988 19 6 -0.000000036 -0.000000570 -0.000002290 20 6 0.000000324 0.000003104 -0.000001041 21 6 -0.000000366 -0.000002706 0.000003552 22 6 -0.000000242 -0.000003650 -0.000001274 23 6 0.000000249 0.000001532 -0.000001966 24 6 -0.000000034 -0.000000506 -0.000000122 25 6 -0.000000073 -0.000000031 0.000005487 26 6 -0.000000192 -0.000001732 0.000000183 27 6 0.000000142 0.000001721 0.000000196 28 6 -0.000000108 -0.000000748 0.000000810 29 6 0.000000307 0.000002731 0.000000810 30 6 0.000000228 0.000001510 0.000001169 31 6 -0.000000187 0.000002393 0.000002002 32 1 -0.000000041 -0.000001748 -0.000003183 33 1 -0.000000263 -0.000001994 0.000001971 34 1 -0.000000330 -0.000003399 0.000000534 35 1 0.000000369 0.000002741 -0.000002986 36 1 0.000000352 0.000002101 -0.000004202 37 1 0.000000308 0.000001058 -0.000005291 38 1 0.000000085 0.000001914 0.000002163 39 1 0.000000355 0.000003845 0.000000065 40 1 -0.000000043 -0.000001813 -0.000002887 41 1 0.000000478 0.000004722 -0.000000851 42 1 -0.000000500 -0.000004068 0.000002667 43 1 -0.000000423 -0.000004982 -0.000001044 44 1 -0.000000174 0.000001228 0.000006779 45 1 -0.000000310 -0.000003453 0.000000047 46 1 0.000000264 0.000002674 -0.000000196 47 1 -0.000000232 -0.000001723 0.000001210 48 1 0.000000359 0.000004439 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000032 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00312 0.00487 0.00542 Eigenvalues --- 0.00727 0.00991 0.01331 0.01390 0.01544 Eigenvalues --- 0.01638 0.01806 0.01923 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02277 0.02338 Eigenvalues --- 0.02423 0.02467 0.02813 0.02993 0.03896 Eigenvalues --- 0.04525 0.04956 0.05164 0.05453 0.05628 Eigenvalues --- 0.05667 0.05861 0.05988 0.06630 0.06884 Eigenvalues --- 0.07744 0.07890 0.08404 0.09247 0.12722 Eigenvalues --- 0.14478 0.15272 0.15709 0.15984 0.15999 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16017 Eigenvalues --- 0.16023 0.16063 0.16121 0.16376 0.17382 Eigenvalues --- 0.17848 0.19011 0.19533 0.21036 0.21991 Eigenvalues --- 0.22452 0.22820 0.23190 0.23559 0.23855 Eigenvalues --- 0.24073 0.24545 0.24588 0.24885 0.24977 Eigenvalues --- 0.25079 0.25515 0.25992 0.26297 0.27062 Eigenvalues --- 0.27418 0.28437 0.29318 0.30265 0.31489 Eigenvalues --- 0.32183 0.33156 0.33440 0.33656 0.34364 Eigenvalues --- 0.34494 0.34566 0.34657 0.34857 0.35236 Eigenvalues --- 0.35353 0.35376 0.35421 0.35529 0.35608 Eigenvalues --- 0.35622 0.35704 0.35918 0.36000 0.36328 Eigenvalues --- 0.36827 0.41001 0.41605 0.42244 0.42416 Eigenvalues --- 0.42701 0.43353 0.45142 0.45353 0.45947 Eigenvalues --- 0.46407 0.46697 0.47041 0.47331 0.47468 Eigenvalues --- 0.48021 0.48360 0.48920 0.50009 0.51168 Eigenvalues --- 0.52295 0.53094 0.54602 0.55146 0.59159 Eigenvalues --- 0.62557 0.64503 1.22134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.85578250D-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= 1.41586902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 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2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 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-0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.396368D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215344 8 7 0 -3.938273 3.410148 0.846285 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501018 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172507 26 6 0 5.138316 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150031 1.199536 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976006 -1.369980 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014510 1.340708 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340281 2.859919 1.361114 8 N 6.986643 4.557249 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619164 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732533 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174387 6.776324 25 C 6.931904 5.057954 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792070 27 C 4.985240 8.162213 11.110556 5.013046 7.061835 28 C 6.062721 10.024850 13.530478 7.443849 8.885618 29 C 6.297772 9.529276 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784238 14.765684 8.563774 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432173 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589619 44 H 7.884497 6.060818 6.605064 4.668828 3.130901 45 H 4.405046 8.662619 12.625255 6.917916 7.887941 46 H 4.927941 7.580336 10.212279 4.181626 6.528691 47 H 6.755972 10.860323 14.509673 8.450714 9.721868 48 H 7.127422 10.038427 12.483572 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280697 3.858752 20 C 6.819286 4.602809 4.891213 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194957 4.979763 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995546 9.862955 4.835584 6.807058 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940556 10.899047 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592847 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924193 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242442 3.559117 4.831461 11.546911 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550354 5.200614 5.515589 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264602 8.658297 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245134 9.945262 5.638850 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844814 9.812764 11.704390 3.497487 8.886341 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337549 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128239 7.414607 5.156640 4.759714 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237148 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620576 7.161969 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657882 8.147881 5.913412 5.173085 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218718 8.241947 0.000000 26 C 8.987507 3.009875 11.079727 1.404596 9.261154 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113044 4.392573 12.197015 2.426397 10.192283 29 C 9.577448 4.954255 11.044866 2.426744 9.312706 30 C 10.389895 5.209895 12.190079 2.806824 10.223381 31 C 11.663677 6.608817 13.463968 4.230180 11.362724 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386070 4.187609 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565296 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132582 8.506060 5.763957 8.849563 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474741 46 H 7.864545 4.051346 8.925978 2.148186 7.686445 47 H 10.907904 5.048940 13.172286 3.409714 11.036777 48 H 10.014494 5.899607 11.226346 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236949 6.895098 6.474612 7.219553 34 H 6.980628 6.633673 8.245472 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638498 38 H 6.927981 5.495884 7.831752 6.592443 7.692278 39 H 8.742110 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164503 9.507712 12.112982 10.597556 11.862539 42 H 9.276510 8.867813 10.477181 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764435 10.700653 9.687607 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311897 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707790 6.437472 41 H 13.013021 5.810846 6.567360 6.204317 5.485126 42 H 12.187017 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190087 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822036 6.887345 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671441 47 H 2.674471 8.946558 7.720714 9.031955 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254973 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652983 45 H 8.034731 6.818874 7.355843 9.205077 11.167743 46 H 5.409716 4.672020 4.714836 6.089718 9.581676 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465126 4.165545 9.284428 0.000000 45 H 11.571690 9.171286 2.215357 10.154920 0.000000 46 H 8.520423 8.398582 4.799545 8.139923 4.297837 47 H 13.147960 11.231705 4.669500 11.549592 2.454409 48 H 10.575670 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978049047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2635 201. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000396 -0.000004173 -0.000001878 2 9 -0.000000154 -0.000003043 -0.000001907 3 9 0.000000316 0.000001969 -0.000002413 4 8 0.000000125 0.000001868 0.000000713 5 7 -0.000000174 -0.000001457 0.000002811 6 7 0.000000167 -0.000000238 -0.000001023 7 7 -0.000000275 0.000000182 0.000004475 8 7 -0.000000512 -0.000001530 0.000005079 9 7 0.000000260 0.000003318 0.000002388 10 6 0.000000042 0.000000061 -0.000000280 11 6 -0.000000017 -0.000000507 -0.000002383 12 6 -0.000000269 -0.000001838 0.000001308 13 6 0.000000156 0.000000575 -0.000000896 14 6 0.000000286 0.000001476 -0.000003807 15 6 0.000000076 -0.000001324 -0.000002017 16 6 -0.000000065 -0.000000970 -0.000001794 17 6 0.000000182 0.000002613 -0.000000643 18 6 -0.000000227 -0.000001503 -0.000001105 19 6 -0.000000035 -0.000000570 -0.000002287 20 6 0.000000331 0.000003102 -0.000001032 21 6 -0.000000334 -0.000002742 0.000003605 22 6 -0.000000163 -0.000003638 -0.000001293 23 6 0.000000236 0.000001531 -0.000001985 24 6 -0.000000039 -0.000000521 -0.000000073 25 6 0.000000033 -0.000000072 0.000005443 26 6 -0.000000263 -0.000001730 0.000000181 27 6 0.000000096 0.000001695 0.000000226 28 6 -0.000000139 -0.000000765 0.000000957 29 6 0.000000184 0.000002702 0.000000755 30 6 0.000000173 0.000001491 0.000001176 31 6 0.000000089 0.000002481 0.000001885 32 1 -0.000000052 -0.000001760 -0.000003169 33 1 -0.000000263 -0.000001988 0.000001968 34 1 -0.000000337 -0.000003408 0.000000534 35 1 0.000000369 0.000002744 -0.000002982 36 1 0.000000357 0.000002101 -0.000004201 37 1 0.000000308 0.000001059 -0.000005287 38 1 0.000000107 0.000001904 0.000002167 39 1 0.000000350 0.000003836 0.000000073 40 1 -0.000000039 -0.000001814 -0.000002880 41 1 0.000000475 0.000004723 -0.000000856 42 1 -0.000000505 -0.000004034 0.000002659 43 1 -0.000000418 -0.000004988 -0.000001035 44 1 -0.000000189 0.000001230 0.000006782 45 1 -0.000000307 -0.000003464 0.000000042 46 1 0.000000280 0.000002687 -0.000000190 47 1 -0.000000193 -0.000001722 0.000001223 48 1 0.000000369 0.000004451 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000033 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00486 0.00541 Eigenvalues --- 0.00727 0.00991 0.01331 0.01390 0.01543 Eigenvalues --- 0.01639 0.01806 0.01924 0.02031 0.02043 Eigenvalues --- 0.02110 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02338 Eigenvalues --- 0.02423 0.02467 0.02813 0.02993 0.03897 Eigenvalues --- 0.04534 0.04957 0.05162 0.05454 0.05628 Eigenvalues --- 0.05667 0.05866 0.05990 0.06631 0.06884 Eigenvalues --- 0.07744 0.07893 0.08405 0.09247 0.12721 Eigenvalues --- 0.14478 0.15277 0.15716 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16023 0.16062 0.16121 0.16377 0.17389 Eigenvalues --- 0.17841 0.19010 0.19522 0.21048 0.21993 Eigenvalues --- 0.22451 0.22827 0.23194 0.23558 0.23864 Eigenvalues --- 0.24080 0.24550 0.24582 0.24873 0.24977 Eigenvalues --- 0.25082 0.25519 0.25992 0.26299 0.27070 Eigenvalues --- 0.27424 0.28446 0.29336 0.30272 0.31504 Eigenvalues --- 0.32201 0.33169 0.33438 0.33658 0.34367 Eigenvalues --- 0.34494 0.34566 0.34659 0.34857 0.35239 Eigenvalues --- 0.35354 0.35377 0.35418 0.35531 0.35607 Eigenvalues --- 0.35624 0.35705 0.35919 0.35999 0.36319 Eigenvalues --- 0.36818 0.40997 0.41589 0.42255 0.42409 Eigenvalues --- 0.42734 0.43346 0.45123 0.45372 0.45940 Eigenvalues --- 0.46438 0.46697 0.47033 0.47325 0.47469 Eigenvalues --- 0.48026 0.48375 0.48900 0.50033 0.51022 Eigenvalues --- 0.52292 0.53070 0.54586 0.55150 0.59183 Eigenvalues --- 0.62542 0.64514 1.22107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.82606118D-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= 1.41985856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 -0.00000 0.00000 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0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.442368D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521396 4 8 0 -0.807809 0.398151 -1.194913 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938272 3.410149 0.846282 9 7 0 8.794284 0.587415 -1.735571 10 6 0 -1.523848 -0.145814 -0.105967 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399939 2.371780 1.469662 22 6 0 2.418164 -1.093337 2.365033 23 6 0 -5.660591 -0.795969 -1.188475 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068443 3.618054 -0.172510 26 6 0 5.138316 -0.426537 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369650 -0.127741 0.707302 29 6 0 5.358909 -0.115971 -1.500378 30 6 0 6.490981 0.030039 -0.683439 31 6 0 7.755490 0.336301 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150031 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120091 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718110 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872876 41 1 0 -5.106238 -0.186499 -3.168899 42 1 0 -3.783538 1.870533 2.347724 43 1 0 3.092351 -1.056910 3.208878 44 1 0 -3.189158 4.403554 -0.905318 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242963 -0.014514 1.340709 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944874 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986644 4.557252 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764469 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131278 5.174388 6.776324 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687810 8.733906 12.415669 6.486570 7.792071 27 C 4.985240 8.162212 11.110557 5.013046 7.061833 28 C 6.062721 10.024848 13.530479 7.443850 8.885619 29 C 6.297772 9.529275 12.338071 6.195648 8.250233 30 C 6.763725 10.391630 13.503820 7.325944 9.099165 31 C 8.182439 11.784236 14.765686 8.563775 10.369618 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417952 2.544572 2.078348 34 H 3.160366 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915284 5.432174 3.124238 5.125778 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992532 5.760323 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589620 44 H 7.884498 6.060820 6.605064 4.668827 3.130900 45 H 4.405045 8.662618 12.625255 6.917917 7.887943 46 H 4.927942 7.580335 10.212280 4.181625 6.528688 47 H 6.755972 10.860322 14.509674 8.450716 9.721869 48 H 7.127422 10.038426 12.483574 6.420990 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254088 12.994161 2.566539 17 C 5.484106 3.630465 4.466747 12.256805 2.548544 18 C 1.377974 6.117375 7.906020 6.863425 4.428345 19 C 6.873089 5.025310 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177039 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936766 7.764972 4.747957 23 C 7.395706 5.194957 4.979764 14.531225 4.325179 24 C 2.452685 6.938162 8.890292 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742655 7.995547 9.862955 4.835584 6.807059 27 C 2.837452 6.983326 9.106191 4.835969 5.722199 28 C 4.879075 8.940556 10.899047 3.515384 7.935303 29 C 4.221949 8.043977 10.216551 3.514522 7.022651 30 C 5.079089 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143234 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345877 7.080545 9.272763 2.816375 36 H 4.023632 5.499821 6.754236 11.014901 2.759747 37 H 3.183572 6.416964 7.837750 10.016564 3.494626 38 H 3.848402 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559115 4.831458 11.546913 2.716139 40 H 7.614853 5.836201 5.196413 15.126032 4.720002 41 H 7.550356 5.200613 5.515587 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286132 3.897749 43 H 3.361927 7.264603 8.658298 7.724210 5.755656 44 H 7.321723 2.102269 2.148518 12.603774 4.910088 45 H 4.100910 8.245136 9.945264 5.638850 7.038427 46 H 2.461048 6.383034 8.545055 5.654549 5.008134 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324304 10.556844 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687634 8.310159 6.611695 4.721862 27 C 5.227046 6.045790 7.131983 5.283655 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590750 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793643 8.952380 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692271 3.769124 3.741901 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752518 8.532577 6.954184 4.842847 46 H 4.582164 5.547610 6.332908 4.472199 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060873 7.837434 8.700669 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924966 4.114128 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414606 5.156642 4.759713 26 C 9.123937 9.107438 2.503358 10.490177 10.477685 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336041 10.121247 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759309 10.793021 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347812 2.966998 5.334128 4.131389 3.813415 37 H 4.555317 4.597674 4.284893 5.519712 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620575 7.161968 3.951119 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539925 44 H 5.448552 4.657880 8.147881 5.913413 5.173084 45 H 9.206927 9.459390 2.733616 10.582658 10.810460 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895629 8.926788 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531809 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241946 0.000000 26 C 8.987507 3.009874 11.079728 1.404596 9.261155 27 C 8.382421 3.777856 9.803276 1.404065 8.287750 28 C 10.113044 4.392573 12.197016 2.426397 10.192284 29 C 9.577446 4.954254 11.044867 2.426744 9.312703 30 C 10.389894 5.209895 12.190081 2.806824 10.223379 31 C 11.663676 6.608817 13.463969 4.230180 11.362722 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772429 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226357 39 H 4.611131 7.203522 3.373345 7.386072 4.187606 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565294 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849562 1.081013 45 H 8.994406 2.702596 11.292863 2.164341 9.474743 46 H 7.864541 4.051345 8.925978 2.148186 7.686441 47 H 10.907905 5.048939 13.172287 3.409714 11.036778 48 H 10.014491 5.899607 11.226347 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236947 6.895098 6.474611 7.219552 34 H 6.980628 6.633672 8.245473 7.953393 8.685365 35 H 6.244793 4.596370 7.173098 5.787500 6.985137 36 H 7.692342 6.284747 8.739641 7.524229 8.673954 37 H 6.527719 5.374633 7.590559 6.620332 7.638499 38 H 6.927982 5.495883 7.831753 6.592442 7.692278 39 H 8.742112 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409100 11.648397 12.641515 41 H 11.164505 9.507714 12.112985 10.597559 11.862542 42 H 9.276510 8.867812 10.477180 10.116246 10.869274 43 H 2.893367 4.318027 4.226337 5.310343 5.280367 44 H 9.867939 8.764431 10.700653 9.687603 10.624592 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943751 2.496138 4.740885 4.513054 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013024 5.810846 6.567360 6.204316 5.485127 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584941 5.190088 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829742 5.822038 6.887347 6.744360 46 H 4.593725 5.575011 4.866902 6.222510 3.671442 47 H 2.674472 8.946557 7.720715 9.031956 8.214240 48 H 2.673213 8.048979 7.046035 8.555316 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696109 6.559567 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818873 7.355845 9.205079 11.167742 46 H 5.409718 4.672023 4.714833 6.089719 9.581676 47 H 9.745073 8.545817 8.813009 10.686412 13.296513 48 H 7.740585 6.970200 6.780475 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571692 9.171287 2.215356 10.154922 0.000000 46 H 8.520424 8.398580 4.799544 8.139918 4.297837 47 H 13.147962 11.231705 4.669499 11.549593 2.454409 48 H 10.575673 10.629215 6.335630 9.837454 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977962563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1433 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3297 553. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000004099 -0.000002186 2 9 -0.000000216 -0.000003006 -0.000002057 3 9 0.000000251 0.000001962 -0.000002443 4 8 0.000000135 0.000001790 0.000000695 5 7 -0.000000268 -0.000001641 0.000003190 6 7 -0.000000145 -0.000000269 -0.000001326 7 7 -0.000000127 0.000000196 0.000004306 8 7 -0.000000231 -0.000001714 0.000005051 9 7 0.000000155 0.000003306 0.000002438 10 6 0.000000019 0.000000000 -0.000000267 11 6 0.000000099 -0.000000478 -0.000002312 12 6 -0.000000187 -0.000001922 0.000001303 13 6 0.000000057 0.000000548 -0.000000857 14 6 0.000000288 0.000001482 -0.000003787 15 6 -0.000000205 -0.000001415 -0.000001790 16 6 -0.000000017 -0.000000979 -0.000001735 17 6 0.000000306 0.000002615 -0.000000545 18 6 -0.000000042 -0.000001519 -0.000000694 19 6 0.000000091 -0.000000561 -0.000002214 20 6 0.000000322 0.000003127 -0.000001134 21 6 -0.000000441 -0.000002501 0.000003415 22 6 -0.000000349 -0.000003703 -0.000001087 23 6 0.000000198 0.000001505 -0.000001904 24 6 -0.000000005 -0.000000495 -0.000000187 25 6 -0.000000381 0.000000139 0.000005583 26 6 -0.000000041 -0.000001716 0.000000312 27 6 0.000000200 0.000001754 -0.000000003 28 6 -0.000000095 -0.000000758 0.000000828 29 6 0.000000297 0.000002737 0.000000821 30 6 0.000000079 0.000001480 0.000001178 31 6 0.000000152 0.000002471 0.000001856 32 1 -0.000000003 -0.000001728 -0.000003223 33 1 -0.000000253 -0.000001967 0.000001974 34 1 -0.000000335 -0.000003369 0.000000492 35 1 0.000000369 0.000002737 -0.000002998 36 1 0.000000363 0.000002099 -0.000004204 37 1 0.000000306 0.000001062 -0.000005300 38 1 0.000000078 0.000001950 0.000002158 39 1 0.000000363 0.000003851 0.000000045 40 1 -0.000000050 -0.000001812 -0.000002898 41 1 0.000000462 0.000004726 -0.000000881 42 1 -0.000000445 -0.000004030 0.000002584 43 1 -0.000000412 -0.000004977 -0.000001077 44 1 -0.000000144 0.000001200 0.000006784 45 1 -0.000000328 -0.000003459 0.000000067 46 1 0.000000215 0.000002664 -0.000000205 47 1 -0.000000227 -0.000001720 0.000001220 48 1 0.000000354 0.000004435 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000032 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 Trust test= 0.00D+00 RLast= 5.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00312 0.00486 0.00541 Eigenvalues --- 0.00727 0.00991 0.01332 0.01389 0.01543 Eigenvalues --- 0.01639 0.01806 0.01924 0.02031 0.02043 Eigenvalues --- 0.02110 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02337 Eigenvalues --- 0.02423 0.02467 0.02814 0.02994 0.03896 Eigenvalues --- 0.04538 0.04956 0.05167 0.05455 0.05628 Eigenvalues --- 0.05667 0.05872 0.05991 0.06637 0.06884 Eigenvalues --- 0.07744 0.07895 0.08407 0.09249 0.12720 Eigenvalues --- 0.14457 0.15274 0.15709 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16023 0.16061 0.16121 0.16376 0.17384 Eigenvalues --- 0.17857 0.19011 0.19534 0.21033 0.21991 Eigenvalues --- 0.22449 0.22829 0.23191 0.23561 0.23862 Eigenvalues --- 0.24077 0.24535 0.24584 0.24886 0.24977 Eigenvalues --- 0.25087 0.25518 0.25991 0.26300 0.27062 Eigenvalues --- 0.27418 0.28450 0.29325 0.30263 0.31530 Eigenvalues --- 0.32244 0.33158 0.33444 0.33663 0.34366 Eigenvalues --- 0.34494 0.34566 0.34656 0.34857 0.35235 Eigenvalues --- 0.35353 0.35377 0.35423 0.35531 0.35606 Eigenvalues --- 0.35626 0.35707 0.35914 0.36001 0.36339 Eigenvalues --- 0.36781 0.41019 0.41623 0.42245 0.42402 Eigenvalues --- 0.42673 0.43349 0.45134 0.45366 0.45937 Eigenvalues --- 0.46492 0.46697 0.47056 0.47302 0.47468 Eigenvalues --- 0.48020 0.48373 0.48891 0.50004 0.51124 Eigenvalues --- 0.52331 0.53073 0.54603 0.55140 0.59114 Eigenvalues --- 0.62532 0.64516 1.22149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.46764623D-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= 1.41696726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.048187D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992621 -1.521399 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938273 3.410148 0.846284 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371779 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120091 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976006 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783540 1.870531 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340708 48 1 0 5.450960 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805593 4.562099 6.340280 2.859919 1.361114 8 N 6.986644 4.557250 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822788 9.619164 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162214 11.110557 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443849 8.885619 29 C 6.297772 9.529276 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765684 8.563774 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520074 5.199011 36 H 4.846372 3.915284 5.432174 3.124238 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637912 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060819 6.605063 4.668828 3.130900 45 H 4.405046 8.662620 12.625256 6.917916 7.887943 46 H 4.927942 7.580336 10.212280 4.181626 6.528691 47 H 6.755973 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483572 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994161 2.566539 17 C 5.484105 3.630465 4.466748 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602808 4.891212 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995547 9.862956 4.835584 6.807059 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079090 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831460 11.546911 2.716139 40 H 7.614854 5.836200 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515588 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245135 9.945264 5.638849 7.038427 46 H 2.461048 6.383038 8.545059 5.654549 5.008135 47 H 5.844814 9.812765 11.704392 3.497487 8.886342 48 H 4.853835 8.324307 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656207 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060873 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287645 9.147622 25 C 4.567218 4.128239 7.414607 5.156641 4.759713 26 C 9.123938 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218380 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966998 5.334128 4.131389 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951117 5.121112 43 H 7.562599 8.271626 2.221464 8.915802 9.539925 44 H 5.448551 4.657881 8.147882 5.913412 5.173085 45 H 9.206928 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113045 4.392573 12.197016 2.426397 10.192284 29 C 9.577448 4.954255 11.044866 2.426744 9.312706 30 C 10.389896 5.209895 12.190080 2.806824 10.223381 31 C 11.663678 6.608817 13.463968 4.230180 11.362724 32 H 4.769408 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386070 4.187608 40 H 4.581816 8.530249 2.162902 10.014641 5.867472 41 H 5.565295 9.384209 2.144957 9.807369 5.254102 42 H 1.081383 6.873568 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763956 8.849563 1.081013 45 H 8.994406 2.702597 11.292864 2.164341 9.474742 46 H 7.864544 4.051346 8.925978 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638498 38 H 6.927982 5.495884 7.831753 6.592443 7.692278 39 H 8.742111 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507712 12.112983 10.597557 11.862539 42 H 9.276511 8.867814 10.477182 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764435 10.700654 9.687607 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561922 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822037 6.887347 6.744360 46 H 4.593725 5.575011 4.866905 6.222512 3.671441 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140047 8.291947 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167744 46 H 5.409717 4.672020 4.714836 6.089718 9.581676 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571691 9.171288 2.215357 10.154921 0.000000 46 H 8.520423 8.398582 4.799545 8.139923 4.297837 47 H 13.147960 11.231706 4.669500 11.549593 2.454409 48 H 10.575670 10.629218 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977569259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2626 2166. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000004147 -0.000001965 2 9 -0.000000226 -0.000002991 -0.000002167 3 9 0.000000218 0.000001958 -0.000002456 4 8 0.000000165 0.000001875 0.000000697 5 7 -0.000000392 -0.000001530 0.000003068 6 7 0.000000109 -0.000000225 -0.000001217 7 7 -0.000000070 0.000000078 0.000004403 8 7 -0.000000373 -0.000001700 0.000005140 9 7 0.000000219 0.000003310 0.000002406 10 6 -0.000000043 0.000000063 -0.000000274 11 6 0.000000030 -0.000000493 -0.000002359 12 6 -0.000000258 -0.000001810 0.000001293 13 6 -0.000000019 0.000000511 -0.000000826 14 6 0.000000281 0.000001464 -0.000003806 15 6 0.000000046 -0.000001354 -0.000001850 16 6 0.000000044 -0.000000985 -0.000001648 17 6 0.000000357 0.000002620 -0.000000523 18 6 -0.000000140 -0.000001519 -0.000000860 19 6 0.000000130 -0.000000558 -0.000002201 20 6 0.000000335 0.000003141 -0.000001181 21 6 -0.000000253 -0.000002648 0.000003448 22 6 -0.000000286 -0.000003660 -0.000001298 23 6 0.000000189 0.000001490 -0.000001863 24 6 -0.000000105 -0.000000517 -0.000000217 25 6 -0.000000242 0.000000102 0.000005500 26 6 -0.000000260 -0.000001753 0.000000277 27 6 0.000000178 0.000001731 0.000000155 28 6 -0.000000076 -0.000000771 0.000001045 29 6 0.000000056 0.000002690 0.000000745 30 6 0.000000026 0.000001468 0.000001123 31 6 0.000000294 0.000002527 0.000001807 32 1 -0.000000040 -0.000001745 -0.000003192 33 1 -0.000000261 -0.000001989 0.000001963 34 1 -0.000000320 -0.000003390 0.000000501 35 1 0.000000371 0.000002743 -0.000002986 36 1 0.000000361 0.000002100 -0.000004202 37 1 0.000000309 0.000001059 -0.000005291 38 1 0.000000104 0.000001914 0.000002158 39 1 0.000000334 0.000003840 0.000000044 40 1 -0.000000060 -0.000001813 -0.000002904 41 1 0.000000455 0.000004726 -0.000000885 42 1 -0.000000474 -0.000004017 0.000002608 43 1 -0.000000428 -0.000004983 -0.000001073 44 1 -0.000000158 0.000001241 0.000006745 45 1 -0.000000313 -0.000003462 0.000000053 46 1 0.000000282 0.000002680 -0.000000164 47 1 -0.000000175 -0.000001717 0.000001231 48 1 0.000000384 0.000004448 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006745 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000031 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 Trust test= 0.00D+00 RLast= 4.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00312 0.00486 0.00542 Eigenvalues --- 0.00727 0.00990 0.01332 0.01389 0.01543 Eigenvalues --- 0.01640 0.01807 0.01924 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02236 0.02257 0.02266 0.02278 0.02336 Eigenvalues --- 0.02425 0.02467 0.02813 0.02995 0.03900 Eigenvalues --- 0.04546 0.04956 0.05165 0.05456 0.05628 Eigenvalues --- 0.05667 0.05878 0.05993 0.06637 0.06884 Eigenvalues --- 0.07741 0.07897 0.08406 0.09246 0.12719 Eigenvalues --- 0.14459 0.15267 0.15703 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16023 0.16060 0.16122 0.16377 0.17382 Eigenvalues --- 0.17850 0.19010 0.19527 0.21048 0.21992 Eigenvalues --- 0.22452 0.22831 0.23191 0.23562 0.23860 Eigenvalues --- 0.24072 0.24551 0.24583 0.24891 0.24976 Eigenvalues --- 0.25075 0.25517 0.25995 0.26293 0.27090 Eigenvalues --- 0.27424 0.28459 0.29341 0.30271 0.31533 Eigenvalues --- 0.32221 0.33148 0.33429 0.33672 0.34366 Eigenvalues --- 0.34494 0.34565 0.34656 0.34857 0.35237 Eigenvalues --- 0.35352 0.35378 0.35427 0.35530 0.35608 Eigenvalues --- 0.35626 0.35704 0.35912 0.36001 0.36329 Eigenvalues --- 0.36800 0.41003 0.41621 0.42291 0.42446 Eigenvalues --- 0.42651 0.43347 0.45184 0.45356 0.45935 Eigenvalues --- 0.46478 0.46696 0.47044 0.47324 0.47459 Eigenvalues --- 0.48009 0.48367 0.48879 0.50021 0.51137 Eigenvalues --- 0.52361 0.53074 0.54615 0.55140 0.59107 Eigenvalues --- 0.62529 0.64526 1.22163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.07280535D-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= 1.42698897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 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-0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.460366D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046822 1.719229 3 9 0 -6.947960 -0.992626 -1.521395 4 8 0 -0.807810 0.398150 -1.194914 5 7 0 -2.256766 1.996809 0.866897 6 7 0 1.600790 -1.023308 0.196127 7 7 0 -2.030652 2.790689 -0.215349 8 7 0 -3.938272 3.410150 0.846281 9 7 0 8.794285 0.587414 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829453 1.089770 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410792 -0.970511 15 6 0 0.517353 -1.309153 0.857986 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163295 -1.786866 18 6 0 2.690199 -0.895048 1.030122 19 6 0 -5.271886 -1.034819 0.121720 20 6 0 -4.766102 -0.362170 -2.155098 21 6 0 -3.399939 2.371782 1.469661 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795971 -1.188475 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068445 3.618055 -0.172513 26 6 0 5.138319 -0.426546 1.262540 27 6 0 4.131928 -0.414756 -0.932653 28 6 0 6.369652 -0.127750 0.707302 29 6 0 5.358908 -0.115962 -1.500377 30 6 0 6.490982 0.030039 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388115 1.150033 1.199534 34 1 0 -1.755026 0.369032 2.022853 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572911 -1.399518 37 1 0 -0.343169 -3.381838 -0.694653 38 1 0 -1.067678 1.334295 -1.263733 39 1 0 -2.718110 0.171285 -2.524768 40 1 0 -5.976004 -1.369982 0.872877 41 1 0 -5.106239 -0.186503 -3.168899 42 1 0 -3.783537 1.870536 2.347724 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189161 4.403554 -0.905322 45 1 0 5.064212 -0.543988 2.339121 46 1 0 3.253678 -0.528080 -1.558714 47 1 0 7.242967 -0.014531 1.340708 48 1 0 5.450957 0.006097 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899468 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944874 7 N 5.805594 4.562100 6.340280 2.859918 1.361114 8 N 6.986645 4.557253 5.835113 4.799835 2.196684 9 N 9.349212 12.933413 15.822790 9.619166 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835614 14 C 3.988469 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764469 3.431509 5.731851 4.208838 1.345650 22 C 1.710372 6.014672 10.140945 5.030374 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931906 5.057956 6.174828 4.064918 2.089888 26 C 4.687810 8.733908 12.415671 6.486575 7.792077 27 C 4.985240 8.162211 11.110557 5.013043 7.061830 28 C 6.062721 10.024849 13.530481 7.443854 8.885624 29 C 6.297772 9.529273 12.338071 6.195646 8.250229 30 C 6.763725 10.391630 13.503821 7.325945 9.099166 31 C 8.182439 11.784236 14.765687 8.563776 10.369619 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169925 3.894481 7.417952 2.544572 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960946 6.900120 2.520074 5.199010 36 H 4.846371 3.915284 5.432174 3.124237 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097771 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637913 2.992534 5.760326 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059854 6.589622 44 H 7.884499 6.060820 6.605064 4.668827 3.130900 45 H 4.405045 8.662620 12.625258 6.917923 7.887954 46 H 4.927942 7.580332 10.212278 4.181619 6.528679 47 H 6.755972 10.860324 14.509677 8.450721 9.721878 48 H 7.127422 10.038424 12.483572 6.420986 8.672658 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402397 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134713 11.886406 1.529507 14 C 2.976527 5.407412 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254089 12.994161 2.566538 17 C 5.484106 3.630464 4.466749 12.256806 2.548544 18 C 1.377974 6.117377 7.906021 6.863426 4.428346 19 C 6.873089 5.025309 4.696942 14.280698 3.858752 20 C 6.819287 4.602807 4.891214 13.600066 3.841609 21 C 6.177040 2.211264 1.325373 12.734071 3.512920 22 C 2.318871 6.444842 7.936768 7.764973 4.747958 23 C 7.395706 5.194956 4.979766 14.531225 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567449 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995555 9.862962 4.835584 6.807062 27 C 2.837452 6.983322 9.106187 4.835969 5.722197 28 C 4.879075 8.940564 10.899054 3.515384 7.935306 29 C 4.221949 8.043974 10.216547 3.514522 7.022649 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345876 7.080546 9.272763 2.816375 36 H 4.023632 5.499820 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848403 2.036544 4.123305 9.901453 1.933710 39 H 5.242444 3.559114 4.831461 11.546914 2.716139 40 H 7.614853 5.836200 5.196415 15.126032 4.720002 41 H 7.550356 5.200612 5.515590 13.995639 4.713463 42 H 6.480331 3.238616 2.156081 13.286132 3.897750 43 H 3.361927 7.264606 8.658299 7.724211 5.755657 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245149 9.945275 5.638850 7.038432 46 H 2.461048 6.383025 8.545046 5.654549 5.008129 47 H 5.844814 9.812776 11.704401 3.497487 8.886346 48 H 4.853834 8.324297 10.556836 3.495645 7.400306 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983016 5.410046 22 C 3.907408 4.485168 6.150277 4.791929 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687639 8.310162 6.611693 4.721862 27 C 5.227046 6.045787 7.131982 5.283656 4.131765 28 C 7.355671 7.865532 9.434806 7.672025 5.972255 29 C 6.590749 7.325667 8.410756 6.556571 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894042 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941371 2.866121 3.708871 6.203381 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752526 8.532582 6.954181 4.842847 46 H 4.582163 5.547602 6.332905 4.472202 3.733362 47 H 8.292694 8.715602 10.397212 8.667875 6.866072 48 H 7.060872 7.837429 8.700666 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127123 6.924966 4.114130 4.741284 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147624 25 C 4.567219 4.128239 7.414608 5.156642 4.759713 26 C 9.123938 9.107441 2.503358 10.490178 10.477688 27 C 8.196525 7.623512 2.482287 9.483032 8.981763 28 C 10.336043 10.121249 3.772444 11.691497 11.500144 29 C 9.523870 8.803100 3.759309 10.793020 10.149143 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218383 5.693945 13.172071 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237146 5.201587 35 H 4.537993 3.777442 4.084468 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308065 4.620578 7.161969 3.951122 5.121115 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657881 8.147883 5.913413 5.173085 45 H 9.206930 9.459395 2.733616 10.582661 10.810464 46 H 7.470057 6.706895 2.674743 8.704361 8.043636 47 H 11.248067 11.131795 4.647522 12.615406 12.512364 48 H 9.895627 8.926786 4.628929 11.105510 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712844 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218719 8.241949 0.000000 26 C 8.987513 3.009875 11.079730 1.404596 9.261163 27 C 8.382417 3.777856 9.803275 1.404065 8.287746 28 C 10.113049 4.392573 12.197018 2.426398 10.192291 29 C 9.577442 4.954255 11.044866 2.426744 9.312700 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230181 11.362725 32 H 4.769409 4.220694 4.865208 5.680620 5.927804 33 H 3.261398 3.777076 6.106433 4.772431 3.893303 34 H 2.650050 4.435214 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949568 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714221 5.933426 5.295522 7.529824 38 H 3.739955 5.586809 5.063452 5.680929 3.226358 39 H 4.611132 7.203523 3.373345 7.386073 4.187607 40 H 4.581819 8.530247 2.162902 10.014640 5.867474 41 H 5.565297 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873567 4.810228 8.374185 3.149091 43 H 7.545238 1.080707 9.798918 2.938022 8.440645 44 H 3.132582 8.506063 5.763957 8.849565 1.081013 45 H 8.994416 2.702596 11.292866 2.164341 9.474756 46 H 7.864533 4.051345 8.925976 2.148186 7.686431 47 H 10.907913 5.048939 13.172290 3.409714 11.036789 48 H 10.014484 5.899607 11.226345 3.410425 9.560119 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747265 5.236943 6.895103 6.474607 7.219553 34 H 6.980632 6.633669 8.245476 7.953391 8.685366 35 H 6.244791 4.596371 7.173097 5.787500 6.985136 36 H 7.692341 6.284748 8.739640 7.524229 8.673953 37 H 6.527715 5.374636 7.590556 6.620334 7.638497 38 H 6.927988 5.495880 7.831759 6.592439 7.692280 39 H 8.742116 7.057003 9.650033 8.146785 9.392434 40 H 11.161097 10.312259 12.409101 11.648396 12.641515 41 H 11.164508 9.507713 12.112987 10.597558 11.862543 42 H 9.276515 8.867808 10.477184 10.116242 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867948 8.764427 10.700662 9.687600 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550903 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707788 6.437472 41 H 13.013025 5.810846 6.567360 6.204316 5.485128 42 H 12.187016 4.674183 3.656002 2.544585 6.692943 43 H 6.607764 5.156996 4.584943 5.190089 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829742 5.822048 6.887354 6.744358 46 H 4.593725 5.575011 4.866894 6.222504 3.671445 47 H 2.674472 8.946557 7.720722 9.031961 8.214238 48 H 2.673213 8.048980 7.046029 8.555312 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717251 2.499215 4.300358 42 H 6.157316 6.977078 4.550392 5.269133 4.181273 43 H 6.856008 5.696109 6.559569 8.254976 9.369631 44 H 7.140046 8.291946 3.748266 4.555940 6.652985 45 H 8.034728 6.818867 7.355854 9.205084 11.167744 46 H 5.409721 4.672029 4.714825 6.089715 9.581674 47 H 9.745071 8.545812 8.813017 10.686416 13.296515 48 H 7.740586 6.970204 6.780469 8.170888 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465125 4.165545 9.284432 0.000000 45 H 11.571696 9.171295 2.215356 10.154936 0.000000 46 H 8.520422 8.398572 4.799544 8.139908 4.297837 47 H 13.147966 11.231711 4.669499 11.549606 2.454410 48 H 10.575670 10.629209 6.335630 9.837446 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976892750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2458 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2672 1917. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004125 -0.000002139 2 9 -0.000000177 -0.000003032 -0.000001923 3 9 0.000000320 0.000001969 -0.000002413 4 8 0.000000137 0.000001799 0.000000692 5 7 -0.000000181 -0.000001610 0.000003080 6 7 -0.000000081 -0.000000267 -0.000001274 7 7 -0.000000184 0.000000269 0.000004284 8 7 -0.000000298 -0.000001613 0.000005009 9 7 0.000000175 0.000003311 0.000002432 10 6 0.000000050 0.000000015 -0.000000276 11 6 0.000000080 -0.000000463 -0.000002326 12 6 -0.000000179 -0.000001932 0.000001306 13 6 0.000000158 0.000000597 -0.000000938 14 6 0.000000293 0.000001482 -0.000003790 15 6 -0.000000155 -0.000001404 -0.000001811 16 6 -0.000000058 -0.000000981 -0.000001731 17 6 0.000000198 0.000002608 -0.000000632 18 6 -0.000000029 -0.000001507 -0.000000800 19 6 -0.000000047 -0.000000567 -0.000002309 20 6 0.000000323 0.000003104 -0.000001044 21 6 -0.000000493 -0.000002544 0.000003491 22 6 -0.000000326 -0.000003688 -0.000001149 23 6 0.000000249 0.000001531 -0.000001966 24 6 0.000000008 -0.000000496 -0.000000126 25 6 -0.000000258 0.000000035 0.000005584 26 6 -0.000000070 -0.000001712 0.000000238 27 6 0.000000136 0.000001730 0.000000083 28 6 -0.000000133 -0.000000751 0.000000810 29 6 0.000000344 0.000002736 0.000000804 30 6 0.000000107 0.000001479 0.000001252 31 6 0.000000098 0.000002457 0.000001871 32 1 -0.000000028 -0.000001736 -0.000003202 33 1 -0.000000258 -0.000001978 0.000001969 34 1 -0.000000335 -0.000003385 0.000000530 35 1 0.000000368 0.000002737 -0.000002993 36 1 0.000000359 0.000002100 -0.000004203 37 1 0.000000306 0.000001061 -0.000005296 38 1 0.000000072 0.000001937 0.000002171 39 1 0.000000355 0.000003848 0.000000064 40 1 -0.000000050 -0.000001814 -0.000002887 41 1 0.000000477 0.000004721 -0.000000849 42 1 -0.000000473 -0.000004067 0.000002641 43 1 -0.000000398 -0.000004975 -0.000001053 44 1 -0.000000148 0.000001188 0.000006797 45 1 -0.000000323 -0.000003454 0.000000044 46 1 0.000000222 0.000002668 -0.000000208 47 1 -0.000000234 -0.000001723 0.000001207 48 1 0.000000359 0.000004442 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006797 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 Trust test= 0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00235 0.00312 0.00486 0.00542 Eigenvalues --- 0.00727 0.00990 0.01332 0.01389 0.01543 Eigenvalues --- 0.01639 0.01807 0.01924 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02337 Eigenvalues --- 0.02423 0.02467 0.02813 0.02994 0.03897 Eigenvalues --- 0.04549 0.04956 0.05167 0.05457 0.05628 Eigenvalues --- 0.05667 0.05882 0.05996 0.06641 0.06886 Eigenvalues --- 0.07745 0.07900 0.08405 0.09248 0.12720 Eigenvalues --- 0.14455 0.15264 0.15700 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16017 Eigenvalues --- 0.16023 0.16060 0.16120 0.16376 0.17388 Eigenvalues --- 0.17866 0.19010 0.19552 0.21023 0.21991 Eigenvalues --- 0.22448 0.22829 0.23193 0.23562 0.23856 Eigenvalues --- 0.24079 0.24548 0.24585 0.24895 0.24976 Eigenvalues --- 0.25083 0.25521 0.25999 0.26307 0.27070 Eigenvalues --- 0.27421 0.28457 0.29331 0.30269 0.31542 Eigenvalues --- 0.32231 0.33156 0.33414 0.33681 0.34369 Eigenvalues --- 0.34494 0.34565 0.34660 0.34855 0.35236 Eigenvalues --- 0.35351 0.35376 0.35428 0.35530 0.35608 Eigenvalues --- 0.35627 0.35706 0.35918 0.36002 0.36331 Eigenvalues --- 0.36782 0.41022 0.41633 0.42262 0.42425 Eigenvalues --- 0.42686 0.43355 0.45148 0.45362 0.45931 Eigenvalues --- 0.46459 0.46700 0.47060 0.47306 0.47467 Eigenvalues --- 0.48025 0.48369 0.48858 0.50007 0.51182 Eigenvalues --- 0.52310 0.53078 0.54607 0.55140 0.59128 Eigenvalues --- 0.62523 0.64522 1.22176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.30041205D-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= 1.41447527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.821972D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996807 0.866901 6 7 0 1.600790 -1.023311 0.196126 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938273 3.410147 0.846284 9 7 0 8.794283 0.587415 -1.735573 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309155 0.857986 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121717 20 6 0 -4.766100 -0.362166 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172507 26 6 0 5.138316 -0.426534 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127738 0.707301 29 6 0 5.358909 -0.115974 -1.500379 30 6 0 6.490981 0.030039 -0.683441 31 6 0 7.755489 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381839 -0.694654 38 1 0 -1.067677 1.334295 -1.263730 39 1 0 -2.718107 0.171287 -2.524768 40 1 0 -5.976006 -1.369979 0.872874 41 1 0 -5.106235 -0.186499 -3.168901 42 1 0 -3.783539 1.870530 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905314 45 1 0 5.064208 -0.543965 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242962 -0.014508 1.340708 48 1 0 5.450960 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340280 2.859920 1.361114 8 N 6.986643 4.557249 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619164 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732533 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030372 5.800720 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776324 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792070 27 C 4.985240 8.162214 11.110556 5.013045 7.061835 28 C 6.062721 10.024850 13.530478 7.443848 8.885618 29 C 6.297772 9.529276 12.338070 6.195647 8.250234 30 C 6.763725 10.391631 13.503819 7.325943 9.099165 31 C 8.182439 11.784238 14.765684 8.563774 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589619 44 H 7.884497 6.060818 6.605063 4.668828 3.130901 45 H 4.405046 8.662620 12.625255 6.917915 7.887941 46 H 4.927942 7.580336 10.212279 4.181626 6.528691 47 H 6.755973 10.860323 14.509673 8.450714 9.721868 48 H 7.127422 10.038427 12.483572 6.420990 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466748 12.256802 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600062 3.841609 21 C 6.177040 2.211264 1.325373 12.734071 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940555 10.899046 3.515384 7.935302 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079090 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016564 3.494626 38 H 3.848402 2.036546 4.123305 9.901451 1.933710 39 H 5.242442 3.559116 4.831460 11.546910 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550354 5.200614 5.515588 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264602 8.658297 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245133 9.945261 5.638849 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844814 9.812763 11.704390 3.497487 8.886341 48 H 4.853835 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203378 5.552242 43 H 4.942717 5.336940 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715594 10.397207 8.667878 6.866073 48 H 7.060873 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128239 7.414606 5.156640 4.759713 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121244 3.772444 11.691496 11.500139 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861111 4.307455 4.003826 4.835230 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284893 5.519713 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620575 7.161968 3.951116 5.121112 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657881 8.147881 5.913411 5.173085 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470061 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131789 4.647523 12.615404 12.512358 48 H 9.895629 8.926787 4.628929 11.105512 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218717 8.241947 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261154 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113044 4.392573 12.197015 2.426398 10.192283 29 C 9.577448 4.954255 11.044865 2.426744 9.312706 30 C 10.389895 5.209895 12.190079 2.806824 10.223380 31 C 11.663677 6.608817 13.463968 4.230180 11.362723 32 H 4.769407 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777073 6.106433 4.772429 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226359 39 H 4.611132 7.203521 3.373345 7.386069 4.187609 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565295 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873567 4.810224 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849562 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474740 46 H 7.864545 4.051346 8.925978 2.148186 7.686446 47 H 10.907903 5.048940 13.172286 3.409714 11.036776 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236949 6.895098 6.474612 7.219553 34 H 6.980628 6.633673 8.245472 7.953394 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739642 7.524228 8.673953 37 H 6.527720 5.374632 7.590560 6.620330 7.638498 38 H 6.927981 5.495884 7.831751 6.592442 7.692277 39 H 8.742110 7.057002 9.650026 8.146784 9.392430 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164503 9.507712 12.112982 10.597556 11.862539 42 H 9.276510 8.867813 10.477180 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764434 10.700652 9.687606 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013021 5.810847 6.567360 6.204317 5.485126 42 H 12.187017 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190087 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822036 6.887345 6.744361 46 H 4.593725 5.575011 4.866906 6.222511 3.671441 47 H 2.674471 8.946558 7.720713 9.031955 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157312 6.977075 4.550391 5.269132 4.181267 43 H 6.856009 5.696110 6.559566 8.254973 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652982 45 H 8.034731 6.818875 7.355842 9.205077 11.167744 46 H 5.409716 4.672020 4.714836 6.089718 9.581677 47 H 9.745074 8.545819 8.813007 10.686408 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465126 4.165545 9.284428 0.000000 45 H 11.571690 9.171286 2.215357 10.154919 0.000000 46 H 8.520422 8.398583 4.799545 8.139923 4.297837 47 H 13.147959 11.231704 4.669500 11.549590 2.454409 48 H 10.575670 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978139261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 70. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2795 2555. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1988. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2271 2048. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000004113 -0.000002217 2 9 -0.000000147 -0.000003047 -0.000001886 3 9 0.000000326 0.000001969 -0.000002408 4 8 0.000000134 0.000001820 0.000000712 5 7 -0.000000203 -0.000001658 0.000003118 6 7 -0.000000211 -0.000000274 -0.000001363 7 7 -0.000000117 0.000000354 0.000004143 8 7 -0.000000208 -0.000001703 0.000004991 9 7 0.000000068 0.000003267 0.000002476 10 6 0.000000064 0.000000003 -0.000000284 11 6 0.000000187 -0.000000489 -0.000002288 12 6 -0.000000144 -0.000002002 0.000001277 13 6 0.000000175 0.000000610 -0.000000897 14 6 0.000000276 0.000001491 -0.000003776 15 6 -0.000000149 -0.000001380 -0.000001729 16 6 -0.000000064 -0.000000970 -0.000001795 17 6 0.000000150 0.000002610 -0.000000671 18 6 0.000000032 -0.000001500 -0.000000722 19 6 -0.000000065 -0.000000572 -0.000002297 20 6 0.000000337 0.000003102 -0.000001018 21 6 -0.000000632 -0.000002428 0.000003528 22 6 -0.000000379 -0.000003694 -0.000001108 23 6 0.000000239 0.000001535 -0.000001997 24 6 0.000000035 -0.000000505 -0.000000098 25 6 -0.000000293 -0.000000010 0.000005669 26 6 -0.000000048 -0.000001692 0.000000263 27 6 0.000000078 0.000001708 0.000000023 28 6 -0.000000182 -0.000000768 0.000000923 29 6 0.000000267 0.000002720 0.000000722 30 6 -0.000000017 0.000001433 0.000001346 31 6 0.000000471 0.000002584 0.000001701 32 1 -0.000000031 -0.000001734 -0.000003223 33 1 -0.000000277 -0.000001947 0.000001965 34 1 -0.000000353 -0.000003372 0.000000527 35 1 0.000000362 0.000002732 -0.000002993 36 1 0.000000359 0.000002095 -0.000004212 37 1 0.000000303 0.000001064 -0.000005303 38 1 0.000000085 0.000001954 0.000002171 39 1 0.000000351 0.000003837 0.000000072 40 1 -0.000000040 -0.000001815 -0.000002877 41 1 0.000000476 0.000004722 -0.000000852 42 1 -0.000000459 -0.000004058 0.000002649 43 1 -0.000000374 -0.000004979 -0.000001054 44 1 -0.000000136 0.000001178 0.000006789 45 1 -0.000000349 -0.000003476 0.000000051 46 1 0.000000209 0.000002675 -0.000000207 47 1 -0.000000211 -0.000001726 0.000001206 48 1 0.000000360 0.000004451 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000041 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00486 0.00540 Eigenvalues --- 0.00727 0.00990 0.01332 0.01389 0.01542 Eigenvalues --- 0.01641 0.01807 0.01924 0.02031 0.02043 Eigenvalues --- 0.02110 0.02120 0.02128 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02337 Eigenvalues --- 0.02422 0.02467 0.02814 0.02995 0.03897 Eigenvalues --- 0.04558 0.04956 0.05167 0.05457 0.05628 Eigenvalues --- 0.05667 0.05887 0.05998 0.06643 0.06888 Eigenvalues --- 0.07745 0.07902 0.08406 0.09251 0.12717 Eigenvalues --- 0.14446 0.15268 0.15695 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16017 Eigenvalues --- 0.16024 0.16061 0.16119 0.16376 0.17399 Eigenvalues --- 0.17860 0.19003 0.19528 0.21058 0.21989 Eigenvalues --- 0.22443 0.22831 0.23195 0.23565 0.23845 Eigenvalues --- 0.24078 0.24537 0.24583 0.24906 0.24978 Eigenvalues --- 0.25087 0.25519 0.25998 0.26303 0.27085 Eigenvalues --- 0.27414 0.28455 0.29346 0.30271 0.31531 Eigenvalues --- 0.32217 0.33168 0.33404 0.33681 0.34371 Eigenvalues --- 0.34494 0.34565 0.34659 0.34854 0.35241 Eigenvalues --- 0.35351 0.35376 0.35430 0.35529 0.35606 Eigenvalues --- 0.35627 0.35703 0.35920 0.36002 0.36327 Eigenvalues --- 0.36796 0.41037 0.41647 0.42264 0.42454 Eigenvalues --- 0.42690 0.43337 0.45056 0.45359 0.45932 Eigenvalues --- 0.46467 0.46701 0.47086 0.47306 0.47482 Eigenvalues --- 0.48043 0.48339 0.48849 0.50013 0.51323 Eigenvalues --- 0.52297 0.53091 0.54587 0.55151 0.59132 Eigenvalues --- 0.62517 0.64494 1.22247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.01065657D-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= 1.42156161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68976 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.830199D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.456001 2.590361 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992620 -1.521398 4 8 0 -0.807808 0.398149 -1.194911 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600789 -1.023310 0.196127 7 7 0 -2.030649 2.790689 -0.215346 8 7 0 -3.938272 3.410148 0.846280 9 7 0 8.794282 0.587418 -1.735573 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250459 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970510 15 6 0 0.517352 -1.309155 0.857987 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786866 18 6 0 2.690199 -0.895050 1.030123 19 6 0 -5.271887 -1.034816 0.121718 20 6 0 -4.766100 -0.362166 -2.155099 21 6 0 -3.399940 2.371780 1.469661 22 6 0 2.418164 -1.093338 2.365035 23 6 0 -5.660590 -0.795967 -1.188477 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068443 3.618054 -0.172511 26 6 0 5.138317 -0.426539 1.262540 27 6 0 4.131928 -0.414764 -0.932654 28 6 0 6.369650 -0.127742 0.707301 29 6 0 5.358908 -0.115969 -1.500379 30 6 0 6.490980 0.030040 -0.683440 31 6 0 7.755488 0.336303 -1.260647 32 1 0 -1.480910 -1.969990 1.007476 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755027 0.369030 2.022855 35 1 0 -0.120091 -1.965634 -1.733752 36 1 0 -1.752159 -2.572911 -1.399517 37 1 0 -0.343171 -3.381840 -0.694652 38 1 0 -1.067676 1.334294 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186497 -3.168900 42 1 0 -3.783539 1.870533 2.347723 43 1 0 3.092351 -1.056911 3.208879 44 1 0 -3.189157 4.403553 -0.905320 45 1 0 5.064210 -0.543975 2.339121 46 1 0 3.253679 -0.528093 -1.558715 47 1 0 7.242964 -0.014516 1.340707 48 1 0 5.450957 0.006085 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899469 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123600 4.944874 7 N 5.805594 4.562101 6.340279 2.859919 1.361114 8 N 6.986646 4.557252 5.835108 4.799834 2.196684 9 N 9.349213 12.933414 15.822786 9.619162 11.440494 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372410 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835613 14 C 3.988469 4.116255 6.372200 2.818297 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620377 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581920 21 C 5.764470 3.431509 5.731846 4.208837 1.345650 22 C 1.710372 6.014674 10.140946 5.030373 5.800722 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174386 6.776324 25 C 6.931906 5.057956 6.174824 4.064917 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162212 11.110555 5.013042 7.061831 28 C 6.062722 10.024849 13.530478 7.443848 8.885619 29 C 6.297773 9.529274 12.338069 6.195644 8.250230 30 C 6.763726 10.391630 13.503818 7.325941 9.099164 31 C 8.182440 11.784237 14.765683 8.563772 10.369617 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169925 3.894482 7.417951 2.544573 2.078348 34 H 3.160368 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651573 7.072137 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319629 5.198076 2.599239 4.766018 5.401294 42 H 5.637915 2.992532 5.760320 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059853 6.589622 44 H 7.884499 6.060820 6.605061 4.668827 3.130900 45 H 4.405046 8.662620 12.625257 6.917917 7.887946 46 H 4.927941 7.580333 10.212277 4.181621 6.528685 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038425 12.483570 6.420986 8.672661 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150992 13.294800 0.000000 10 C 3.259542 2.981923 4.402396 10.471726 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608351 1.545997 13 C 4.680497 3.328903 4.134710 11.886404 1.529507 14 C 2.976527 5.407413 6.876422 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878689 2.539500 16 C 5.548836 4.139090 4.254087 12.994160 2.566539 17 C 5.484105 3.630464 4.466745 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280696 3.858752 20 C 6.819286 4.602806 4.891209 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734069 3.512919 22 C 2.318871 6.444841 7.936768 7.764974 4.747957 23 C 7.395705 5.194955 4.979761 14.531222 4.325179 24 C 2.452685 6.938162 8.890292 5.399670 5.567447 25 C 6.593928 1.327924 1.355642 12.343101 4.069018 26 C 3.742656 7.995548 9.862957 4.835584 6.807059 27 C 2.837453 6.983324 9.106189 4.835969 5.722197 28 C 4.879075 8.940556 10.899048 3.515384 7.935303 29 C 4.221949 8.043974 10.216548 3.514523 7.022648 30 C 5.079090 8.969864 11.069529 2.592847 8.037528 31 C 6.469240 10.143232 12.273211 1.169490 9.363322 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656491 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080544 9.272763 2.816374 36 H 4.023631 5.499821 6.754235 11.014901 2.759747 37 H 3.183572 6.416964 7.837750 10.016565 3.494626 38 H 3.848401 2.036544 4.123304 9.901448 1.933710 39 H 5.242443 3.559113 4.831457 11.546909 2.716139 40 H 7.614853 5.836200 5.196411 15.126031 4.720002 41 H 7.550355 5.200611 5.515584 13.995634 4.713463 42 H 6.480331 3.238616 2.156081 13.286131 3.897749 43 H 3.361928 7.264605 8.658300 7.724212 5.755656 44 H 7.321723 2.102269 2.148518 12.603770 4.910089 45 H 4.100910 8.245138 9.945267 5.638850 7.038428 46 H 2.461048 6.383030 8.545052 5.654549 5.008131 47 H 5.844815 9.812766 11.704393 3.497487 8.886342 48 H 4.853835 8.324299 10.556840 3.495645 7.400306 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561667 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406111 5.983014 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795742 5.164347 6.528273 24 C 4.932429 5.641406 7.049970 5.295439 3.580019 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045789 7.131981 5.283654 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325668 8.410755 6.556570 5.515999 30 C 7.549329 8.154403 9.488152 7.656207 6.312976 31 C 8.920765 9.492362 10.793641 8.952380 7.719246 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621538 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337550 6.752521 8.532578 6.954183 4.842848 46 H 4.582163 5.547607 6.332905 4.472199 3.733362 47 H 8.292694 8.715597 10.397208 8.667877 6.866073 48 H 7.060872 7.837432 8.700666 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127120 6.924967 4.114126 4.741280 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386598 24 C 7.941632 7.779524 1.463879 9.287644 9.147622 25 C 4.567218 4.128236 7.414606 5.156640 4.759710 26 C 9.123938 9.107437 2.503358 10.490178 10.477685 27 C 8.196525 7.623511 2.482287 9.483032 8.981761 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523870 8.803098 3.759310 10.793020 10.149140 30 C 10.524803 9.993367 4.270600 11.838380 11.359642 31 C 11.873926 11.218379 5.693945 13.172069 12.572911 32 H 2.772135 3.861112 4.307455 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966999 5.334128 4.131389 3.813416 37 H 4.555317 4.597674 4.284893 5.519712 5.551004 38 H 3.973711 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620574 7.161970 3.951117 5.121110 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448551 4.657878 8.147881 5.913411 5.173082 45 H 9.206928 9.459391 2.733616 10.582660 10.810461 46 H 7.470058 6.706895 2.674743 8.704361 8.043635 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895627 8.926784 4.628930 11.105509 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712840 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664151 5.218716 8.241946 0.000000 26 C 8.987509 3.009876 11.079728 1.404596 9.261156 27 C 8.382420 3.777857 9.803273 1.404065 8.287748 28 C 10.113046 4.392574 12.197016 2.426397 10.192284 29 C 9.577444 4.954255 11.044864 2.426744 9.312700 30 C 10.389893 5.209896 12.190079 2.806824 10.223378 31 C 11.663675 6.608818 13.463967 4.230181 11.362720 32 H 4.769408 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777075 6.106432 4.772430 3.893303 34 H 2.650050 4.435215 5.188766 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933427 5.295524 7.529824 38 H 3.739954 5.586807 5.063452 5.680925 3.226357 39 H 4.611130 7.203522 3.373345 7.386070 4.187605 40 H 4.581816 8.530249 2.162902 10.014640 5.867473 41 H 5.565292 9.384210 2.144957 9.807369 5.254099 42 H 1.081383 6.873569 4.810223 8.374186 3.149091 43 H 7.545240 1.080708 9.798919 2.938023 8.440644 44 H 3.132581 8.506062 5.763954 8.849561 1.081013 45 H 8.994410 2.702597 11.292864 2.164341 9.474746 46 H 7.864539 4.051346 8.925975 2.148187 7.686437 47 H 10.907907 5.048940 13.172287 3.409714 11.036779 48 H 10.014488 5.899608 11.226343 3.410426 9.560122 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236946 6.895099 6.474610 7.219552 34 H 6.980631 6.633672 8.245474 7.953393 8.685366 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527719 5.374634 7.590559 6.620333 7.638499 38 H 6.927981 5.495879 7.831751 6.592438 7.692275 39 H 8.742111 7.057001 9.650027 8.146783 9.392430 40 H 11.161097 10.312259 12.409101 11.648396 12.641515 41 H 11.164504 9.507711 12.112983 10.597555 11.862538 42 H 9.276513 8.867811 10.477182 10.116245 10.869274 43 H 2.893369 4.318028 4.226339 5.310344 5.280369 44 H 9.867940 8.764428 10.700653 9.687599 10.624589 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873550 2.145982 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287586 4.715482 0.000000 36 H 9.943751 2.496138 4.740886 4.513054 1.773174 37 H 8.929346 2.486968 4.912008 4.842231 1.770630 38 H 8.879427 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311899 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013020 5.810847 6.567360 6.204316 5.485127 42 H 12.187016 4.674182 3.656003 2.544585 6.692941 43 H 6.607765 5.156997 4.584942 5.190090 5.964492 44 H 11.681355 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829744 5.822040 6.887350 6.744359 46 H 4.593725 5.575011 4.866900 6.222508 3.671442 47 H 2.674472 8.946558 7.720716 9.031958 8.214239 48 H 2.673213 8.048979 7.046033 8.555315 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997489 4.953118 0.000000 41 H 4.480571 6.246512 4.717250 2.499215 4.300357 42 H 6.157313 6.977077 4.550391 5.269130 4.181269 43 H 6.856009 5.696109 6.559567 8.254975 9.369633 44 H 7.140045 8.291946 3.748265 4.555938 6.652983 45 H 8.034730 6.818873 7.355845 9.205079 11.167744 46 H 5.409718 4.672024 4.714829 6.089715 9.581674 47 H 9.745073 8.545817 8.813008 10.686410 13.296514 48 H 7.740584 6.970201 6.780470 8.170886 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034403 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465121 4.165545 9.284430 0.000000 45 H 11.571692 9.171291 2.215357 10.154925 0.000000 46 H 8.520420 8.398578 4.799545 8.139914 4.297837 47 H 13.147960 11.231708 4.669501 11.549594 2.454410 48 H 10.575668 10.629213 6.335631 9.837448 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978190932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 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 -0.000000317 -0.000004150 -0.000001960 2 9 -0.000000216 -0.000003009 -0.000002024 3 9 0.000000244 0.000001962 -0.000002444 4 8 0.000000120 0.000001833 0.000000708 5 7 -0.000000279 -0.000001522 0.000003037 6 7 0.000000156 -0.000000213 -0.000001226 7 7 -0.000000224 0.000000127 0.000004468 8 7 -0.000000410 -0.000001603 0.000005086 9 7 0.000000328 0.000003347 0.000002355 10 6 -0.000000033 0.000000066 -0.000000279 11 6 0.000000007 -0.000000487 -0.000002394 12 6 -0.000000242 -0.000001823 0.000001311 13 6 0.000000064 0.000000521 -0.000000870 14 6 0.000000283 0.000001477 -0.000003800 15 6 0.000000022 -0.000001381 -0.000001818 16 6 0.000000005 -0.000000969 -0.000001788 17 6 0.000000304 0.000002612 -0.000000534 18 6 -0.000000137 -0.000001523 -0.000000891 19 6 0.000000062 -0.000000567 -0.000002213 20 6 0.000000348 0.000003129 -0.000001122 21 6 -0.000000268 -0.000002689 0.000003476 22 6 -0.000000284 -0.000003654 -0.000001302 23 6 0.000000210 0.000001504 -0.000001901 24 6 -0.000000085 -0.000000511 -0.000000182 25 6 -0.000000148 0.000000060 0.000005461 26 6 -0.000000173 -0.000001738 0.000000236 27 6 0.000000192 0.000001744 0.000000136 28 6 -0.000000059 -0.000000742 0.000000723 29 6 0.000000340 0.000002742 0.000000882 30 6 0.000000228 0.000001516 0.000001105 31 6 -0.000000296 0.000002363 0.000002063 32 1 -0.000000039 -0.000001748 -0.000003188 33 1 -0.000000255 -0.000001991 0.000001973 34 1 -0.000000321 -0.000003389 0.000000506 35 1 0.000000371 0.000002741 -0.000002988 36 1 0.000000358 0.000002101 -0.000004198 37 1 0.000000313 0.000001051 -0.000005290 38 1 0.000000097 0.000001913 0.000002153 39 1 0.000000349 0.000003845 0.000000052 40 1 -0.000000049 -0.000001812 -0.000002894 41 1 0.000000461 0.000004725 -0.000000877 42 1 -0.000000475 -0.000004043 0.000002622 43 1 -0.000000430 -0.000004981 -0.000001068 44 1 -0.000000171 0.000001249 0.000006756 45 1 -0.000000326 -0.000003457 0.000000061 46 1 0.000000269 0.000002668 -0.000000173 47 1 -0.000000235 -0.000001721 0.000001227 48 1 0.000000344 0.000004428 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000036 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 Trust test= 0.00D+00 RLast= 8.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00312 0.00486 0.00541 Eigenvalues --- 0.00726 0.00991 0.01333 0.01388 0.01542 Eigenvalues --- 0.01640 0.01807 0.01925 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02336 Eigenvalues --- 0.02424 0.02467 0.02814 0.02994 0.03899 Eigenvalues --- 0.04561 0.04956 0.05168 0.05457 0.05628 Eigenvalues --- 0.05667 0.05892 0.06000 0.06647 0.06889 Eigenvalues --- 0.07735 0.07905 0.08408 0.09247 0.12721 Eigenvalues --- 0.14457 0.15269 0.15690 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16017 Eigenvalues --- 0.16023 0.16062 0.16119 0.16379 0.17390 Eigenvalues --- 0.17866 0.19006 0.19552 0.21070 0.21991 Eigenvalues --- 0.22449 0.22833 0.23193 0.23564 0.23849 Eigenvalues --- 0.24083 0.24550 0.24582 0.24900 0.24977 Eigenvalues --- 0.25077 0.25517 0.25997 0.26300 0.27079 Eigenvalues --- 0.27424 0.28456 0.29318 0.30268 0.31539 Eigenvalues --- 0.32165 0.33168 0.33410 0.33679 0.34371 Eigenvalues --- 0.34494 0.34565 0.34662 0.34855 0.35235 Eigenvalues --- 0.35350 0.35378 0.35432 0.35528 0.35603 Eigenvalues --- 0.35627 0.35698 0.35918 0.36003 0.36322 Eigenvalues --- 0.36823 0.41031 0.41634 0.42239 0.42403 Eigenvalues --- 0.42698 0.43364 0.45089 0.45373 0.45964 Eigenvalues --- 0.46466 0.46696 0.47055 0.47370 0.47484 Eigenvalues --- 0.48035 0.48326 0.48842 0.50053 0.51274 Eigenvalues --- 0.52318 0.53093 0.54594 0.55154 0.59140 Eigenvalues --- 0.62497 0.64538 1.22185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.34931383D-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= 1.41758373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.824156D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807808 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794283 0.587415 -1.735574 10 6 0 -1.523847 -0.145814 -0.105965 11 6 0 -0.842235 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439399 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766099 -0.362166 -2.155100 21 6 0 -3.399941 2.371778 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707300 29 6 0 5.358909 -0.115974 -1.500379 30 6 0 6.490981 0.030039 -0.683441 31 6 0 7.755489 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150031 1.199538 34 1 0 -1.755027 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718107 0.171288 -2.524767 40 1 0 -5.976006 -1.369980 0.872873 41 1 0 -5.106234 -0.186498 -3.168902 42 1 0 -3.783540 1.870530 2.347724 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253681 -0.528099 -1.558717 47 1 0 7.242963 -0.014510 1.340707 48 1 0 5.450959 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986644 4.557250 5.835109 4.799834 2.196684 9 N 9.349212 12.933415 15.822786 9.619163 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431506 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030372 5.800721 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733909 12.415669 6.486569 7.792071 27 C 4.985240 8.162214 11.110556 5.013045 7.061835 28 C 6.062721 10.024850 13.530478 7.443848 8.885619 29 C 6.297772 9.529276 12.338069 6.195647 8.250235 30 C 6.763725 10.391631 13.503818 7.325942 9.099166 31 C 8.182439 11.784238 14.765683 8.563773 10.369619 32 H 2.792864 2.384938 6.102384 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846371 3.915284 5.432173 3.124239 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329190 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953926 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637913 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605062 4.668828 3.130900 45 H 4.405046 8.662620 12.625256 6.917915 7.887942 46 H 4.927941 7.580336 10.212278 4.181625 6.528691 47 H 6.755973 10.860324 14.509673 8.450714 9.721869 48 H 7.127422 10.038427 12.483571 6.420990 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259542 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134711 11.886404 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484104 3.630465 4.466747 12.256801 2.548544 18 C 1.377974 6.117375 7.906021 6.863425 4.428345 19 C 6.873089 5.025309 4.696938 14.280697 3.858752 20 C 6.819285 4.602808 4.891211 13.600061 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444839 7.936767 7.764973 4.747956 23 C 7.395705 5.194956 4.979762 14.531222 4.325179 24 C 2.452685 6.938163 8.890293 5.399669 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995547 9.862956 4.835583 6.807058 27 C 2.837452 6.983328 9.106194 4.835969 5.722198 28 C 4.879075 8.940556 10.899048 3.515384 7.935303 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079089 8.969867 11.069532 2.592846 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363322 32 H 3.324359 4.945864 5.916967 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848402 2.036545 4.123305 9.901450 1.933710 39 H 5.242442 3.559116 4.831460 11.546909 2.716139 40 H 7.614854 5.836199 5.196410 15.126031 4.720003 41 H 7.550354 5.200613 5.515587 13.995633 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245135 9.945264 5.638849 7.038427 46 H 2.461048 6.383038 8.545058 5.654549 5.008134 47 H 5.844814 9.812764 11.704391 3.497487 8.886341 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591185 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131982 5.283653 4.131765 28 C 7.355670 7.865528 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410756 6.556569 5.515998 30 C 7.549328 8.154404 9.488152 7.656206 6.312976 31 C 8.920764 9.492363 10.793641 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493661 41 H 5.621537 5.718176 3.426277 5.354412 7.007205 42 H 4.941369 2.866121 3.708868 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715595 10.397207 8.667877 6.866072 48 H 7.060872 7.837436 8.700667 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924967 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147622 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123938 9.107436 2.503358 10.490178 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981761 28 C 10.336042 10.121244 3.772444 11.691496 11.500139 29 C 9.523871 8.803099 3.759310 10.793021 10.149141 30 C 10.524804 9.993367 4.270600 11.838380 11.359641 31 C 11.873926 11.218379 5.693944 13.172069 12.572910 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726886 4.237147 5.201588 35 H 4.537992 3.777440 4.084469 5.554295 4.932953 36 H 3.347811 2.966998 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620575 7.161969 3.951117 5.121112 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657881 8.147881 5.913411 5.173084 45 H 9.206928 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706897 2.674743 8.704363 8.043636 47 H 11.248065 11.131788 4.647522 12.615404 12.512358 48 H 9.895628 8.926786 4.628929 11.105511 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218717 8.241947 0.000000 26 C 8.987508 3.009875 11.079727 1.404596 9.261155 27 C 8.382424 3.777857 9.803274 1.404065 8.287753 28 C 10.113045 4.392573 12.197015 2.426397 10.192284 29 C 9.577448 4.954255 11.044865 2.426744 9.312706 30 C 10.389895 5.209895 12.190079 2.806824 10.223380 31 C 11.663678 6.608817 13.463967 4.230180 11.362723 32 H 4.769407 4.220695 4.865210 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680926 3.226358 39 H 4.611131 7.203521 3.373345 7.386069 4.187608 40 H 4.581815 8.530250 2.162902 10.014641 5.867472 41 H 5.565294 9.384209 2.144957 9.807368 5.254102 42 H 1.081383 6.873568 4.810224 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938023 8.440642 44 H 3.132581 8.506060 5.763956 8.849562 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474742 46 H 7.864544 4.051346 8.925977 2.148186 7.686444 47 H 10.907905 5.048940 13.172286 3.409714 11.036777 48 H 10.014493 5.899607 11.226344 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413503 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927981 5.495883 7.831752 6.592442 7.692277 39 H 8.742109 7.057001 9.650026 8.146783 9.392429 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164503 9.507711 12.112981 10.597555 11.862538 42 H 9.276512 8.867814 10.477182 10.116248 10.869275 43 H 2.893369 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764434 10.700653 9.687606 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146021 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550897 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013020 5.810847 6.567360 6.204317 5.485125 42 H 12.187017 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190089 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822037 6.887347 6.744360 46 H 4.593725 5.575010 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720715 9.031957 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944864 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717249 2.499215 4.300357 42 H 6.157312 6.977076 4.550391 5.269131 4.181268 43 H 6.856009 5.696110 6.559566 8.254973 9.369634 44 H 7.140047 8.291946 3.748266 4.555941 6.652982 45 H 8.034731 6.818874 7.355843 9.205076 11.167744 46 H 5.409716 4.672019 4.714835 6.089716 9.581676 47 H 9.745073 8.545817 8.813007 10.686408 13.296514 48 H 7.740583 6.970197 6.780476 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465124 4.165545 9.284428 0.000000 45 H 11.571690 9.171288 2.215357 10.154921 0.000000 46 H 8.520421 8.398582 4.799545 8.139922 4.297837 47 H 13.147959 11.231706 4.669500 11.549592 2.454409 48 H 10.575668 10.629218 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978230742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2349 2242. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000312 -0.000004140 -0.000002005 2 9 -0.000000189 -0.000003018 -0.000002039 3 9 0.000000264 0.000001962 -0.000002436 4 8 0.000000150 0.000001859 0.000000697 5 7 -0.000000303 -0.000001537 0.000003020 6 7 0.000000089 -0.000000248 -0.000001172 7 7 -0.000000140 0.000000148 0.000004385 8 7 -0.000000398 -0.000001640 0.000005107 9 7 0.000000195 0.000003305 0.000002417 10 6 0.000000001 0.000000055 -0.000000279 11 6 0.000000010 -0.000000499 -0.000002371 12 6 -0.000000247 -0.000001843 0.000001291 13 6 0.000000062 0.000000547 -0.000000854 14 6 0.000000285 0.000001473 -0.000003803 15 6 -0.000000038 -0.000001362 -0.000001880 16 6 -0.000000010 -0.000000971 -0.000001722 17 6 0.000000282 0.000002615 -0.000000571 18 6 -0.000000137 -0.000001500 -0.000000893 19 6 0.000000054 -0.000000563 -0.000002245 20 6 0.000000325 0.000003122 -0.000001119 21 6 -0.000000320 -0.000002647 0.000003484 22 6 -0.000000239 -0.000003667 -0.000001252 23 6 0.000000214 0.000001510 -0.000001913 24 6 -0.000000061 -0.000000515 -0.000000148 25 6 -0.000000174 0.000000044 0.000005501 26 6 -0.000000239 -0.000001740 0.000000255 27 6 0.000000129 0.000001713 0.000000162 28 6 -0.000000117 -0.000000773 0.000001040 29 6 0.000000100 0.000002692 0.000000731 30 6 0.000000059 0.000001471 0.000001170 31 6 0.000000337 0.000002535 0.000001776 32 1 -0.000000039 -0.000001750 -0.000003181 33 1 -0.000000258 -0.000001987 0.000001964 34 1 -0.000000329 -0.000003397 0.000000517 35 1 0.000000371 0.000002743 -0.000002987 36 1 0.000000361 0.000002101 -0.000004200 37 1 0.000000308 0.000001060 -0.000005289 38 1 0.000000100 0.000001915 0.000002168 39 1 0.000000344 0.000003840 0.000000053 40 1 -0.000000050 -0.000001813 -0.000002894 41 1 0.000000463 0.000004724 -0.000000872 42 1 -0.000000481 -0.000004020 0.000002620 43 1 -0.000000419 -0.000004984 -0.000001065 44 1 -0.000000166 0.000001221 0.000006773 45 1 -0.000000309 -0.000003460 0.000000043 46 1 0.000000269 0.000002682 -0.000000184 47 1 -0.000000176 -0.000001717 0.000001230 48 1 0.000000380 0.000004451 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000021 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 Trust test= 0.00D+00 RLast= 6.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00485 0.00541 Eigenvalues --- 0.00726 0.00990 0.01333 0.01388 0.01542 Eigenvalues --- 0.01641 0.01807 0.01925 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02155 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02336 Eigenvalues --- 0.02424 0.02468 0.02813 0.02995 0.03899 Eigenvalues --- 0.04569 0.04957 0.05168 0.05458 0.05628 Eigenvalues --- 0.05667 0.05896 0.06003 0.06647 0.06890 Eigenvalues --- 0.07735 0.07908 0.08407 0.09247 0.12720 Eigenvalues --- 0.14454 0.15266 0.15695 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16011 0.16017 Eigenvalues --- 0.16023 0.16063 0.16120 0.16378 0.17394 Eigenvalues --- 0.17861 0.19006 0.19544 0.21067 0.21993 Eigenvalues --- 0.22448 0.22836 0.23197 0.23564 0.23866 Eigenvalues --- 0.24087 0.24548 0.24578 0.24892 0.24977 Eigenvalues --- 0.25080 0.25521 0.25999 0.26301 0.27086 Eigenvalues --- 0.27429 0.28453 0.29337 0.30273 0.31551 Eigenvalues --- 0.32170 0.33178 0.33398 0.33679 0.34373 Eigenvalues --- 0.34494 0.34564 0.34666 0.34854 0.35240 Eigenvalues --- 0.35350 0.35379 0.35433 0.35529 0.35603 Eigenvalues --- 0.35627 0.35698 0.35915 0.36002 0.36306 Eigenvalues --- 0.36815 0.41031 0.41618 0.42300 0.42463 Eigenvalues --- 0.42677 0.43344 0.45120 0.45372 0.45942 Eigenvalues --- 0.46481 0.46693 0.47035 0.47381 0.47479 Eigenvalues --- 0.48027 0.48333 0.48828 0.50079 0.51235 Eigenvalues --- 0.52321 0.53088 0.54599 0.55146 0.59136 Eigenvalues --- 0.62478 0.64535 1.22170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.69604572D-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= 1.42023941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 -0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00425 -0.00000 0.00000 0.00000 0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 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-0.00000 0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.852474D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794283 0.587415 -1.735573 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362166 -2.155099 21 6 0 -3.399940 2.371779 1.469662 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131928 -0.414765 -0.932654 28 6 0 6.369650 -0.127741 0.707301 29 6 0 5.358909 -0.115971 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336301 -1.260646 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755027 0.369030 2.022854 35 1 0 -0.120091 -1.965633 -1.733753 36 1 0 -1.752159 -2.572911 -1.399518 37 1 0 -0.343170 -3.381839 -0.694654 38 1 0 -1.067677 1.334295 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976005 -1.369981 0.872875 41 1 0 -5.106237 -0.186498 -3.168900 42 1 0 -3.783539 1.870532 2.347723 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189158 4.403554 -0.905318 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253680 -0.528094 -1.558716 47 1 0 7.242963 -0.014515 1.340708 48 1 0 5.450959 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986645 4.557252 5.835109 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988469 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174387 6.776324 25 C 6.931905 5.057956 6.174826 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486570 7.792072 27 C 4.985240 8.162212 11.110556 5.013044 7.061833 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529275 12.338070 6.195647 8.250233 30 C 6.763725 10.391630 13.503819 7.325943 9.099165 31 C 8.182439 11.784237 14.765685 8.563774 10.369618 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544572 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637914 2.992531 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662619 12.625256 6.917917 7.887945 46 H 4.927941 7.580334 10.212279 4.181624 6.528687 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038426 12.483572 6.420989 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484105 3.630464 4.466747 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280697 3.858752 20 C 6.819286 4.602807 4.891211 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194956 4.979762 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995548 9.862957 4.835584 6.807059 27 C 2.837452 6.983326 9.106191 4.835969 5.722198 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043977 10.216551 3.514522 7.022650 30 C 5.079090 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143234 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242443 3.559114 4.831458 11.546911 2.716139 40 H 7.614853 5.836200 5.196412 15.126031 4.720002 41 H 7.550355 5.200612 5.515586 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658299 7.724211 5.755656 44 H 7.321723 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245138 9.945266 5.638850 7.038428 46 H 2.461048 6.383034 8.545055 5.654549 5.008133 47 H 5.844814 9.812766 11.704393 3.497487 8.886342 48 H 4.853834 8.324303 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131982 5.283654 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547609 6.332907 4.472198 3.733362 47 H 8.292694 8.715597 10.397208 8.667877 6.866072 48 H 7.060872 7.837433 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924966 4.114127 4.741281 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128237 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477685 27 C 8.196526 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334128 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121111 43 H 7.562598 8.271626 2.221464 8.915802 9.539926 44 H 5.448551 4.657880 8.147881 5.913412 5.173083 45 H 9.206928 9.459391 2.733616 10.582659 10.810460 46 H 7.470059 6.706897 2.674743 8.704362 8.043637 47 H 11.248065 11.131790 4.647522 12.615404 12.512360 48 H 9.895628 8.926786 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803275 1.404065 8.287750 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577446 4.954255 11.044865 2.426744 9.312703 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608817 13.463968 4.230180 11.362722 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772430 3.893303 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187606 40 H 4.581816 8.530249 2.162902 10.014640 5.867473 41 H 5.565294 9.384209 2.144957 9.807370 5.254101 42 H 1.081383 6.873568 4.810224 8.374185 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763956 8.849562 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474745 46 H 7.864541 4.051346 8.925977 2.148186 7.686440 47 H 10.907906 5.048940 13.172287 3.409714 11.036779 48 H 10.014490 5.899607 11.226345 3.410425 9.560126 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895099 6.474611 7.219553 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374633 7.590559 6.620331 7.638498 38 H 6.927982 5.495882 7.831753 6.592441 7.692277 39 H 8.742112 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312259 12.409101 11.648397 12.641515 41 H 11.164505 9.507712 12.112984 10.597557 11.862540 42 H 9.276512 8.867812 10.477182 10.116246 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764431 10.700654 9.687603 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013022 5.810847 6.567360 6.204316 5.485127 42 H 12.187017 4.674182 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822039 6.887349 6.744360 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674472 8.946558 7.720716 9.031957 8.214240 48 H 2.673213 8.048979 7.046035 8.555316 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157313 6.977077 4.550391 5.269131 4.181269 43 H 6.856009 5.696109 6.559567 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652984 45 H 8.034730 6.818872 7.355845 9.205079 11.167743 46 H 5.409717 4.672022 4.714832 6.089717 9.581675 47 H 9.745073 8.545817 8.813009 10.686411 13.296514 48 H 7.740584 6.970199 6.780474 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571692 9.171290 2.215357 10.154924 0.000000 46 H 8.520422 8.398580 4.799545 8.139917 4.297837 47 H 13.147961 11.231707 4.669500 11.549594 2.454409 48 H 10.575670 10.629215 6.335631 9.837453 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977970981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 -0.000004152 -0.000001933 2 9 -0.000000265 -0.000002960 -0.000002277 3 9 0.000000225 0.000001961 -0.000002460 4 8 0.000000154 0.000001827 0.000000661 5 7 -0.000000416 -0.000001539 0.000003139 6 7 0.000000177 -0.000000218 -0.000001157 7 7 -0.000000085 0.000000027 0.000004473 8 7 -0.000000394 -0.000001691 0.000005167 9 7 0.000000343 0.000003349 0.000002343 10 6 -0.000000015 0.000000064 -0.000000253 11 6 -0.000000038 -0.000000510 -0.000002379 12 6 -0.000000295 -0.000001765 0.000001324 13 6 -0.000000030 0.000000478 -0.000000773 14 6 0.000000291 0.000001462 -0.000003810 15 6 0.000000029 -0.000001364 -0.000001893 16 6 -0.000000009 -0.000001031 -0.000001544 17 6 0.000000416 0.000002634 -0.000000523 18 6 -0.000000192 -0.000001530 -0.000000930 19 6 0.000000223 -0.000000533 -0.000002213 20 6 0.000000292 0.000003143 -0.000001231 21 6 -0.000000168 -0.000002683 0.000003382 22 6 -0.000000257 -0.000003655 -0.000001279 23 6 0.000000147 0.000001460 -0.000001774 24 6 -0.000000134 -0.000000508 -0.000000345 25 6 -0.000000276 0.000000171 0.000005457 26 6 -0.000000302 -0.000001759 0.000000301 27 6 0.000000321 0.000001753 0.000000175 28 6 0.000000033 -0.000000726 0.000000874 29 6 0.000000132 0.000002685 0.000000901 30 6 0.000000141 0.000001515 0.000000921 31 6 -0.000000179 0.000002392 0.000002044 32 1 -0.000000025 -0.000001739 -0.000003191 33 1 -0.000000243 -0.000001999 0.000001965 34 1 -0.000000309 -0.000003388 0.000000481 35 1 0.000000377 0.000002749 -0.000002990 36 1 0.000000356 0.000002104 -0.000004199 37 1 0.000000310 0.000001058 -0.000005287 38 1 0.000000091 0.000001924 0.000002156 39 1 0.000000365 0.000003856 0.000000021 40 1 -0.000000056 -0.000001806 -0.000002922 41 1 0.000000453 0.000004730 -0.000000907 42 1 -0.000000463 -0.000003998 0.000002571 43 1 -0.000000436 -0.000004982 -0.000001065 44 1 -0.000000165 0.000001252 0.000006744 45 1 -0.000000293 -0.000003453 0.000000083 46 1 0.000000295 0.000002677 -0.000000154 47 1 -0.000000191 -0.000001717 0.000001249 48 1 0.000000373 0.000004435 0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000046 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 Trust test= 0.00D+00 RLast= 4.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00237 0.00310 0.00486 0.00543 Eigenvalues --- 0.00726 0.00990 0.01332 0.01387 0.01542 Eigenvalues --- 0.01641 0.01807 0.01926 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02155 0.02172 Eigenvalues --- 0.02173 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02335 Eigenvalues --- 0.02424 0.02468 0.02814 0.02994 0.03900 Eigenvalues --- 0.04572 0.04957 0.05169 0.05458 0.05628 Eigenvalues --- 0.05667 0.05900 0.06006 0.06651 0.06894 Eigenvalues --- 0.07739 0.07910 0.08410 0.09245 0.12721 Eigenvalues --- 0.14453 0.15254 0.15690 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16012 0.16018 Eigenvalues --- 0.16024 0.16063 0.16119 0.16380 0.17389 Eigenvalues --- 0.17872 0.19011 0.19562 0.21070 0.21994 Eigenvalues --- 0.22452 0.22833 0.23189 0.23566 0.23870 Eigenvalues --- 0.24085 0.24553 0.24580 0.24883 0.24976 Eigenvalues --- 0.25074 0.25528 0.26000 0.26308 0.27084 Eigenvalues --- 0.27436 0.28461 0.29324 0.30271 0.31568 Eigenvalues --- 0.32184 0.33178 0.33388 0.33680 0.34373 Eigenvalues --- 0.34494 0.34563 0.34667 0.34852 0.35235 Eigenvalues --- 0.35348 0.35381 0.35435 0.35528 0.35610 Eigenvalues --- 0.35629 0.35700 0.35912 0.36003 0.36303 Eigenvalues --- 0.36811 0.41010 0.41610 0.42310 0.42419 Eigenvalues --- 0.42641 0.43385 0.45200 0.45378 0.45943 Eigenvalues --- 0.46486 0.46693 0.47029 0.47374 0.47468 Eigenvalues --- 0.48015 0.48359 0.48807 0.50082 0.51215 Eigenvalues --- 0.52387 0.53093 0.54616 0.55121 0.59108 Eigenvalues --- 0.62461 0.64595 1.22129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.22196075D-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= 1.40508886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 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 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.218018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590358 2 9 0 -3.561558 -1.046822 1.719227 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807810 0.398154 -1.194911 5 7 0 -2.256767 1.996807 0.866904 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030652 2.790691 -0.215339 8 7 0 -3.938275 3.410145 0.846290 9 7 0 8.794286 0.587409 -1.735572 10 6 0 -1.523848 -0.145812 -0.105966 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829450 1.089773 13 6 0 -2.985933 -0.386783 -0.484953 14 6 0 -0.760048 -2.410789 -0.970516 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439400 -0.163292 -1.786867 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766100 -0.362165 -2.155100 21 6 0 -3.399941 2.371776 1.469668 22 6 0 2.418163 -1.093335 2.365032 23 6 0 -5.660591 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455658 25 6 0 -3.068446 3.618055 -0.172502 26 6 0 5.138314 -0.426524 1.262541 27 6 0 4.131933 -0.414780 -0.932657 28 6 0 6.369648 -0.127729 0.707303 29 6 0 5.358913 -0.115987 -1.500380 30 6 0 6.490982 0.030036 -0.683440 31 6 0 7.755491 0.336296 -1.260646 32 1 0 -1.480910 -1.969990 1.007471 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755025 0.369027 2.022855 35 1 0 -0.120090 -1.965628 -1.733757 36 1 0 -1.752158 -2.572907 -1.399523 37 1 0 -0.343169 -3.381836 -0.694659 38 1 0 -1.067679 1.334298 -1.263729 39 1 0 -2.718108 0.171290 -2.524768 40 1 0 -5.976005 -1.369981 0.872873 41 1 0 -5.106236 -0.186497 -3.168902 42 1 0 -3.783539 1.870526 2.347728 43 1 0 3.092350 -1.056908 3.208877 44 1 0 -3.189162 4.403556 -0.905308 45 1 0 5.064203 -0.543945 2.339124 46 1 0 3.253687 -0.528120 -1.558720 47 1 0 7.242958 -0.014491 1.340711 48 1 0 5.450966 0.006053 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899464 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123603 4.944876 7 N 5.805590 4.562097 6.340281 2.859920 1.361114 8 N 6.986641 4.557246 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822789 9.619166 11.440500 10 C 3.769824 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377915 2.386864 3.823046 12 C 3.503008 2.910067 6.372412 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203422 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291452 9.970651 4.342719 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581923 21 C 5.764465 3.431503 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030372 5.800719 23 C 7.480918 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174389 6.776325 25 C 6.931902 5.057952 6.174826 4.064919 2.089888 26 C 4.687810 8.733906 12.415668 6.486567 7.792065 27 C 4.985240 8.162216 11.110559 5.013052 7.061844 28 C 6.062721 10.024848 13.530478 7.443848 8.885615 29 C 6.297772 9.529278 12.338073 6.195654 8.250243 30 C 6.763725 10.391631 13.503820 7.325945 9.099168 31 C 8.182439 11.784238 14.765686 8.563776 10.369622 32 H 2.792865 2.384939 6.102382 3.303280 4.044403 33 H 3.169921 3.894481 7.417952 2.544572 2.078348 34 H 3.160362 2.315250 6.432916 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520075 5.199011 36 H 4.846372 3.915286 5.432173 3.124238 5.125779 37 H 3.965029 4.651577 7.072136 3.841154 5.918626 38 H 5.097769 4.559298 6.329190 0.973979 2.528329 39 H 6.397133 4.495186 4.500342 2.338638 3.879277 40 H 6.953924 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401298 42 H 5.637909 2.992525 5.760322 4.855218 2.130686 43 H 2.443900 6.818625 11.098985 6.059852 6.589618 44 H 7.884495 6.060816 6.605063 4.668829 3.130901 45 H 4.405046 8.662616 12.625252 6.917910 7.887930 46 H 4.927941 7.580340 10.212284 4.181638 6.528706 47 H 6.755972 10.860321 14.509672 8.450711 9.721861 48 H 7.127422 10.038430 12.483577 6.420999 8.672681 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620514 11.151001 13.294809 0.000000 10 C 3.259544 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477506 5.836094 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545998 13 C 4.680499 3.328904 4.134710 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042898 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548837 4.139089 4.254085 12.994162 2.566538 17 C 5.484105 3.630467 4.466749 12.256805 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600065 3.841609 21 C 6.177041 2.211264 1.325373 12.734076 3.512919 22 C 2.318871 6.444838 7.936764 7.764972 4.747956 23 C 7.395706 5.194957 4.979763 14.531225 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593931 1.327924 1.355642 12.343112 4.069018 26 C 3.742656 7.995541 9.862949 4.835584 6.807056 27 C 2.837452 6.983340 9.106204 4.835969 5.722203 28 C 4.879075 8.940553 10.899044 3.515384 7.935301 29 C 4.221949 8.043991 10.216564 3.514522 7.022655 30 C 5.079089 8.969871 11.069536 2.592846 8.037531 31 C 6.469239 10.143240 12.273219 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656495 2.161814 34 H 4.066576 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272761 2.816375 36 H 4.023631 5.499822 6.754236 11.014899 2.759747 37 H 3.183570 6.416965 7.837750 10.016561 3.494626 38 H 3.848405 2.036546 4.123305 9.901455 1.933710 39 H 5.242443 3.559118 4.831462 11.546913 2.716139 40 H 7.614854 5.836198 5.196408 15.126032 4.720002 41 H 7.550355 5.200615 5.515590 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286136 3.897748 43 H 3.361928 7.264601 8.658295 7.724210 5.755655 44 H 7.321726 2.102269 2.148518 12.603783 4.910089 45 H 4.100910 8.245123 9.945250 5.638850 7.038422 46 H 2.461048 6.383057 8.545076 5.654548 5.008142 47 H 5.844814 9.812757 11.704383 3.497487 8.886338 48 H 4.853834 8.324324 10.556864 3.495645 7.400315 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485165 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687629 8.310157 6.611697 4.721863 27 C 5.227046 6.045798 7.131987 5.283651 4.131765 28 C 7.355671 7.865525 9.434802 7.672028 5.972255 29 C 6.590749 7.325677 8.410760 6.556567 5.515998 30 C 7.549329 8.154406 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894044 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743978 3.893886 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426278 5.354412 7.007205 42 H 4.941368 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337549 6.752508 8.532573 6.954188 4.842847 46 H 4.582164 5.547623 6.332915 4.472192 3.733362 47 H 8.292694 8.715589 10.397205 8.667879 6.866072 48 H 7.060872 7.837445 8.700674 6.854965 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127123 6.924966 4.114125 4.741283 22 C 6.649440 7.239772 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567216 4.128240 7.414607 5.156639 4.759714 26 C 9.123935 9.107435 2.503358 10.490175 10.477683 27 C 8.196530 7.623517 2.482287 9.483036 8.981766 28 C 10.336041 10.121244 3.772444 11.691495 11.500139 29 C 9.523875 8.803104 3.759309 10.793023 10.149146 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873928 11.218382 5.693944 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952237 4.199342 4.726883 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554296 4.932954 36 H 3.347813 2.966996 5.334128 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551001 38 H 3.973710 2.853334 4.934914 5.020710 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308059 4.620576 7.161968 3.951116 5.121113 43 H 7.562597 8.271624 2.221464 8.915800 9.539924 44 H 5.448549 4.657882 8.147882 5.913410 5.173086 45 H 9.206924 9.459385 2.733616 10.582655 10.810456 46 H 7.470065 6.706905 2.674743 8.704368 8.043643 47 H 11.248063 11.131787 4.647522 12.615402 12.512356 48 H 9.895633 8.926793 4.628929 11.105515 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664148 5.218718 8.241949 0.000000 26 C 8.987501 3.009875 11.079726 1.404596 9.261149 27 C 8.382432 3.777856 9.803278 1.404065 8.287765 28 C 10.113041 4.392573 12.197015 2.426398 10.192280 29 C 9.577457 4.954254 11.044869 2.426744 9.312718 30 C 10.389898 5.209895 12.190081 2.806824 10.223385 31 C 11.663681 6.608817 13.463969 4.230180 11.362729 32 H 4.769406 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777072 6.106433 4.772430 3.893302 34 H 2.650050 4.435210 5.188769 6.037582 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298592 6.363691 6.447186 37 H 6.865291 4.714224 5.933426 5.295522 7.529824 38 H 3.739955 5.586807 5.063451 5.680929 3.226359 39 H 4.611133 7.203520 3.373346 7.386071 4.187610 40 H 4.581814 8.530248 2.162902 10.014641 5.867470 41 H 5.565297 9.384208 2.144957 9.807370 5.254104 42 H 1.081383 6.873564 4.810224 8.374185 3.149091 43 H 7.545234 1.080707 9.798918 2.938022 8.440640 44 H 3.132582 8.506059 5.763956 8.849565 1.081013 45 H 8.994393 2.702596 11.292860 2.164341 9.474729 46 H 7.864559 4.051345 8.925983 2.148186 7.686464 47 H 10.907896 5.048940 13.172284 3.409714 11.036769 48 H 10.014507 5.899607 11.226350 3.410425 9.560149 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747253 5.236957 6.895095 6.474619 7.219555 34 H 6.980623 6.633677 8.245469 7.953398 8.685366 35 H 6.244794 4.596367 7.173099 5.787496 6.985136 36 H 7.692344 6.284744 8.739642 7.524225 8.673953 37 H 6.527723 5.374626 7.590562 6.620325 7.638496 38 H 6.927978 5.495893 7.831751 6.592451 7.692281 39 H 8.742108 7.057007 9.650026 8.146789 9.392432 40 H 11.161095 10.312262 12.409100 11.648399 12.641516 41 H 11.164502 9.507716 12.112982 10.597560 11.862541 42 H 9.276505 8.867820 10.477177 10.116255 10.869277 43 H 2.893368 4.318028 4.226338 5.310343 5.280368 44 H 9.867933 8.764447 10.700650 9.687620 10.624599 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545934 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929342 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311897 4.500805 4.652688 3.455693 40 H 14.000617 4.536960 6.138541 4.707790 6.437473 41 H 13.013023 5.810846 6.567361 6.204318 5.485125 42 H 12.187019 4.674179 3.656003 2.544585 6.692941 43 H 6.607763 5.156996 4.584939 5.190085 5.964493 44 H 11.681366 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822026 6.887337 6.744363 46 H 4.593724 5.575010 4.866918 6.222519 3.671436 47 H 2.674471 8.946558 7.720708 9.031949 8.214242 48 H 2.673212 8.048978 7.046047 8.555324 5.969172 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997488 4.953118 0.000000 41 H 4.480568 6.246509 4.717250 2.499215 4.300358 42 H 6.157312 6.977075 4.550391 5.269133 4.181266 43 H 6.856009 5.696111 6.559567 8.254973 9.369631 44 H 7.140047 8.291947 3.748267 4.555943 6.652981 45 H 8.034734 6.818881 7.355836 9.205073 11.167740 46 H 5.409712 4.672009 4.714851 6.089726 9.581680 47 H 9.745076 8.545822 8.813003 10.686407 13.296512 48 H 7.740579 6.970189 6.780490 8.170896 12.014716 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423554 7.522586 0.000000 44 H 5.465127 4.165545 9.284427 0.000000 45 H 11.571687 9.171275 2.215357 10.154907 0.000000 46 H 8.520429 8.398594 4.799544 8.139944 4.297837 47 H 13.147958 11.231697 4.669500 11.549584 2.454409 48 H 10.575676 10.629229 6.335630 9.837479 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478941 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978241011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000301 -0.000004111 -0.000002102 2 9 -0.000000150 -0.000003057 -0.000001883 3 9 0.000000309 0.000001966 -0.000002411 4 8 0.000000137 0.000001841 0.000000708 5 7 -0.000000174 -0.000001589 0.000002988 6 7 -0.000000119 -0.000000285 -0.000001207 7 7 -0.000000208 0.000000292 0.000004276 8 7 -0.000000334 -0.000001595 0.000005000 9 7 0.000000102 0.000003278 0.000002465 10 6 0.000000050 0.000000021 -0.000000272 11 6 0.000000116 -0.000000492 -0.000002321 12 6 -0.000000185 -0.000001916 0.000001266 13 6 0.000000150 0.000000616 -0.000000996 14 6 0.000000286 0.000001488 -0.000003793 15 6 -0.000000106 -0.000001367 -0.000001902 16 6 -0.000000001 -0.000000958 -0.000001727 17 6 0.000000153 0.000002604 -0.000000637 18 6 -0.000000072 -0.000001480 -0.000000826 19 6 -0.000000111 -0.000000582 -0.000002319 20 6 0.000000350 0.000003100 -0.000001007 21 6 -0.000000480 -0.000002587 0.000003555 22 6 -0.000000281 -0.000003701 -0.000001147 23 6 0.000000285 0.000001557 -0.000002041 24 6 0.000000049 -0.000000509 -0.000000006 25 6 -0.000000164 -0.000000014 0.000005561 26 6 -0.000000048 -0.000001695 0.000000203 27 6 0.000000037 0.000001703 0.000000067 28 6 -0.000000228 -0.000000795 0.000000957 29 6 0.000000284 0.000002736 0.000000718 30 6 0.000000087 0.000001460 0.000001329 31 6 0.000000381 0.000002554 0.000001745 32 1 -0.000000034 -0.000001753 -0.000003192 33 1 -0.000000273 -0.000001969 0.000001967 34 1 -0.000000350 -0.000003404 0.000000550 35 1 0.000000363 0.000002737 -0.000002984 36 1 0.000000361 0.000002098 -0.000004206 37 1 0.000000304 0.000001065 -0.000005297 38 1 0.000000100 0.000001930 0.000002176 39 1 0.000000331 0.000003827 0.000000088 40 1 -0.000000056 -0.000001821 -0.000002870 41 1 0.000000479 0.000004717 -0.000000826 42 1 -0.000000505 -0.000004052 0.000002682 43 1 -0.000000387 -0.000004981 -0.000001056 44 1 -0.000000156 0.000001186 0.000006801 45 1 -0.000000334 -0.000003469 0.000000027 46 1 0.000000200 0.000002675 -0.000000221 47 1 -0.000000226 -0.000001723 0.000001191 48 1 0.000000368 0.000004453 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006801 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000036 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= -5.91D-12 DEPred=-1.22D-12 R= 4.85D+00 Trust test= 4.85D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00312 0.00486 0.00541 Eigenvalues --- 0.00726 0.00990 0.01332 0.01387 0.01542 Eigenvalues --- 0.01641 0.01807 0.01926 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02335 Eigenvalues --- 0.02424 0.02468 0.02815 0.02998 0.03898 Eigenvalues --- 0.04580 0.04957 0.05167 0.05460 0.05628 Eigenvalues --- 0.05667 0.05904 0.06008 0.06653 0.06889 Eigenvalues --- 0.07745 0.07912 0.08408 0.09248 0.12720 Eigenvalues --- 0.14443 0.15255 0.15698 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16018 Eigenvalues --- 0.16024 0.16063 0.16118 0.16378 0.17403 Eigenvalues --- 0.17864 0.19012 0.19539 0.21053 0.21994 Eigenvalues --- 0.22444 0.22838 0.23199 0.23567 0.23865 Eigenvalues --- 0.24083 0.24544 0.24582 0.24892 0.24976 Eigenvalues --- 0.25089 0.25528 0.26002 0.26301 0.27093 Eigenvalues --- 0.27437 0.28462 0.29356 0.30273 0.31575 Eigenvalues --- 0.32220 0.33193 0.33358 0.33687 0.34376 Eigenvalues --- 0.34493 0.34562 0.34667 0.34852 0.35243 Eigenvalues --- 0.35347 0.35378 0.35436 0.35529 0.35619 Eigenvalues --- 0.35629 0.35707 0.35919 0.36006 0.36307 Eigenvalues --- 0.36791 0.41038 0.41623 0.42286 0.42507 Eigenvalues --- 0.42718 0.43352 0.45151 0.45379 0.45907 Eigenvalues --- 0.46468 0.46702 0.47059 0.47332 0.47471 Eigenvalues --- 0.48035 0.48365 0.48793 0.50055 0.51226 Eigenvalues --- 0.52311 0.53092 0.54596 0.55150 0.59133 Eigenvalues --- 0.62461 0.64605 1.22188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.34196029D-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= 1.42375028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.142007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590360 2 9 0 -3.561558 -1.046825 1.719228 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938273 3.410149 0.846281 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034819 0.121718 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371781 1.469662 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618055 -0.172511 26 6 0 5.138318 -0.426540 1.262540 27 6 0 4.131928 -0.414763 -0.932654 28 6 0 6.369651 -0.127743 0.707301 29 6 0 5.358909 -0.115969 -1.500378 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336300 -1.260646 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199537 34 1 0 -1.755028 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694653 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369983 0.872874 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783540 1.870534 2.347724 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189158 4.403554 -0.905319 45 1 0 5.064210 -0.543975 2.339121 46 1 0 3.253680 -0.528092 -1.558716 47 1 0 7.242964 -0.014518 1.340708 48 1 0 5.450958 0.006084 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557254 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835614 14 C 3.988470 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431510 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800722 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057957 6.174827 4.064917 2.089888 26 C 4.687811 8.733908 12.415670 6.486571 7.792074 27 C 4.985240 8.162212 11.110556 5.013044 7.061833 28 C 6.062721 10.024850 13.530479 7.443850 8.885621 29 C 6.297772 9.529275 12.338070 6.195647 8.250233 30 C 6.763725 10.391630 13.503819 7.325943 9.099166 31 C 8.182439 11.784237 14.765685 8.563774 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417951 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960945 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198076 2.599239 4.766018 5.401295 42 H 5.637914 2.992534 5.760323 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589622 44 H 7.884498 6.060821 6.605064 4.668827 3.130900 45 H 4.405046 8.662620 12.625257 6.917918 7.887947 46 H 4.927941 7.580334 10.212279 4.181623 6.528686 47 H 6.755972 10.860323 14.509675 8.450716 9.721873 48 H 7.127422 10.038425 12.483572 6.420988 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545997 13 C 4.680498 3.328903 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484105 3.630464 4.466747 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696941 14.280697 3.858752 20 C 6.819286 4.602807 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995550 9.862958 4.835584 6.807060 27 C 2.837452 6.983326 9.106191 4.835969 5.722198 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043977 10.216551 3.514522 7.022650 30 C 5.079090 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242444 3.559113 4.831458 11.546912 2.716139 40 H 7.614853 5.836201 5.196414 15.126031 4.720002 41 H 7.550355 5.200612 5.515587 13.995636 4.713463 42 H 6.480332 3.238616 2.156081 13.286134 3.897750 43 H 3.361928 7.264604 8.658300 7.724211 5.755657 44 H 7.321723 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245140 9.945268 5.638850 7.038429 46 H 2.461048 6.383032 8.545053 5.654549 5.008132 47 H 5.844814 9.812768 11.704395 3.497487 8.886343 48 H 4.853834 8.324302 10.556843 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932430 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687637 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131982 5.283654 4.131765 28 C 7.355671 7.865531 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708870 6.203380 5.552243 43 H 4.942717 5.336943 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752522 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332907 4.472199 3.733362 47 H 8.292694 8.715599 10.397209 8.667876 6.866072 48 H 7.060872 7.837434 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127121 6.924967 4.114128 4.741282 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414607 5.156642 4.759712 26 C 9.123938 9.107438 2.503358 10.490178 10.477686 27 C 8.196526 7.623512 2.482287 9.483032 8.981762 28 C 10.336042 10.121247 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793020 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861112 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952235 4.199340 4.726887 4.237146 5.201587 35 H 4.537992 3.777442 4.084468 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519711 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620575 7.161970 3.951120 5.121112 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448552 4.657880 8.147882 5.913414 5.173084 45 H 9.206929 9.459391 2.733616 10.582660 10.810461 46 H 7.470059 6.706897 2.674743 8.704362 8.043636 47 H 11.248066 11.131791 4.647522 12.615405 12.512360 48 H 9.895628 8.926786 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241947 0.000000 26 C 8.987510 3.009875 11.079728 1.404596 9.261158 27 C 8.382422 3.777856 9.803275 1.404065 8.287750 28 C 10.113047 4.392573 12.197017 2.426397 10.192286 29 C 9.577446 4.954255 11.044865 2.426744 9.312703 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663678 6.608817 13.463969 4.230180 11.362723 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772431 3.893303 34 H 2.650050 4.435215 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187606 40 H 4.581818 8.530249 2.162902 10.014640 5.867475 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873569 4.810226 8.374187 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440644 44 H 3.132581 8.506062 5.763957 8.849563 1.081013 45 H 8.994411 2.702596 11.292865 2.164341 9.474747 46 H 7.864540 4.051346 8.925976 2.148186 7.686439 47 H 10.907908 5.048940 13.172288 3.409714 11.036781 48 H 10.014490 5.899607 11.226345 3.410425 9.560125 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747262 5.236948 6.895101 6.474612 7.219554 34 H 6.980632 6.633673 8.245476 7.953395 8.685367 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739640 7.524228 8.673953 37 H 6.527717 5.374633 7.590558 6.620331 7.638497 38 H 6.927983 5.495882 7.831754 6.592441 7.692278 39 H 8.742112 7.057003 9.650029 8.146785 9.392432 40 H 11.161097 10.312259 12.409101 11.648397 12.641516 41 H 11.164505 9.507712 12.112984 10.597557 11.862540 42 H 9.276514 8.867812 10.477184 10.116247 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764430 10.700656 9.687602 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437471 41 H 13.013022 5.810847 6.567360 6.204315 5.485127 42 H 12.187018 4.674183 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190091 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822042 6.887351 6.744359 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674471 8.946558 7.720718 9.031959 8.214239 48 H 2.673213 8.048979 7.046035 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944864 6.183327 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269131 4.181272 43 H 6.856009 5.696109 6.559567 8.254975 9.369633 44 H 7.140046 8.291946 3.748265 4.555938 6.652986 45 H 8.034729 6.818871 7.355846 9.205080 11.167744 46 H 5.409718 4.672023 4.714831 6.089717 9.581675 47 H 9.745072 8.545815 8.813010 10.686412 13.296514 48 H 7.740584 6.970199 6.780473 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171292 2.215357 10.154926 0.000000 46 H 8.520422 8.398579 4.799545 8.139916 4.297837 47 H 13.147962 11.231709 4.669500 11.549596 2.454409 48 H 10.575670 10.629215 6.335631 9.837452 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977211635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3344 2930. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000004131 -0.000002178 2 9 -0.000000159 -0.000003048 -0.000001803 3 9 0.000000335 0.000001969 -0.000002396 4 8 0.000000096 0.000001810 0.000000727 5 7 0.000000008 -0.000001546 0.000002815 6 7 -0.000000219 -0.000000272 -0.000001339 7 7 -0.000000346 0.000000309 0.000004389 8 7 -0.000000392 -0.000001488 0.000004930 9 7 0.000000170 0.000003315 0.000002442 10 6 0.000000086 0.000000023 -0.000000272 11 6 0.000000175 -0.000000453 -0.000002284 12 6 -0.000000170 -0.000001953 0.000001326 13 6 0.000000221 0.000000625 -0.000001014 14 6 0.000000295 0.000001480 -0.000003781 15 6 -0.000000115 -0.000001393 -0.000001789 16 6 -0.000000038 -0.000000973 -0.000001799 17 6 0.000000081 0.000002601 -0.000000695 18 6 -0.000000018 -0.000001542 -0.000000755 19 6 -0.000000148 -0.000000596 -0.000002279 20 6 0.000000386 0.000003098 -0.000000959 21 6 -0.000000541 -0.000002589 0.000003632 22 6 -0.000000377 -0.000003675 -0.000001109 23 6 0.000000269 0.000001571 -0.000002103 24 6 0.000000073 -0.000000496 0.000000006 25 6 -0.000000070 -0.000000114 0.000005579 26 6 0.000000086 -0.000001693 0.000000206 27 6 0.000000059 0.000001740 -0.000000010 28 6 -0.000000222 -0.000000778 0.000000736 29 6 0.000000471 0.000002786 0.000000759 30 6 0.000000192 0.000001486 0.000001385 31 6 0.000000006 0.000002428 0.000001877 32 1 -0.000000033 -0.000001732 -0.000003221 33 1 -0.000000282 -0.000001970 0.000001974 34 1 -0.000000348 -0.000003385 0.000000533 35 1 0.000000365 0.000002733 -0.000002994 36 1 0.000000350 0.000002095 -0.000004209 37 1 0.000000303 0.000001064 -0.000005302 38 1 0.000000081 0.000001928 0.000002163 39 1 0.000000350 0.000003838 0.000000092 40 1 -0.000000045 -0.000001819 -0.000002865 41 1 0.000000482 0.000004717 -0.000000827 42 1 -0.000000500 -0.000004106 0.000002698 43 1 -0.000000397 -0.000004971 -0.000001055 44 1 -0.000000166 0.000001201 0.000006800 45 1 -0.000000355 -0.000003454 0.000000034 46 1 0.000000195 0.000002655 -0.000000225 47 1 -0.000000275 -0.000001723 0.000001184 48 1 0.000000332 0.000004429 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006800 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000052 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= 4.55D-12 DEPred=-1.14D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00312 0.00485 0.00540 Eigenvalues --- 0.00726 0.00990 0.01333 0.01387 0.01542 Eigenvalues --- 0.01640 0.01807 0.01925 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02336 Eigenvalues --- 0.02425 0.02468 0.02815 0.02997 0.03897 Eigenvalues --- 0.04583 0.04957 0.05169 0.05460 0.05628 Eigenvalues --- 0.05667 0.05908 0.06010 0.06656 0.06888 Eigenvalues --- 0.07746 0.07913 0.08406 0.09248 0.12722 Eigenvalues --- 0.14439 0.15265 0.15696 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16019 Eigenvalues --- 0.16023 0.16064 0.16116 0.16378 0.17404 Eigenvalues --- 0.17876 0.19014 0.19562 0.21048 0.21989 Eigenvalues --- 0.22441 0.22836 0.23202 0.23566 0.23848 Eigenvalues --- 0.24092 0.24540 0.24583 0.24902 0.24977 Eigenvalues --- 0.25100 0.25526 0.26004 0.26297 0.27086 Eigenvalues --- 0.27433 0.28468 0.29334 0.30270 0.31583 Eigenvalues --- 0.32212 0.33190 0.33358 0.33693 0.34375 Eigenvalues --- 0.34493 0.34563 0.34665 0.34851 0.35236 Eigenvalues --- 0.35347 0.35377 0.35434 0.35528 0.35614 Eigenvalues --- 0.35630 0.35704 0.35924 0.36007 0.36320 Eigenvalues --- 0.36791 0.41063 0.41641 0.42234 0.42500 Eigenvalues --- 0.42817 0.43368 0.45031 0.45388 0.45903 Eigenvalues --- 0.46469 0.46706 0.47081 0.47320 0.47489 Eigenvalues --- 0.48058 0.48324 0.48805 0.50011 0.51178 Eigenvalues --- 0.52287 0.53085 0.54574 0.55166 0.59168 Eigenvalues --- 0.62470 0.64629 1.22233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.55671300D-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= 1.41788468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 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0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.738559D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590362 2 9 0 -3.561560 -1.046824 1.719227 3 9 0 -6.947958 -0.992621 -1.521404 4 8 0 -0.807807 0.398151 -1.194909 5 7 0 -2.256767 1.996808 0.866901 6 7 0 1.600790 -1.023311 0.196128 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938274 3.410148 0.846282 9 7 0 8.794282 0.587415 -1.735576 10 6 0 -1.523847 -0.145814 -0.105964 11 6 0 -0.842235 -1.501018 0.250461 12 6 0 -1.428046 0.829451 1.089774 13 6 0 -2.985932 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970509 15 6 0 0.517353 -1.309154 0.857988 16 6 0 -3.939319 -0.824014 0.435020 17 6 0 -3.439398 -0.163293 -1.786867 18 6 0 2.690200 -0.895049 1.030123 19 6 0 -5.271887 -1.034817 0.121715 20 6 0 -4.766097 -0.362166 -2.155101 21 6 0 -3.399942 2.371779 1.469663 22 6 0 2.418165 -1.093336 2.365035 23 6 0 -5.660589 -0.795968 -1.188480 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172509 26 6 0 5.138318 -0.426537 1.262539 27 6 0 4.131928 -0.414766 -0.932655 28 6 0 6.369650 -0.127741 0.707299 29 6 0 5.358908 -0.115972 -1.500380 30 6 0 6.490980 0.030039 -0.683442 31 6 0 7.755488 0.336300 -1.260649 32 1 0 -1.480910 -1.969990 1.007477 33 1 0 -0.388117 1.150031 1.199540 34 1 0 -1.755030 0.369029 2.022856 35 1 0 -0.120091 -1.965633 -1.733751 36 1 0 -1.752159 -2.572911 -1.399516 37 1 0 -0.343170 -3.381839 -0.694651 38 1 0 -1.067676 1.334296 -1.263728 39 1 0 -2.718105 0.171289 -2.524767 40 1 0 -5.976007 -1.369982 0.872870 41 1 0 -5.106232 -0.186497 -3.168903 42 1 0 -3.783542 1.870531 2.347724 43 1 0 3.092352 -1.056907 3.208879 44 1 0 -3.189157 4.403554 -0.905316 45 1 0 5.064210 -0.543971 2.339120 46 1 0 3.253679 -0.528097 -1.558716 47 1 0 7.242964 -0.014513 1.340705 48 1 0 5.450957 0.006080 -2.574482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429330 0.000000 3 F 8.750079 4.687464 0.000000 4 O 4.497805 4.261842 6.304149 0.000000 5 N 4.899467 3.419450 6.053755 2.984334 0.000000 6 N 2.573566 5.382401 8.719629 3.123600 4.944875 7 N 5.805592 4.562101 6.340280 2.859919 1.361114 8 N 6.986645 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822784 9.619161 11.440496 10 C 3.769825 2.880177 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116255 6.372198 2.818297 5.004316 15 C 1.755707 4.177090 7.841719 2.980826 4.315693 16 C 5.210254 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291455 9.970651 4.342716 5.732535 19 C 6.532893 2.340386 2.347516 4.869795 4.340162 20 C 7.367164 4.114619 2.357872 4.143442 4.581920 21 C 5.764470 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014677 10.140946 5.030371 5.800722 23 C 7.480921 3.594943 1.344183 4.997544 4.859032 24 C 3.975589 7.679274 11.131277 5.174385 6.776326 25 C 6.931905 5.057956 6.174826 4.064917 2.089888 26 C 4.687811 8.733911 12.415669 6.486568 7.792073 27 C 4.985240 8.162214 11.110554 5.013042 7.061835 28 C 6.062722 10.024852 13.530477 7.443847 8.885621 29 C 6.297773 9.529276 12.338067 6.195645 8.250234 30 C 6.763726 10.391632 13.503817 7.325941 9.099166 31 C 8.182439 11.784238 14.765681 8.563771 10.369619 32 H 2.792865 2.384938 6.102385 3.303280 4.044403 33 H 3.169922 3.894482 7.417951 2.544573 2.078348 34 H 3.160368 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960945 6.900116 2.520075 5.199010 36 H 4.846372 3.915282 5.432172 3.124239 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097768 4.559299 6.329191 0.973979 2.528327 39 H 6.397134 4.495186 4.500342 2.338638 3.879274 40 H 6.953928 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198076 2.599239 4.766017 5.401295 42 H 5.637915 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818630 11.098988 6.059850 6.589621 44 H 7.884497 6.060820 6.605062 4.668827 3.130900 45 H 4.405046 8.662623 12.625257 6.917915 7.887946 46 H 4.927941 7.580335 10.212275 4.181622 6.528689 47 H 6.755973 10.860326 14.509673 8.450713 9.721871 48 H 7.127422 10.038427 12.483568 6.420987 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150994 13.294803 0.000000 10 C 3.259542 2.981923 4.402396 10.471726 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661308 2.431650 3.608397 10.608354 1.545997 13 C 4.680497 3.328903 4.134711 11.886403 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490344 8.878688 2.539500 16 C 5.548837 4.139090 4.254088 12.994160 2.566539 17 C 5.484104 3.630464 4.466747 12.256799 2.548544 18 C 1.377974 6.117375 7.906022 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280696 3.858752 20 C 6.819285 4.602807 4.891211 13.600059 3.841609 21 C 6.177041 2.211265 1.325373 12.734072 3.512920 22 C 2.318871 6.444840 7.936768 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531220 4.325179 24 C 2.452685 6.938163 8.890294 5.399669 5.567447 25 C 6.593929 1.327924 1.355642 12.343103 4.069018 26 C 3.742656 7.995548 9.862958 4.835583 6.807059 27 C 2.837453 6.983326 9.106192 4.835969 5.722197 28 C 4.879075 8.940557 10.899049 3.515384 7.935303 29 C 4.221949 8.043977 10.216552 3.514522 7.022649 30 C 5.079090 8.969866 11.069532 2.592846 8.037528 31 C 6.469239 10.143234 12.273213 1.169490 9.363322 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112234 2.718745 4.223332 9.656495 2.161814 34 H 4.066580 3.309070 3.924192 11.200959 2.202359 35 H 2.752060 5.345877 7.080544 9.272761 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183570 6.416965 7.837751 10.016562 3.494626 38 H 3.848401 2.036544 4.123304 9.901448 1.933710 39 H 5.242441 3.559114 4.831459 11.546906 2.716139 40 H 7.614854 5.836200 5.196412 15.126031 4.720003 41 H 7.550353 5.200612 5.515586 13.995630 4.713463 42 H 6.480333 3.238616 2.156082 13.286135 3.897750 43 H 3.361928 7.264603 8.658299 7.724211 5.755656 44 H 7.321723 2.102269 2.148518 12.603772 4.910089 45 H 4.100910 8.245137 9.945267 5.638849 7.038428 46 H 2.461048 6.383035 8.545056 5.654549 5.008132 47 H 5.844814 9.812765 11.704394 3.497486 8.886341 48 H 4.853835 8.324304 10.556845 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047446 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175582 3.077196 1.395157 3.821143 4.502908 17 C 3.561666 3.647758 1.396625 3.591185 4.895317 18 C 3.667856 4.465132 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841791 5.842316 20 C 4.741351 4.805388 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077813 5.074135 2.795742 5.164345 6.528274 24 C 4.932429 5.641408 7.049970 5.295438 3.580019 25 C 5.598196 3.472833 4.017856 6.504804 6.180392 26 C 6.160018 6.687637 8.310159 6.611694 4.721863 27 C 5.227046 6.045792 7.131981 5.283653 4.131765 28 C 7.355670 7.865531 9.434802 7.672026 5.972255 29 C 6.590749 7.325672 8.410755 6.556569 5.515999 30 C 7.549328 8.154406 9.488151 7.656206 6.312976 31 C 8.920764 9.492364 10.793640 8.952378 7.719245 32 H 1.095862 2.801149 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186516 2.642750 34 H 2.733433 1.090664 2.894042 4.204478 3.055641 35 H 2.162049 4.182766 3.502186 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741900 39 H 3.743980 3.893884 2.131670 3.594001 4.909473 40 H 5.173023 5.056530 3.427959 5.629169 6.493661 41 H 5.621537 5.718176 3.426277 5.354412 7.007204 42 H 4.941370 2.866121 3.708869 6.203379 5.552244 43 H 4.942717 5.336942 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752521 8.532578 6.954183 4.842848 46 H 4.582163 5.547611 6.332905 4.472197 3.733362 47 H 8.292694 8.715598 10.397208 8.667876 6.866073 48 H 7.060872 7.837436 8.700665 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656554 6.785490 0.000000 19 C 1.385040 2.785723 8.014959 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127121 6.924968 4.114127 4.741281 22 C 6.649443 7.239773 1.376703 8.010793 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386598 24 C 7.941633 7.779522 1.463879 9.287645 9.147621 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123939 9.107436 2.503358 10.490179 10.477683 27 C 8.196526 7.623509 2.482287 9.483032 8.981759 28 C 10.336043 10.121243 3.772444 11.691497 11.500138 29 C 9.523871 8.803096 3.759310 10.793020 10.149138 30 C 10.524804 9.993365 4.270600 11.838380 11.359639 31 C 11.873926 11.218377 5.693945 13.172069 12.572907 32 H 2.772137 3.861112 4.307455 4.003827 4.835231 33 H 4.134293 4.466964 3.699607 5.457699 5.719010 34 H 2.952236 4.199340 4.726889 4.237147 5.201587 35 H 4.537991 3.777440 4.084468 5.554293 4.932952 36 H 3.347810 2.966998 5.334127 4.131387 3.813414 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934912 5.020711 4.165435 39 H 3.352958 1.084760 6.559274 3.870447 2.148371 40 H 2.153576 3.868421 8.680635 1.082753 3.412944 41 H 3.841403 2.165386 8.883592 3.402243 1.083672 42 H 3.308062 4.620575 7.161972 3.951118 5.121111 43 H 7.562601 8.271626 2.221464 8.915804 9.539926 44 H 5.448551 4.657880 8.147881 5.913412 5.173083 45 H 9.206930 9.459389 2.733616 10.582662 10.810459 46 H 7.470058 6.706894 2.674743 8.704361 8.043633 47 H 11.248066 11.131788 4.647522 12.615405 12.512357 48 H 9.895627 8.926782 4.628930 11.105509 10.232287 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712841 8.830751 0.000000 24 C 8.028483 2.531810 9.800409 0.000000 25 C 2.088018 7.664150 5.218717 8.241947 0.000000 26 C 8.987511 3.009876 11.079728 1.404596 9.261156 27 C 8.382423 3.777857 9.803272 1.404065 8.287750 28 C 10.113048 4.392574 12.197015 2.426397 10.192284 29 C 9.577448 4.954255 11.044863 2.426744 9.312703 30 C 10.389896 5.209896 12.190077 2.806824 10.223379 31 C 11.663678 6.608817 13.463965 4.230180 11.362722 32 H 4.769408 4.220695 4.865211 5.680621 5.927804 33 H 3.261399 3.777074 6.106432 4.772432 3.893303 34 H 2.650050 4.435217 5.188766 6.037587 4.135317 35 H 6.311293 4.899356 5.688810 4.866764 6.504446 36 H 5.949566 5.809697 4.298591 6.363690 6.447185 37 H 6.865292 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586806 5.063451 5.680925 3.226358 39 H 4.611131 7.203520 3.373345 7.386067 4.187606 40 H 4.581817 8.530252 2.162902 10.014642 5.867473 41 H 5.565294 9.384209 2.144957 9.807367 5.254101 42 H 1.081383 6.873571 4.810225 8.374188 3.149091 43 H 7.545240 1.080707 9.798920 2.938023 8.440643 44 H 3.132581 8.506060 5.763956 8.849562 1.081013 45 H 8.994411 2.702597 11.292865 2.164341 9.474744 46 H 7.864543 4.051346 8.925974 2.148187 7.686441 47 H 10.907908 5.048940 13.172286 3.409713 11.036778 48 H 10.014492 5.899608 11.226341 3.410425 9.560126 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413503 2.413522 1.404911 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747262 5.236951 6.895101 6.474614 7.219556 34 H 6.980634 6.633675 8.245477 7.953397 8.685369 35 H 6.244792 4.596369 7.173097 5.787498 6.985135 36 H 7.692342 6.284745 8.739640 7.524227 8.673952 37 H 6.527718 5.374631 7.590558 6.620330 7.638497 38 H 6.927980 5.495880 7.831750 6.592439 7.692275 39 H 8.742108 7.056999 9.650024 8.146780 9.392427 40 H 11.161099 10.312259 12.409102 11.648397 12.641516 41 H 11.164502 9.507708 12.112979 10.597551 11.862535 42 H 9.276515 8.867815 10.477185 10.116249 10.869277 43 H 2.893369 4.318029 4.226339 5.310345 5.280369 44 H 9.867939 8.764431 10.700653 9.687602 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145982 3.399667 47 H 2.146021 3.873876 1.084758 3.410531 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545934 3.311437 0.000000 34 H 10.061432 2.564595 1.776587 0.000000 35 H 8.218726 3.060422 4.287586 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513053 1.773174 37 H 8.929343 2.486969 4.912008 4.842232 1.770630 38 H 8.879427 4.030811 2.561922 3.493684 3.465309 39 H 10.550894 4.311899 4.500805 4.652686 3.455693 40 H 14.000616 4.536962 6.138541 4.707789 6.437470 41 H 13.013016 5.810848 6.567360 6.204316 5.485124 42 H 12.187019 4.674182 3.656003 2.544585 6.692941 43 H 6.607764 5.156997 4.584941 5.190092 5.964492 44 H 11.681356 6.870149 4.781387 5.187322 7.118428 45 H 4.579977 6.829744 5.822040 6.887352 6.744359 46 H 4.593725 5.575010 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720718 9.031961 8.214239 48 H 2.673212 8.048979 7.046038 8.555320 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969033 4.805276 0.000000 39 H 3.119275 4.649124 2.380488 0.000000 40 H 4.944862 6.183328 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717249 2.499214 4.300357 42 H 6.157313 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559565 8.254973 9.369636 44 H 7.140047 8.291946 3.748265 4.555939 6.652984 45 H 8.034730 6.818873 7.355843 9.205076 11.167747 46 H 5.409716 4.672020 4.714831 6.089713 9.581674 47 H 9.745072 8.545816 8.813006 10.686406 13.296516 48 H 7.740583 6.970198 6.780472 8.170884 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522593 0.000000 44 H 5.465123 4.165545 9.284428 0.000000 45 H 11.571690 9.171293 2.215358 10.154922 0.000000 46 H 8.520417 8.398582 4.799545 8.139918 4.297837 47 H 13.147957 11.231710 4.669501 11.549592 2.454409 48 H 10.575664 10.629218 6.335631 9.837453 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935733 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977629404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1624 975. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000330 -0.000004157 -0.000001913 2 9 -0.000000207 -0.000003005 -0.000002083 3 9 0.000000238 0.000001960 -0.000002448 4 8 0.000000153 0.000001848 0.000000699 5 7 -0.000000365 -0.000001539 0.000003115 6 7 0.000000230 -0.000000215 -0.000001173 7 7 -0.000000102 0.000000128 0.000004371 8 7 -0.000000326 -0.000001717 0.000005132 9 7 0.000000184 0.000003298 0.000002415 10 6 -0.000000040 0.000000056 -0.000000287 11 6 -0.000000025 -0.000000497 -0.000002402 12 6 -0.000000250 -0.000001854 0.000001296 13 6 0.000000028 0.000000512 -0.000000786 14 6 0.000000270 0.000001471 -0.000003808 15 6 0.000000042 -0.000001353 -0.000001845 16 6 -0.000000019 -0.000000968 -0.000001786 17 6 0.000000332 0.000002615 -0.000000533 18 6 -0.000000128 -0.000001496 -0.000000936 19 6 0.000000121 -0.000000555 -0.000002208 20 6 0.000000319 0.000003130 -0.000001151 21 6 -0.000000340 -0.000002620 0.000003459 22 6 -0.000000248 -0.000003647 -0.000001358 23 6 0.000000189 0.000001486 -0.000001849 24 6 -0.000000122 -0.000000521 -0.000000200 25 6 -0.000000240 0.000000093 0.000005503 26 6 -0.000000392 -0.000001764 0.000000247 27 6 0.000000130 0.000001698 0.000000259 28 6 -0.000000093 -0.000000767 0.000001161 29 6 -0.000000063 0.000002654 0.000000675 30 6 -0.000000060 0.000001444 0.000001171 31 6 0.000000553 0.000002595 0.000001687 32 1 -0.000000046 -0.000001748 -0.000003183 33 1 -0.000000241 -0.000001978 0.000001968 34 1 -0.000000325 -0.000003380 0.000000498 35 1 0.000000371 0.000002744 -0.000002986 36 1 0.000000363 0.000002100 -0.000004197 37 1 0.000000314 0.000001052 -0.000005286 38 1 0.000000098 0.000001924 0.000002162 39 1 0.000000357 0.000003846 0.000000040 40 1 -0.000000042 -0.000001808 -0.000002903 41 1 0.000000453 0.000004729 -0.000000900 42 1 -0.000000447 -0.000004010 0.000002574 43 1 -0.000000436 -0.000004988 -0.000001073 44 1 -0.000000160 0.000001228 0.000006759 45 1 -0.000000301 -0.000003465 0.000000049 46 1 0.000000320 0.000002692 -0.000000161 47 1 -0.000000120 -0.000001714 0.000001246 48 1 0.000000399 0.000004459 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000048 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 Trust test= 0.00D+00 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00485 0.00541 Eigenvalues --- 0.00726 0.00990 0.01333 0.01387 0.01541 Eigenvalues --- 0.01641 0.01807 0.01926 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02335 Eigenvalues --- 0.02425 0.02468 0.02813 0.02996 0.03902 Eigenvalues --- 0.04589 0.04958 0.05170 0.05460 0.05628 Eigenvalues --- 0.05667 0.05912 0.06015 0.06655 0.06892 Eigenvalues --- 0.07737 0.07916 0.08408 0.09247 0.12719 Eigenvalues --- 0.14442 0.15266 0.15688 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16018 Eigenvalues --- 0.16024 0.16063 0.16116 0.16379 0.17403 Eigenvalues --- 0.17875 0.19011 0.19563 0.21089 0.21992 Eigenvalues --- 0.22450 0.22834 0.23198 0.23566 0.23859 Eigenvalues --- 0.24096 0.24551 0.24582 0.24894 0.24977 Eigenvalues --- 0.25085 0.25527 0.26001 0.26302 0.27101 Eigenvalues --- 0.27439 0.28473 0.29336 0.30276 0.31580 Eigenvalues --- 0.32163 0.33189 0.33359 0.33694 0.34378 Eigenvalues --- 0.34492 0.34562 0.34668 0.34851 0.35242 Eigenvalues --- 0.35348 0.35381 0.35435 0.35529 0.35607 Eigenvalues --- 0.35633 0.35698 0.35917 0.36003 0.36278 Eigenvalues --- 0.36813 0.41054 0.41617 0.42345 0.42583 Eigenvalues --- 0.42752 0.43354 0.45073 0.45377 0.45922 Eigenvalues --- 0.46480 0.46696 0.47048 0.47379 0.47492 Eigenvalues --- 0.48044 0.48310 0.48786 0.50101 0.51170 Eigenvalues --- 0.52350 0.53079 0.54589 0.55151 0.59133 Eigenvalues --- 0.62459 0.64570 1.22232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.32618232D-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= 1.42091094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.054442D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561558 -1.046824 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846281 9 7 0 8.794284 0.587415 -1.735573 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172510 26 6 0 5.138317 -0.426539 1.262540 27 6 0 4.131928 -0.414764 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358909 -0.115970 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336301 -1.260646 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150031 1.199537 34 1 0 -1.755027 0.369030 2.022854 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572911 -1.399518 37 1 0 -0.343170 -3.381838 -0.694653 38 1 0 -1.067677 1.334295 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106236 -0.186498 -3.168900 42 1 0 -3.783540 1.870532 2.347723 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189158 4.403554 -0.905318 45 1 0 5.064209 -0.543974 2.339121 46 1 0 3.253680 -0.528093 -1.558716 47 1 0 7.242964 -0.014517 1.340708 48 1 0 5.450958 0.006083 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899467 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557253 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174387 6.776325 25 C 6.931905 5.057957 6.174827 4.064917 2.089888 26 C 4.687811 8.733908 12.415670 6.486570 7.792073 27 C 4.985240 8.162212 11.110556 5.013044 7.061833 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529275 12.338070 6.195646 8.250232 30 C 6.763725 10.391630 13.503819 7.325943 9.099165 31 C 8.182440 11.784237 14.765685 8.563774 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417951 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637914 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589621 44 H 7.884498 6.060821 6.605063 4.668827 3.130900 45 H 4.405045 8.662620 12.625256 6.917917 7.887946 46 H 4.927941 7.580334 10.212278 4.181623 6.528686 47 H 6.755972 10.860323 14.509674 8.450716 9.721871 48 H 7.127422 10.038425 12.483571 6.420988 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254088 12.994161 2.566539 17 C 5.484105 3.630465 4.466747 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696940 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194957 4.979763 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995548 9.862957 4.835584 6.807059 27 C 2.837452 6.983325 9.106191 4.835969 5.722198 28 C 4.879075 8.940557 10.899049 3.515384 7.935303 29 C 4.221949 8.043976 10.216550 3.514522 7.022650 30 C 5.079089 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143234 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752061 5.345877 7.080544 9.272763 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901450 1.933710 39 H 5.242443 3.559114 4.831458 11.546911 2.716139 40 H 7.614853 5.836201 5.196413 15.126031 4.720002 41 H 7.550355 5.200612 5.515586 13.995636 4.713463 42 H 6.480331 3.238616 2.156082 13.286133 3.897749 43 H 3.361928 7.264603 8.658299 7.724211 5.755656 44 H 7.321723 2.102269 2.148518 12.603773 4.910089 45 H 4.100910 8.245138 9.945267 5.638850 7.038428 46 H 2.461048 6.383032 8.545053 5.654549 5.008132 47 H 5.844814 9.812767 11.704394 3.497487 8.886342 48 H 4.853834 8.324302 10.556842 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485167 6.150277 4.791930 2.435334 23 C 5.077812 5.074135 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045790 7.131982 5.283654 4.131765 28 C 7.355670 7.865530 9.434803 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752521 8.532578 6.954183 4.842847 46 H 4.582163 5.547608 6.332907 4.472199 3.733362 47 H 8.292694 8.715597 10.397209 8.667876 6.866072 48 H 7.060872 7.837433 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127121 6.924967 4.114127 4.741281 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567219 4.128237 7.414606 5.156642 4.759712 26 C 9.123938 9.107438 2.503358 10.490178 10.477685 27 C 8.196526 7.623512 2.482287 9.483032 8.981762 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803099 3.759310 10.793020 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334128 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165437 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620574 7.161970 3.951118 5.121111 43 H 7.562598 8.271626 2.221464 8.915802 9.539926 44 H 5.448552 4.657880 8.147881 5.913413 5.173084 45 H 9.206928 9.459391 2.733616 10.582660 10.810461 46 H 7.470059 6.706896 2.674743 8.704362 8.043636 47 H 11.248066 11.131791 4.647522 12.615405 12.512360 48 H 9.895628 8.926786 4.628930 11.105510 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261156 27 C 8.382421 3.777856 9.803274 1.404065 8.287749 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577446 4.954255 11.044865 2.426744 9.312702 30 C 10.389895 5.209895 12.190080 2.806824 10.223379 31 C 11.663677 6.608817 13.463968 4.230181 11.362722 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435215 5.188766 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680926 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187606 40 H 4.581817 8.530249 2.162902 10.014640 5.867474 41 H 5.565293 9.384209 2.144957 9.807370 5.254101 42 H 1.081383 6.873569 4.810224 8.374186 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849562 1.081013 45 H 8.994410 2.702596 11.292864 2.164341 9.474746 46 H 7.864540 4.051346 8.925976 2.148186 7.686439 47 H 10.907907 5.048940 13.172287 3.409714 11.036780 48 H 10.014490 5.899607 11.226344 3.410425 9.560125 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236948 6.895100 6.474611 7.219554 34 H 6.980631 6.633672 8.245475 7.953394 8.685367 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527718 5.374633 7.590558 6.620331 7.638498 38 H 6.927982 5.495881 7.831753 6.592440 7.692277 39 H 8.742112 7.057002 9.650028 8.146784 9.392431 40 H 11.161097 10.312259 12.409101 11.648397 12.641515 41 H 11.164505 9.507712 12.112984 10.597556 11.862540 42 H 9.276513 8.867812 10.477183 10.116246 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764430 10.700654 9.687602 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218728 3.060421 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652686 3.455695 40 H 14.000616 4.536960 6.138541 4.707788 6.437471 41 H 13.013022 5.810847 6.567360 6.204315 5.485127 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190090 5.964492 44 H 11.681357 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887350 6.744359 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674472 8.946558 7.720717 9.031959 8.214240 48 H 2.673213 8.048979 7.046035 8.555317 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157313 6.977077 4.550391 5.269130 4.181270 43 H 6.856009 5.696109 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818872 7.355845 9.205079 11.167744 46 H 5.409718 4.672022 4.714831 6.089716 9.581675 47 H 9.745073 8.545816 8.813009 10.686411 13.296514 48 H 7.740584 6.970199 6.780473 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465123 4.165545 9.284429 0.000000 45 H 11.571692 9.171291 2.215356 10.154924 0.000000 46 H 8.520422 8.398579 4.799545 8.139916 4.297837 47 H 13.147961 11.231708 4.669500 11.549595 2.454410 48 H 10.575669 10.629215 6.335631 9.837451 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977632111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 -0.000004133 -0.000002040 2 9 -0.000000210 -0.000003008 -0.000002055 3 9 0.000000259 0.000001964 -0.000002442 4 8 0.000000142 0.000001827 0.000000690 5 7 -0.000000299 -0.000001570 0.000003100 6 7 0.000000048 -0.000000237 -0.000001191 7 7 -0.000000137 0.000000147 0.000004372 8 7 -0.000000353 -0.000001658 0.000005092 9 7 0.000000263 0.000003328 0.000002387 10 6 0.000000008 0.000000034 -0.000000271 11 6 0.000000014 -0.000000490 -0.000002361 12 6 -0.000000228 -0.000001852 0.000001302 13 6 0.000000065 0.000000543 -0.000000864 14 6 0.000000293 0.000001480 -0.000003797 15 6 -0.000000076 -0.000001388 -0.000001869 16 6 -0.000000017 -0.000000981 -0.000001701 17 6 0.000000308 0.000002617 -0.000000552 18 6 -0.000000136 -0.000001518 -0.000000891 19 6 0.000000073 -0.000000558 -0.000002243 20 6 0.000000314 0.000003125 -0.000001134 21 6 -0.000000333 -0.000002604 0.000003436 22 6 -0.000000263 -0.000003674 -0.000001204 23 6 0.000000215 0.000001504 -0.000001895 24 6 -0.000000043 -0.000000505 -0.000000192 25 6 -0.000000255 0.000000097 0.000005516 26 6 -0.000000158 -0.000001726 0.000000239 27 6 0.000000221 0.000001742 0.000000131 28 6 -0.000000058 -0.000000743 0.000000815 29 6 0.000000289 0.000002725 0.000000846 30 6 0.000000139 0.000001496 0.000001117 31 6 -0.000000105 0.000002415 0.000001979 32 1 -0.000000025 -0.000001745 -0.000003188 33 1 -0.000000258 -0.000001989 0.000001967 34 1 -0.000000326 -0.000003391 0.000000516 35 1 0.000000371 0.000002740 -0.000002991 36 1 0.000000361 0.000002103 -0.000004199 37 1 0.000000308 0.000001060 -0.000005291 38 1 0.000000086 0.000001926 0.000002156 39 1 0.000000350 0.000003848 0.000000046 40 1 -0.000000053 -0.000001812 -0.000002899 41 1 0.000000466 0.000004724 -0.000000871 42 1 -0.000000470 -0.000004033 0.000002613 43 1 -0.000000417 -0.000004980 -0.000001054 44 1 -0.000000156 0.000001222 0.000006771 45 1 -0.000000307 -0.000003456 0.000000060 46 1 0.000000252 0.000002674 -0.000000193 47 1 -0.000000225 -0.000001722 0.000001214 48 1 0.000000366 0.000004439 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000022 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 Trust test= 0.00D+00 RLast= 5.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00312 0.00485 0.00542 Eigenvalues --- 0.00726 0.00990 0.01333 0.01386 0.01542 Eigenvalues --- 0.01641 0.01807 0.01927 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02335 Eigenvalues --- 0.02426 0.02468 0.02814 0.02997 0.03899 Eigenvalues --- 0.04593 0.04958 0.05171 0.05461 0.05628 Eigenvalues --- 0.05667 0.05915 0.06018 0.06661 0.06892 Eigenvalues --- 0.07738 0.07917 0.08407 0.09246 0.12721 Eigenvalues --- 0.14441 0.15259 0.15683 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16018 Eigenvalues --- 0.16025 0.16063 0.16116 0.16380 0.17401 Eigenvalues --- 0.17882 0.19012 0.19572 0.21070 0.21992 Eigenvalues --- 0.22448 0.22828 0.23198 0.23566 0.23866 Eigenvalues --- 0.24094 0.24549 0.24576 0.24888 0.24976 Eigenvalues --- 0.25084 0.25528 0.26001 0.26310 0.27088 Eigenvalues --- 0.27443 0.28477 0.29331 0.30272 0.31587 Eigenvalues --- 0.32190 0.33193 0.33345 0.33706 0.34380 Eigenvalues --- 0.34493 0.34562 0.34671 0.34851 0.35238 Eigenvalues --- 0.35347 0.35382 0.35438 0.35530 0.35608 Eigenvalues --- 0.35634 0.35701 0.35917 0.36003 0.36286 Eigenvalues --- 0.36797 0.41051 0.41623 0.42330 0.42537 Eigenvalues --- 0.42692 0.43373 0.45123 0.45384 0.45950 Eigenvalues --- 0.46493 0.46695 0.47043 0.47383 0.47487 Eigenvalues --- 0.48036 0.48324 0.48777 0.50120 0.51194 Eigenvalues --- 0.52349 0.53080 0.54606 0.55143 0.59112 Eigenvalues --- 0.62435 0.64598 1.22198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.68234536D-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= 1.41746240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 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3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.785675D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590360 2 9 0 -3.561559 -1.046823 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215344 8 7 0 -3.938274 3.410148 0.846283 9 7 0 8.794283 0.587414 -1.735574 10 6 0 -1.523847 -0.145814 -0.105965 11 6 0 -0.842235 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439400 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766099 -0.362166 -2.155100 21 6 0 -3.399941 2.371779 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358909 -0.115973 -1.500379 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150031 1.199538 34 1 0 -1.755028 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263729 39 1 0 -2.718107 0.171288 -2.524767 40 1 0 -5.976006 -1.369981 0.872873 41 1 0 -5.106235 -0.186498 -3.168901 42 1 0 -3.783541 1.870531 2.347724 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189158 4.403555 -0.905316 45 1 0 5.064209 -0.543969 2.339121 46 1 0 3.253681 -0.528098 -1.558716 47 1 0 7.242963 -0.014512 1.340707 48 1 0 5.450959 0.006078 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619163 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140946 5.030372 5.800721 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931904 5.057956 6.174826 4.064918 2.089888 26 C 4.687811 8.733909 12.415669 6.486569 7.792072 27 C 4.985240 8.162213 11.110556 5.013045 7.061835 28 C 6.062721 10.024850 13.530478 7.443849 8.885620 29 C 6.297772 9.529276 12.338069 6.195647 8.250234 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784238 14.765684 8.563773 10.369619 32 H 2.792864 2.384938 6.102384 3.303280 4.044403 33 H 3.169922 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900118 2.520075 5.199010 36 H 4.846372 3.915283 5.432173 3.124239 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879274 40 H 6.953926 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637913 2.992530 5.760321 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662621 12.625256 6.917916 7.887943 46 H 4.927942 7.580336 10.212279 4.181625 6.528690 47 H 6.755973 10.860324 14.509673 8.450714 9.721870 48 H 7.127422 10.038427 12.483571 6.420990 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886404 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139091 4.254087 12.994161 2.566539 17 C 5.484105 3.630465 4.466747 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600062 3.841609 21 C 6.177041 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444839 7.936767 7.764973 4.747957 23 C 7.395705 5.194957 4.979763 14.531222 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995547 9.862956 4.835583 6.807059 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079089 8.969867 11.069532 2.592847 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080544 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848402 2.036545 4.123304 9.901451 1.933710 39 H 5.242442 3.559115 4.831459 11.546910 2.716139 40 H 7.614854 5.836200 5.196412 15.126031 4.720002 41 H 7.550354 5.200613 5.515587 13.995634 4.713463 42 H 6.480332 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245136 9.945265 5.638849 7.038427 46 H 2.461048 6.383037 8.545058 5.654549 5.008134 47 H 5.844814 9.812765 11.704392 3.497487 8.886342 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406111 5.983014 5.410047 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528274 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410756 6.556569 5.515998 30 C 7.549329 8.154405 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708868 6.203379 5.552243 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547611 6.332908 4.472197 3.733362 47 H 8.292694 8.715597 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127121 6.924967 4.114127 4.741281 22 C 6.649441 7.239773 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287645 9.147622 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123938 9.107437 2.503358 10.490178 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803099 3.759310 10.793021 10.149141 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861112 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201587 35 H 4.537992 3.777441 4.084469 5.554294 4.932954 36 H 3.347811 2.966998 5.334127 4.131388 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308061 4.620574 7.161970 3.951117 5.121111 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448551 4.657880 8.147881 5.913412 5.173084 45 H 9.206928 9.459389 2.733616 10.582660 10.810460 46 H 7.470060 6.706897 2.674743 8.704363 8.043636 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895628 8.926786 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803274 1.404065 8.287752 28 C 10.113046 4.392573 12.197016 2.426397 10.192284 29 C 9.577448 4.954255 11.044865 2.426744 9.312705 30 C 10.389896 5.209895 12.190079 2.806824 10.223380 31 C 11.663678 6.608817 13.463968 4.230180 11.362723 32 H 4.769408 4.220695 4.865210 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435214 5.188767 6.037585 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504446 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739954 5.586806 5.063452 5.680926 3.226358 39 H 4.611131 7.203521 3.373345 7.386070 4.187607 40 H 4.581816 8.530250 2.162902 10.014641 5.867473 41 H 5.565294 9.384209 2.144957 9.807369 5.254101 42 H 1.081383 6.873569 4.810224 8.374187 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763957 8.849562 1.081013 45 H 8.994408 2.702597 11.292864 2.164341 9.474743 46 H 7.864544 4.051346 8.925977 2.148186 7.686443 47 H 10.907906 5.048940 13.172287 3.409714 11.036778 48 H 10.014493 5.899607 11.226344 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236950 6.895100 6.474613 7.219554 34 H 6.980631 6.633674 8.245475 7.953396 8.685368 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927981 5.495883 7.831752 6.592442 7.692277 39 H 8.742110 7.057002 9.650027 8.146784 9.392430 40 H 11.161098 10.312260 12.409101 11.648397 12.641516 41 H 11.164503 9.507711 12.112982 10.597555 11.862538 42 H 9.276513 8.867814 10.477183 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764433 10.700653 9.687605 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715482 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437471 41 H 13.013020 5.810847 6.567360 6.204316 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190090 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822038 6.887349 6.744360 46 H 4.593725 5.575011 4.866905 6.222512 3.671441 47 H 2.674471 8.946558 7.720716 9.031958 8.214240 48 H 2.673212 8.048979 7.046038 8.555319 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269131 4.181268 43 H 6.856009 5.696110 6.559566 8.254973 9.369634 44 H 7.140047 8.291946 3.748265 4.555940 6.652984 45 H 8.034730 6.818873 7.355843 9.205077 11.167744 46 H 5.409717 4.672020 4.714834 6.089717 9.581676 47 H 9.745073 8.545817 8.813008 10.686409 13.296515 48 H 7.740583 6.970197 6.780475 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423555 7.522591 0.000000 44 H 5.465124 4.165545 9.284428 0.000000 45 H 11.571691 9.171289 2.215357 10.154921 0.000000 46 H 8.520421 8.398582 4.799545 8.139920 4.297837 47 H 13.147959 11.231707 4.669500 11.549592 2.454409 48 H 10.575669 10.629218 6.335631 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977781721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 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 -0.000000294 -0.000004146 -0.000001991 2 9 -0.000000250 -0.000002959 -0.000002297 3 9 0.000000223 0.000001962 -0.000002469 4 8 0.000000179 0.000001851 0.000000677 5 7 -0.000000568 -0.000001580 0.000003299 6 7 0.000000170 -0.000000223 -0.000001208 7 7 0.000000051 0.000000035 0.000004345 8 7 -0.000000320 -0.000001818 0.000005229 9 7 0.000000185 0.000003304 0.000002411 10 6 -0.000000043 0.000000052 -0.000000278 11 6 -0.000000020 -0.000000497 -0.000002374 12 6 -0.000000272 -0.000001805 0.000001289 13 6 -0.000000056 0.000000470 -0.000000694 14 6 0.000000284 0.000001461 -0.000003802 15 6 -0.000000050 -0.000001374 -0.000001822 16 6 -0.000000042 -0.000001018 -0.000001609 17 6 0.000000476 0.000002637 -0.000000487 18 6 -0.000000110 -0.000001507 -0.000000874 19 6 0.000000271 -0.000000519 -0.000002232 20 6 0.000000235 0.000003139 -0.000001262 21 6 -0.000000180 -0.000002616 0.000003341 22 6 -0.000000283 -0.000003665 -0.000001263 23 6 0.000000141 0.000001438 -0.000001688 24 6 -0.000000190 -0.000000512 -0.000000438 25 6 -0.000000383 0.000000235 0.000005483 26 6 -0.000000416 -0.000001794 0.000000378 27 6 0.000000302 0.000001751 0.000000204 28 6 0.000000077 -0.000000743 0.000001050 29 6 -0.000000065 0.000002657 0.000000838 30 6 -0.000000107 0.000001460 0.000000939 31 6 0.000000425 0.000002552 0.000001785 32 1 -0.000000019 -0.000001736 -0.000003198 33 1 -0.000000241 -0.000001984 0.000001962 34 1 -0.000000308 -0.000003374 0.000000470 35 1 0.000000374 0.000002745 -0.000002989 36 1 0.000000364 0.000002101 -0.000004201 37 1 0.000000309 0.000001059 -0.000005291 38 1 0.000000092 0.000001923 0.000002160 39 1 0.000000362 0.000003856 0.000000007 40 1 -0.000000048 -0.000001802 -0.000002935 41 1 0.000000451 0.000004735 -0.000000925 42 1 -0.000000438 -0.000003971 0.000002526 43 1 -0.000000423 -0.000004983 -0.000001065 44 1 -0.000000149 0.000001243 0.000006735 45 1 -0.000000286 -0.000003462 0.000000099 46 1 0.000000311 0.000002684 -0.000000142 47 1 -0.000000125 -0.000001712 0.000001277 48 1 0.000000401 0.000004449 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006735 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000058 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 Trust test= 0.00D+00 RLast= 5.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00311 0.00485 0.00544 Eigenvalues --- 0.00726 0.00990 0.01334 0.01386 0.01541 Eigenvalues --- 0.01641 0.01807 0.01928 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02334 Eigenvalues --- 0.02427 0.02468 0.02814 0.02998 0.03903 Eigenvalues --- 0.04599 0.04958 0.05173 0.05462 0.05628 Eigenvalues --- 0.05667 0.05917 0.06021 0.06660 0.06891 Eigenvalues --- 0.07742 0.07919 0.08409 0.09246 0.12719 Eigenvalues --- 0.14435 0.15243 0.15679 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16019 Eigenvalues --- 0.16026 0.16062 0.16116 0.16379 0.17394 Eigenvalues --- 0.17880 0.19016 0.19568 0.21075 0.21994 Eigenvalues --- 0.22452 0.22831 0.23194 0.23568 0.23875 Eigenvalues --- 0.24088 0.24549 0.24578 0.24888 0.24975 Eigenvalues --- 0.25077 0.25531 0.26003 0.26317 0.27103 Eigenvalues --- 0.27444 0.28480 0.29341 0.30273 0.31592 Eigenvalues --- 0.32198 0.33193 0.33335 0.33707 0.34380 Eigenvalues --- 0.34493 0.34561 0.34671 0.34849 0.35240 Eigenvalues --- 0.35346 0.35385 0.35444 0.35529 0.35620 Eigenvalues --- 0.35636 0.35703 0.35911 0.36005 0.36281 Eigenvalues --- 0.36798 0.41036 0.41624 0.42347 0.42563 Eigenvalues --- 0.42633 0.43381 0.45225 0.45377 0.45946 Eigenvalues --- 0.46513 0.46698 0.47046 0.47377 0.47477 Eigenvalues --- 0.48024 0.48352 0.48735 0.50138 0.51284 Eigenvalues --- 0.52438 0.53097 0.54626 0.55122 0.59095 Eigenvalues --- 0.62415 0.64611 1.22206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.89080651D-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= 1.42868074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 -0.00000 -0.00000 -2.87974 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 -1.03729 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0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.502272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561556 -1.046821 1.719229 3 9 0 -6.947961 -0.992626 -1.521394 4 8 0 -0.807810 0.398150 -1.194915 5 7 0 -2.256766 1.996809 0.866897 6 7 0 1.600790 -1.023308 0.196127 7 7 0 -2.030652 2.790689 -0.215350 8 7 0 -3.938272 3.410151 0.846281 9 7 0 8.794284 0.587415 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829453 1.089769 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410792 -0.970511 15 6 0 0.517353 -1.309153 0.857986 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163296 -1.786866 18 6 0 2.690199 -0.895048 1.030123 19 6 0 -5.271886 -1.034818 0.121721 20 6 0 -4.766102 -0.362171 -2.155098 21 6 0 -3.399938 2.371783 1.469661 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660592 -0.795972 -1.188474 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068445 3.618055 -0.172513 26 6 0 5.138319 -0.426549 1.262540 27 6 0 4.131927 -0.414754 -0.932652 28 6 0 6.369653 -0.127752 0.707302 29 6 0 5.358908 -0.115960 -1.500376 30 6 0 6.490982 0.030039 -0.683439 31 6 0 7.755490 0.336301 -1.260644 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388115 1.150034 1.199532 34 1 0 -1.755025 0.369033 2.022852 35 1 0 -0.120090 -1.965633 -1.733753 36 1 0 -1.752158 -2.572911 -1.399518 37 1 0 -0.343169 -3.381838 -0.694653 38 1 0 -1.067679 1.334294 -1.263735 39 1 0 -2.718111 0.171284 -2.524769 40 1 0 -5.976004 -1.369981 0.872878 41 1 0 -5.106239 -0.186505 -3.168899 42 1 0 -3.783535 1.870537 2.347725 43 1 0 3.092350 -1.056908 3.208879 44 1 0 -3.189161 4.403554 -0.905322 45 1 0 5.064213 -0.543992 2.339121 46 1 0 3.253678 -0.528076 -1.558713 47 1 0 7.242968 -0.014534 1.340708 48 1 0 5.450956 0.006101 -2.574477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497809 4.261841 6.304149 0.000000 5 N 4.899468 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944874 7 N 5.805595 4.562099 6.340280 2.859919 1.361114 8 N 6.986645 4.557252 5.835114 4.799835 2.196684 9 N 9.349212 12.933413 15.822790 9.619166 11.440496 10 C 3.769827 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116257 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970652 4.342721 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764469 3.431509 5.731852 4.208838 1.345650 22 C 1.710372 6.014672 10.140944 5.030375 5.800723 23 C 7.480918 3.594942 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174390 6.776325 25 C 6.931907 5.057955 6.174828 4.064918 2.089888 26 C 4.687810 8.733907 12.415672 6.486576 7.792078 27 C 4.985240 8.162210 11.110557 5.013043 7.061828 28 C 6.062721 10.024849 13.530482 7.443855 8.885625 29 C 6.297772 9.529273 12.338071 6.195646 8.250228 30 C 6.763725 10.391629 13.503821 7.325945 9.099165 31 C 8.182440 11.784236 14.765687 8.563776 10.369619 32 H 2.792864 2.384937 6.102382 3.303280 4.044404 33 H 3.169926 3.894481 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432914 3.354413 2.058551 35 H 4.442483 4.960947 6.900121 2.520074 5.199011 36 H 4.846371 3.915285 5.432175 3.124237 5.125779 37 H 3.965026 4.651575 7.072136 3.841154 5.918626 38 H 5.097772 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953922 2.578817 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401297 42 H 5.637912 2.992533 5.760327 4.855219 2.130686 43 H 2.443901 6.818624 11.098985 6.059855 6.589622 44 H 7.884500 6.060819 6.605064 4.668828 3.130901 45 H 4.405045 8.662621 12.625259 6.917925 7.887956 46 H 4.927941 7.580331 10.212279 4.181618 6.528677 47 H 6.755973 10.860324 14.509678 8.450723 9.721879 48 H 7.127422 10.038423 12.483572 6.420985 8.672655 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294803 0.000000 10 C 3.259543 2.981923 4.402397 10.471728 0.000000 11 C 2.489886 4.477505 5.836096 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608352 1.545997 13 C 4.680499 3.328903 4.134713 11.886406 1.529507 14 C 2.976527 5.407413 6.876425 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254089 12.994161 2.566538 17 C 5.484106 3.630464 4.466751 12.256806 2.548544 18 C 1.377974 6.117377 7.906021 6.863426 4.428346 19 C 6.873089 5.025308 4.696942 14.280698 3.858752 20 C 6.819287 4.602808 4.891216 13.600066 3.841609 21 C 6.177039 2.211264 1.325373 12.734070 3.512920 22 C 2.318871 6.444843 7.936767 7.764973 4.747958 23 C 7.395706 5.194956 4.979767 14.531226 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567449 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995557 9.862963 4.835584 6.807062 27 C 2.837452 6.983321 9.106185 4.835969 5.722196 28 C 4.879075 8.940566 10.899054 3.515385 7.935307 29 C 4.221949 8.043973 10.216545 3.514522 7.022648 30 C 5.079089 8.969868 11.069531 2.592847 8.037530 31 C 6.469239 10.143237 12.273213 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938201 2.137572 33 H 3.112231 2.718744 4.223331 9.656491 2.161814 34 H 4.066575 3.309070 3.924192 11.200954 2.202359 35 H 2.752061 5.345877 7.080546 9.272762 2.816375 36 H 4.023632 5.499820 6.754238 11.014901 2.759747 37 H 3.183572 6.416964 7.837752 10.016563 3.494626 38 H 3.848404 2.036545 4.123306 9.901453 1.933710 39 H 5.242445 3.559115 4.831462 11.546915 2.716139 40 H 7.614853 5.836199 5.196414 15.126032 4.720002 41 H 7.550357 5.200613 5.515592 13.995640 4.713463 42 H 6.480330 3.238616 2.156081 13.286130 3.897751 43 H 3.361928 7.264607 8.658299 7.724211 5.755657 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245152 9.945277 5.638850 7.038433 46 H 2.461048 6.383022 8.545043 5.654549 5.008128 47 H 5.844815 9.812778 11.704402 3.497488 8.886347 48 H 4.853834 8.324294 10.556834 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798633 2.532087 3.406114 5.983016 5.410046 22 C 3.907408 4.485168 6.150277 4.791929 2.435334 23 C 5.077812 5.074136 2.795742 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687639 8.310162 6.611693 4.721863 27 C 5.227046 6.045785 7.131982 5.283656 4.131765 28 C 7.355671 7.865533 9.434806 7.672025 5.972255 29 C 6.590749 7.325665 8.410755 6.556571 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492363 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056529 3.427958 5.629171 6.493659 41 H 5.621537 5.718177 3.426278 5.354413 7.007206 42 H 4.941371 2.866120 3.708872 6.203382 5.552241 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752528 8.532582 6.954180 4.842847 46 H 4.582163 5.547600 6.332904 4.472203 3.733362 47 H 8.292694 8.715603 10.397213 8.667875 6.866073 48 H 7.060872 7.837426 8.700666 6.854973 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127125 6.924966 4.114130 4.741286 22 C 6.649440 7.239774 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147625 25 C 4.567219 4.128240 7.414608 5.156642 4.759714 26 C 9.123939 9.107441 2.503358 10.490178 10.477689 27 C 8.196525 7.623512 2.482287 9.483032 8.981763 28 C 10.336043 10.121250 3.772444 11.691497 11.500145 29 C 9.523870 8.803100 3.759309 10.793020 10.149143 30 C 10.524804 9.993371 4.270600 11.838381 11.359646 31 C 11.873927 11.218383 5.693945 13.172071 12.572915 32 H 2.772135 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726884 4.237147 5.201588 35 H 4.537994 3.777443 4.084469 5.554296 4.932956 36 H 3.347813 2.966997 5.334127 4.131390 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883596 3.402243 1.083672 42 H 3.308066 4.620579 7.161967 3.951123 5.121117 43 H 7.562597 8.271627 2.221464 8.915800 9.539926 44 H 5.448551 4.657882 8.147884 5.913413 5.173085 45 H 9.206930 9.459396 2.733616 10.582661 10.810465 46 H 7.470057 6.706895 2.674743 8.704361 8.043636 47 H 11.248068 11.131796 4.647523 12.615406 12.512365 48 H 9.895626 8.926785 4.628929 11.105510 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712845 8.830749 0.000000 24 C 8.028480 2.531810 9.800411 0.000000 25 C 2.088018 7.664152 5.218719 8.241949 0.000000 26 C 8.987513 3.009875 11.079730 1.404596 9.261165 27 C 8.382416 3.777856 9.803275 1.404065 8.287745 28 C 10.113050 4.392573 12.197019 2.426398 10.192293 29 C 9.577440 4.954255 11.044866 2.426744 9.312699 30 C 10.389894 5.209895 12.190082 2.806824 10.223382 31 C 11.663676 6.608817 13.463971 4.230181 11.362725 32 H 4.769409 4.220694 4.865208 5.680620 5.927805 33 H 3.261398 3.777076 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037582 4.135317 35 H 6.311295 4.899356 5.688813 4.866764 6.504447 36 H 5.949568 5.809697 4.298594 6.363691 6.447186 37 H 6.865293 4.714221 5.933426 5.295522 7.529825 38 H 3.739956 5.586810 5.063452 5.680930 3.226359 39 H 4.611134 7.203523 3.373346 7.386073 4.187609 40 H 4.581819 8.530247 2.162902 10.014640 5.867474 41 H 5.565298 9.384210 2.144957 9.807372 5.254104 42 H 1.081383 6.873566 4.810230 8.374183 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440645 44 H 3.132582 8.506064 5.763957 8.849565 1.081013 45 H 8.994417 2.702596 11.292867 2.164341 9.474759 46 H 7.864530 4.051345 8.925976 2.148186 7.686429 47 H 10.907913 5.048940 13.172291 3.409714 11.036792 48 H 10.014481 5.899607 11.226345 3.410425 9.560117 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747265 5.236941 6.895104 6.474605 7.219552 34 H 6.980632 6.633667 8.245475 7.953389 8.685364 35 H 6.244791 4.596372 7.173096 5.787501 6.985136 36 H 7.692340 6.284748 8.739640 7.524230 8.673953 37 H 6.527714 5.374636 7.590555 6.620334 7.638498 38 H 6.927990 5.495879 7.831760 6.592439 7.692280 39 H 8.742117 7.057003 9.650034 8.146785 9.392435 40 H 11.161097 10.312258 12.409101 11.648396 12.641515 41 H 11.164509 9.507714 12.112988 10.597558 11.862544 42 H 9.276514 8.867806 10.477184 10.116240 10.869272 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867950 8.764427 10.700664 9.687599 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391320 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159778 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550903 4.311897 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707788 6.437473 41 H 13.013026 5.810846 6.567361 6.204316 5.485128 42 H 12.187014 4.674183 3.656002 2.544585 6.692943 43 H 6.607764 5.156996 4.584944 5.190088 5.964492 44 H 11.681361 6.870150 4.781387 5.187322 7.118429 45 H 4.579979 6.829742 5.822050 6.887354 6.744357 46 H 4.593725 5.575012 4.866891 6.222501 3.671446 47 H 2.674472 8.946557 7.720723 9.031961 8.214238 48 H 2.673213 8.048979 7.046026 8.555310 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119272 4.649123 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717251 2.499215 4.300358 42 H 6.157317 6.977078 4.550392 5.269135 4.181274 43 H 6.856008 5.696108 6.559570 8.254976 9.369630 44 H 7.140047 8.291947 3.748266 4.555941 6.652984 45 H 8.034727 6.818866 7.355856 9.205085 11.167744 46 H 5.409721 4.672030 4.714823 6.089715 9.581674 47 H 9.745071 8.545812 8.813019 10.686417 13.296515 48 H 7.740586 6.970205 6.780468 8.170888 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034410 0.000000 43 H 10.423557 7.522588 0.000000 44 H 5.465126 4.165545 9.284432 0.000000 45 H 11.571697 9.171296 2.215356 10.154940 0.000000 46 H 8.520422 8.398570 4.799544 8.139906 4.297837 47 H 13.147967 11.231711 4.669500 11.549609 2.454410 48 H 10.575671 10.629206 6.335630 9.837444 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976559940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 5.84D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000004128 -0.000002084 2 9 -0.000000160 -0.000003048 -0.000001871 3 9 0.000000309 0.000001967 -0.000002408 4 8 0.000000142 0.000001837 0.000000700 5 7 -0.000000095 -0.000001575 0.000002946 6 7 -0.000000067 -0.000000260 -0.000001221 7 7 -0.000000251 0.000000278 0.000004324 8 7 -0.000000380 -0.000001511 0.000004974 9 7 0.000000221 0.000003318 0.000002418 10 6 0.000000040 0.000000021 -0.000000263 11 6 0.000000074 -0.000000458 -0.000002335 12 6 -0.000000184 -0.000001909 0.000001304 13 6 0.000000171 0.000000626 -0.000001040 14 6 0.000000296 0.000001477 -0.000003797 15 6 -0.000000062 -0.000001385 -0.000001877 16 6 0.000000010 -0.000000966 -0.000001692 17 6 0.000000135 0.000002598 -0.000000652 18 6 -0.000000119 -0.000001519 -0.000000856 19 6 -0.000000130 -0.000000589 -0.000002300 20 6 0.000000383 0.000003108 -0.000001005 21 6 -0.000000472 -0.000002612 0.000003537 22 6 -0.000000287 -0.000003684 -0.000001169 23 6 0.000000281 0.000001563 -0.000002079 24 6 0.000000059 -0.000000499 0.000000012 25 6 -0.000000141 -0.000000048 0.000005567 26 6 0.000000008 -0.000001691 0.000000164 27 6 0.000000061 0.000001716 0.000000089 28 6 -0.000000222 -0.000000770 0.000000823 29 6 0.000000421 0.000002756 0.000000748 30 6 0.000000208 0.000001490 0.000001333 31 6 -0.000000033 0.000002432 0.000001918 32 1 -0.000000043 -0.000001744 -0.000003184 33 1 -0.000000269 -0.000001990 0.000001964 34 1 -0.000000337 -0.000003402 0.000000558 35 1 0.000000367 0.000002737 -0.000002988 36 1 0.000000358 0.000002101 -0.000004204 37 1 0.000000305 0.000001063 -0.000005293 38 1 0.000000081 0.000001923 0.000002167 39 1 0.000000327 0.000003835 0.000000092 40 1 -0.000000066 -0.000001823 -0.000002865 41 1 0.000000485 0.000004715 -0.000000817 42 1 -0.000000513 -0.000004096 0.000002706 43 1 -0.000000412 -0.000004977 -0.000001056 44 1 -0.000000157 0.000001191 0.000006803 45 1 -0.000000321 -0.000003448 0.000000007 46 1 0.000000201 0.000002665 -0.000000232 47 1 -0.000000277 -0.000001728 0.000001176 48 1 0.000000354 0.000004443 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006803 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -8.19D-12 DEPred=-1.50D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00141 0.00235 0.00312 0.00485 0.00543 Eigenvalues --- 0.00726 0.00990 0.01333 0.01386 0.01541 Eigenvalues --- 0.01641 0.01807 0.01927 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02335 Eigenvalues --- 0.02425 0.02468 0.02813 0.02997 0.03900 Eigenvalues --- 0.04602 0.04958 0.05172 0.05462 0.05628 Eigenvalues --- 0.05668 0.05919 0.06025 0.06663 0.06894 Eigenvalues --- 0.07749 0.07921 0.08405 0.09246 0.12721 Eigenvalues --- 0.14435 0.15241 0.15678 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16020 Eigenvalues --- 0.16025 0.16062 0.16115 0.16380 0.17406 Eigenvalues --- 0.17888 0.19018 0.19590 0.21040 0.21991 Eigenvalues --- 0.22444 0.22830 0.23203 0.23567 0.23867 Eigenvalues --- 0.24092 0.24551 0.24583 0.24892 0.24975 Eigenvalues --- 0.25089 0.25534 0.26008 0.26324 0.27101 Eigenvalues --- 0.27447 0.28483 0.29345 0.30276 0.31596 Eigenvalues --- 0.32219 0.33200 0.33314 0.33715 0.34382 Eigenvalues --- 0.34493 0.34561 0.34674 0.34849 0.35237 Eigenvalues --- 0.35345 0.35380 0.35443 0.35529 0.35630 Eigenvalues --- 0.35635 0.35710 0.35923 0.36012 0.36294 Eigenvalues --- 0.36783 0.41054 0.41634 0.42352 0.42515 Eigenvalues --- 0.42735 0.43365 0.45172 0.45384 0.45920 Eigenvalues --- 0.46462 0.46711 0.47064 0.47335 0.47477 Eigenvalues --- 0.48046 0.48352 0.48729 0.50076 0.51259 Eigenvalues --- 0.52334 0.53095 0.54602 0.55156 0.59134 Eigenvalues --- 0.62410 0.64634 1.22212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.02970223D-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= 1.41413722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.098580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807808 0.398151 -1.194911 5 7 0 -2.256766 1.996807 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938273 3.410147 0.846284 9 7 0 8.794283 0.587415 -1.735573 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428044 0.829450 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309155 0.857986 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121717 20 6 0 -4.766100 -0.362166 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795967 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172507 26 6 0 5.138316 -0.426534 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127738 0.707301 29 6 0 5.358909 -0.115974 -1.500379 30 6 0 6.490981 0.030039 -0.683441 31 6 0 7.755489 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120091 -1.965633 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381839 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718107 0.171288 -2.524768 40 1 0 -5.976006 -1.369980 0.872873 41 1 0 -5.106235 -0.186498 -3.168902 42 1 0 -3.783540 1.870530 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253681 -0.528100 -1.558717 47 1 0 7.242962 -0.014509 1.340708 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557249 5.835109 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619163 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291453 9.970651 4.342717 5.732533 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030372 5.800720 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776324 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486568 7.792070 27 C 4.985240 8.162213 11.110556 5.013045 7.061835 28 C 6.062721 10.024850 13.530478 7.443848 8.885618 29 C 6.297772 9.529276 12.338070 6.195647 8.250234 30 C 6.763725 10.391631 13.503819 7.325942 9.099165 31 C 8.182439 11.784238 14.765684 8.563773 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169922 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915284 5.432174 3.124239 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953926 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992528 5.760321 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059851 6.589619 44 H 7.884497 6.060818 6.605062 4.668828 3.130900 45 H 4.405046 8.662620 12.625255 6.917915 7.887941 46 H 4.927942 7.580336 10.212279 4.181626 6.528691 47 H 6.755973 10.860323 14.509673 8.450713 9.721868 48 H 7.127422 10.038427 12.483572 6.420990 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630465 4.466748 12.256802 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696937 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979762 14.531223 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567447 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837453 6.983328 9.106194 4.835969 5.722199 28 C 4.879075 8.940555 10.899047 3.515384 7.935302 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079090 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499822 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016564 3.494626 38 H 3.848402 2.036545 4.123305 9.901451 1.933710 39 H 5.242442 3.559116 4.831460 11.546910 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550354 5.200613 5.515588 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897748 43 H 3.361928 7.264602 8.658297 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245133 9.945262 5.638849 7.038426 46 H 2.461048 6.383038 8.545059 5.654549 5.008134 47 H 5.844814 9.812763 11.704390 3.497487 8.886341 48 H 4.853835 8.324307 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591185 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180391 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410756 6.556569 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203378 5.552242 43 H 4.942717 5.336940 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715594 10.397207 8.667877 6.866072 48 H 7.060873 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127122 6.924966 4.114125 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147622 25 C 4.567217 4.128238 7.414606 5.156640 4.759713 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121244 3.772444 11.691496 11.500139 29 C 9.523872 8.803099 3.759310 10.793021 10.149142 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966998 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620575 7.161969 3.951116 5.121111 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657881 8.147881 5.913411 5.173084 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706897 2.674743 8.704363 8.043637 47 H 11.248065 11.131788 4.647522 12.615404 12.512358 48 H 9.895629 8.926786 4.628930 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218717 8.241947 0.000000 26 C 8.987507 3.009875 11.079727 1.404596 9.261154 27 C 8.382423 3.777856 9.803275 1.404065 8.287753 28 C 10.113044 4.392573 12.197015 2.426397 10.192283 29 C 9.577448 4.954255 11.044865 2.426744 9.312706 30 C 10.389895 5.209895 12.190079 2.806824 10.223380 31 C 11.663677 6.608817 13.463968 4.230180 11.362723 32 H 4.769407 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777073 6.106433 4.772429 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949565 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586806 5.063451 5.680926 3.226358 39 H 4.611132 7.203521 3.373345 7.386069 4.187608 40 H 4.581814 8.530250 2.162902 10.014641 5.867471 41 H 5.565295 9.384209 2.144957 9.807368 5.254102 42 H 1.081383 6.873567 4.810224 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849562 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474740 46 H 7.864545 4.051346 8.925977 2.148186 7.686445 47 H 10.907903 5.048940 13.172286 3.409714 11.036776 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236949 6.895098 6.474612 7.219553 34 H 6.980628 6.633673 8.245472 7.953394 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527720 5.374632 7.590560 6.620330 7.638498 38 H 6.927980 5.495883 7.831751 6.592442 7.692277 39 H 8.742110 7.057002 9.650026 8.146784 9.392430 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164503 9.507712 12.112982 10.597556 11.862538 42 H 9.276510 8.867813 10.477181 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764434 10.700652 9.687606 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013021 5.810847 6.567360 6.204317 5.485126 42 H 12.187017 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190087 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822036 6.887346 6.744361 46 H 4.593725 5.575011 4.866906 6.222511 3.671441 47 H 2.674471 8.946558 7.720714 9.031955 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157312 6.977075 4.550391 5.269131 4.181267 43 H 6.856009 5.696110 6.559566 8.254973 9.369633 44 H 7.140047 8.291946 3.748266 4.555941 6.652982 45 H 8.034731 6.818875 7.355842 9.205076 11.167744 46 H 5.409716 4.672020 4.714835 6.089717 9.581676 47 H 9.745074 8.545818 8.813007 10.686408 13.296514 48 H 7.740583 6.970198 6.780476 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571690 9.171286 2.215357 10.154919 0.000000 46 H 8.520422 8.398582 4.799545 8.139923 4.297837 47 H 13.147959 11.231705 4.669500 11.549591 2.454409 48 H 10.575669 10.629218 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978500260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2381 118. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000283 -0.000004140 -0.000002097 2 9 -0.000000156 -0.000003049 -0.000001859 3 9 0.000000302 0.000001962 -0.000002403 4 8 0.000000102 0.000001829 0.000000714 5 7 -0.000000113 -0.000001528 0.000002890 6 7 -0.000000117 -0.000000274 -0.000001259 7 7 -0.000000264 0.000000302 0.000004337 8 7 -0.000000390 -0.000001562 0.000004994 9 7 0.000000129 0.000003281 0.000002452 10 6 0.000000052 0.000000023 -0.000000271 11 6 0.000000120 -0.000000499 -0.000002331 12 6 -0.000000197 -0.000001933 0.000001309 13 6 0.000000170 0.000000614 -0.000001006 14 6 0.000000274 0.000001487 -0.000003786 15 6 -0.000000054 -0.000001347 -0.000001847 16 6 0.000000030 -0.000000959 -0.000001797 17 6 0.000000127 0.000002597 -0.000000635 18 6 -0.000000082 -0.000001511 -0.000000819 19 6 -0.000000125 -0.000000596 -0.000002255 20 6 0.000000410 0.000003109 -0.000000988 21 6 -0.000000515 -0.000002602 0.000003617 22 6 -0.000000307 -0.000003669 -0.000001168 23 6 0.000000254 0.000001564 -0.000002089 24 6 0.000000071 -0.000000513 0.000000042 25 6 -0.000000060 -0.000000098 0.000005564 26 6 -0.000000024 -0.000001677 0.000000186 27 6 0.000000017 0.000001691 0.000000045 28 6 -0.000000255 -0.000000778 0.000000908 29 6 0.000000331 0.000002733 0.000000693 30 6 0.000000098 0.000001452 0.000001391 31 6 0.000000310 0.000002546 0.000001759 32 1 -0.000000037 -0.000001745 -0.000003207 33 1 -0.000000281 -0.000001962 0.000001969 34 1 -0.000000349 -0.000003382 0.000000529 35 1 0.000000364 0.000002736 -0.000002989 36 1 0.000000360 0.000002096 -0.000004208 37 1 0.000000306 0.000001060 -0.000005299 38 1 0.000000097 0.000001925 0.000002170 39 1 0.000000337 0.000003829 0.000000091 40 1 -0.000000050 -0.000001820 -0.000002864 41 1 0.000000469 0.000004718 -0.000000843 42 1 -0.000000491 -0.000004057 0.000002679 43 1 -0.000000396 -0.000004982 -0.000001058 44 1 -0.000000169 0.000001204 0.000006789 45 1 -0.000000353 -0.000003477 0.000000032 46 1 0.000000210 0.000002678 -0.000000217 47 1 -0.000000224 -0.000001728 0.000001191 48 1 0.000000349 0.000004451 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002028 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 0.000000036 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 3.64D-12 DEPred=-1.10D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00484 0.00541 Eigenvalues --- 0.00726 0.00990 0.01333 0.01386 0.01541 Eigenvalues --- 0.01642 0.01807 0.01927 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02334 Eigenvalues --- 0.02425 0.02468 0.02815 0.02997 0.03900 Eigenvalues --- 0.04609 0.04958 0.05172 0.05463 0.05628 Eigenvalues --- 0.05667 0.05922 0.06029 0.06666 0.06893 Eigenvalues --- 0.07750 0.07922 0.08404 0.09249 0.12721 Eigenvalues --- 0.14431 0.15253 0.15683 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16020 Eigenvalues --- 0.16024 0.16062 0.16115 0.16380 0.17414 Eigenvalues --- 0.17883 0.19013 0.19568 0.21083 0.21990 Eigenvalues --- 0.22441 0.22834 0.23203 0.23570 0.23857 Eigenvalues --- 0.24096 0.24545 0.24582 0.24894 0.24976 Eigenvalues --- 0.25101 0.25530 0.26007 0.26311 0.27107 Eigenvalues --- 0.27442 0.28481 0.29348 0.30276 0.31586 Eigenvalues --- 0.32213 0.33209 0.33310 0.33711 0.34383 Eigenvalues --- 0.34493 0.34560 0.34672 0.34848 0.35239 Eigenvalues --- 0.35346 0.35380 0.35440 0.35529 0.35626 Eigenvalues --- 0.35635 0.35708 0.35925 0.36011 0.36296 Eigenvalues --- 0.36787 0.41080 0.41634 0.42335 0.42530 Eigenvalues --- 0.42833 0.43359 0.45067 0.45390 0.45910 Eigenvalues --- 0.46485 0.46713 0.47077 0.47323 0.47489 Eigenvalues --- 0.48067 0.48318 0.48737 0.50050 0.51214 Eigenvalues --- 0.52320 0.53086 0.54573 0.55176 0.59162 Eigenvalues --- 0.62417 0.64640 1.22254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.74239654D-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= 1.42147292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 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0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.315649D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.456000 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992621 -1.521398 4 8 0 -0.807808 0.398150 -1.194911 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030649 2.790690 -0.215346 8 7 0 -3.938272 3.410149 0.846281 9 7 0 8.794283 0.587417 -1.735573 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970511 15 6 0 0.517353 -1.309155 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786866 18 6 0 2.690199 -0.895050 1.030123 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362166 -2.155099 21 6 0 -3.399940 2.371780 1.469661 22 6 0 2.418164 -1.093338 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068442 3.618054 -0.172511 26 6 0 5.138317 -0.426539 1.262540 27 6 0 4.131928 -0.414764 -0.932654 28 6 0 6.369650 -0.127742 0.707301 29 6 0 5.358908 -0.115969 -1.500379 30 6 0 6.490980 0.030040 -0.683440 31 6 0 7.755489 0.336302 -1.260646 32 1 0 -1.480910 -1.969990 1.007476 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755027 0.369030 2.022855 35 1 0 -0.120091 -1.965633 -1.733752 36 1 0 -1.752159 -2.572911 -1.399517 37 1 0 -0.343170 -3.381839 -0.694653 38 1 0 -1.067676 1.334295 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976005 -1.369981 0.872875 41 1 0 -5.106236 -0.186498 -3.168900 42 1 0 -3.783539 1.870533 2.347723 43 1 0 3.092351 -1.056911 3.208879 44 1 0 -3.189157 4.403554 -0.905319 45 1 0 5.064209 -0.543974 2.339121 46 1 0 3.253680 -0.528093 -1.558716 47 1 0 7.242963 -0.014516 1.340707 48 1 0 5.450958 0.006084 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687464 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899469 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805594 4.562101 6.340280 2.859918 1.361114 8 N 6.986646 4.557253 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822787 9.619163 11.440494 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835613 14 C 3.988469 4.116255 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764470 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800722 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174387 6.776324 25 C 6.931906 5.057956 6.174826 4.064917 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162212 11.110555 5.013043 7.061832 28 C 6.062721 10.024849 13.530478 7.443849 8.885619 29 C 6.297773 9.529275 12.338069 6.195646 8.250231 30 C 6.763725 10.391630 13.503819 7.325942 9.099164 31 C 8.182440 11.784237 14.765684 8.563773 10.369617 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544573 2.078348 34 H 3.160368 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637915 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059853 6.589622 44 H 7.884499 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662620 12.625256 6.917917 7.887945 46 H 4.927942 7.580334 10.212278 4.181622 6.528686 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038425 12.483571 6.420987 8.672662 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150993 13.294801 0.000000 10 C 3.259542 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545998 13 C 4.680498 3.328903 4.134711 11.886404 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254088 12.994161 2.566539 17 C 5.484105 3.630464 4.466747 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696940 14.280697 3.858752 20 C 6.819286 4.602807 4.891211 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938162 8.890292 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343102 4.069018 26 C 3.742656 7.995548 9.862957 4.835584 6.807059 27 C 2.837453 6.983324 9.106190 4.835969 5.722197 28 C 4.879075 8.940556 10.899048 3.515384 7.935303 29 C 4.221949 8.043975 10.216549 3.514522 7.022649 30 C 5.079090 8.969864 11.069530 2.592847 8.037529 31 C 6.469239 10.143232 12.273211 1.169490 9.363322 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345877 7.080545 9.272763 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183572 6.416964 7.837750 10.016564 3.494626 38 H 3.848401 2.036544 4.123304 9.901449 1.933710 39 H 5.242443 3.559114 4.831458 11.546910 2.716139 40 H 7.614853 5.836201 5.196413 15.126031 4.720003 41 H 7.550355 5.200612 5.515586 13.995635 4.713463 42 H 6.480331 3.238616 2.156082 13.286132 3.897750 43 H 3.361928 7.264604 8.658300 7.724211 5.755656 44 H 7.321723 2.102269 2.148518 12.603771 4.910089 45 H 4.100910 8.245138 9.945267 5.638849 7.038428 46 H 2.461048 6.383031 8.545053 5.654549 5.008132 47 H 5.844814 9.812765 11.704393 3.497487 8.886342 48 H 4.853835 8.324301 10.556841 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795742 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131982 5.283655 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325669 8.410755 6.556570 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952380 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131670 3.594002 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547608 6.332906 4.472199 3.733362 47 H 8.292694 8.715597 10.397208 8.667877 6.866072 48 H 7.060873 7.837433 8.700666 6.854971 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402133 4.127121 6.924967 4.114127 4.741281 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386598 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567219 4.128237 7.414606 5.156642 4.759711 26 C 9.123938 9.107437 2.503358 10.490178 10.477685 27 C 8.196526 7.623511 2.482287 9.483032 8.981761 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523871 8.803099 3.759310 10.793020 10.149141 30 C 10.524804 9.993367 4.270600 11.838380 11.359642 31 C 11.873926 11.218380 5.693945 13.172070 12.572911 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334128 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620575 7.161970 3.951118 5.121111 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448552 4.657879 8.147881 5.913413 5.173083 45 H 9.206928 9.459391 2.733616 10.582660 10.810460 46 H 7.470058 6.706896 2.674743 8.704362 8.043635 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895627 8.926785 4.628930 11.105510 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664150 5.218717 8.241946 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261156 27 C 8.382421 3.777857 9.803274 1.404065 8.287748 28 C 10.113045 4.392573 12.197016 2.426397 10.192284 29 C 9.577445 4.954255 11.044865 2.426744 9.312701 30 C 10.389894 5.209895 12.190079 2.806824 10.223378 31 C 11.663676 6.608817 13.463968 4.230181 11.362720 32 H 4.769408 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777075 6.106432 4.772430 3.893303 34 H 2.650050 4.435215 5.188766 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295524 7.529824 38 H 3.739954 5.586807 5.063452 5.680926 3.226357 39 H 4.611130 7.203522 3.373345 7.386070 4.187606 40 H 4.581817 8.530249 2.162903 10.014640 5.867474 41 H 5.565293 9.384209 2.144957 9.807369 5.254100 42 H 1.081383 6.873569 4.810224 8.374186 3.149091 43 H 7.545240 1.080707 9.798919 2.938023 8.440644 44 H 3.132581 8.506061 5.763956 8.849561 1.081013 45 H 8.994409 2.702597 11.292864 2.164341 9.474745 46 H 7.864539 4.051346 8.925976 2.148187 7.686438 47 H 10.907906 5.048940 13.172287 3.409714 11.036778 48 H 10.014489 5.899608 11.226344 3.410426 9.560123 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236947 6.895099 6.474610 7.219553 34 H 6.980631 6.633672 8.245474 7.953394 8.685366 35 H 6.244793 4.596370 7.173097 5.787500 6.985136 36 H 7.692342 6.284747 8.739641 7.524229 8.673954 37 H 6.527719 5.374634 7.590559 6.620333 7.638499 38 H 6.927982 5.495880 7.831752 6.592439 7.692276 39 H 8.742111 7.057002 9.650028 8.146783 9.392430 40 H 11.161097 10.312259 12.409101 11.648397 12.641515 41 H 11.164504 9.507711 12.112983 10.597555 11.862539 42 H 9.276513 8.867811 10.477182 10.116246 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764429 10.700653 9.687600 10.624590 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145982 3.399667 47 H 2.146021 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715482 0.000000 36 H 9.943751 2.496138 4.740886 4.513054 1.773174 37 H 8.929345 2.486968 4.912008 4.842232 1.770630 38 H 8.879428 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652686 3.455695 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013021 5.810847 6.567360 6.204316 5.485127 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190090 5.964492 44 H 11.681355 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887350 6.744359 46 H 4.593725 5.575011 4.866901 6.222509 3.671442 47 H 2.674471 8.946558 7.720716 9.031958 8.214240 48 H 2.673213 8.048980 7.046034 8.555316 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246511 4.717250 2.499214 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696109 6.559567 8.254975 9.369633 44 H 7.140046 8.291946 3.748265 4.555938 6.652985 45 H 8.034730 6.818872 7.355845 9.205079 11.167744 46 H 5.409718 4.672023 4.714830 6.089716 9.581675 47 H 9.745073 8.545817 8.813008 10.686410 13.296514 48 H 7.740584 6.970201 6.780472 8.170887 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571692 9.171291 2.215357 10.154924 0.000000 46 H 8.520421 8.398579 4.799545 8.139915 4.297837 47 H 13.147960 11.231707 4.669500 11.549593 2.454409 48 H 10.575668 10.629214 6.335631 9.837450 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977694908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3159 621. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000324 -0.000004137 -0.000001971 2 9 -0.000000221 -0.000003003 -0.000002073 3 9 0.000000254 0.000001964 -0.000002445 4 8 0.000000146 0.000001828 0.000000702 5 7 -0.000000312 -0.000001589 0.000003129 6 7 0.000000127 -0.000000217 -0.000001200 7 7 -0.000000160 0.000000133 0.000004405 8 7 -0.000000315 -0.000001680 0.000005090 9 7 0.000000300 0.000003342 0.000002366 10 6 -0.000000019 0.000000048 -0.000000278 11 6 0.000000008 -0.000000487 -0.000002371 12 6 -0.000000232 -0.000001854 0.000001299 13 6 0.000000048 0.000000519 -0.000000808 14 6 0.000000288 0.000001478 -0.000003800 15 6 -0.000000007 -0.000001390 -0.000001850 16 6 -0.000000046 -0.000000978 -0.000001759 17 6 0.000000325 0.000002620 -0.000000542 18 6 -0.000000131 -0.000001516 -0.000000908 19 6 0.000000114 -0.000000554 -0.000002221 20 6 0.000000301 0.000003124 -0.000001144 21 6 -0.000000322 -0.000002610 0.000003435 22 6 -0.000000277 -0.000003667 -0.000001275 23 6 0.000000199 0.000001489 -0.000001853 24 6 -0.000000096 -0.000000508 -0.000000233 25 6 -0.000000278 0.000000125 0.000005499 26 6 -0.000000212 -0.000001749 0.000000269 27 6 0.000000225 0.000001751 0.000000131 28 6 -0.000000029 -0.000000743 0.000000771 29 6 0.000000264 0.000002728 0.000000888 30 6 0.000000181 0.000001512 0.000001062 31 6 -0.000000182 0.000002387 0.000002015 32 1 -0.000000030 -0.000001744 -0.000003191 33 1 -0.000000240 -0.000001984 0.000001972 34 1 -0.000000325 -0.000003386 0.000000499 35 1 0.000000371 0.000002742 -0.000002989 36 1 0.000000357 0.000002101 -0.000004199 37 1 0.000000311 0.000001056 -0.000005290 38 1 0.000000091 0.000001930 0.000002156 39 1 0.000000367 0.000003852 0.000000036 40 1 -0.000000041 -0.000001807 -0.000002907 41 1 0.000000458 0.000004727 -0.000000890 42 1 -0.000000453 -0.000004025 0.000002583 43 1 -0.000000424 -0.000004980 -0.000001062 44 1 -0.000000158 0.000001230 0.000006766 45 1 -0.000000322 -0.000003457 0.000000077 46 1 0.000000281 0.000002669 -0.000000166 47 1 -0.000000210 -0.000001716 0.000001240 48 1 0.000000350 0.000004428 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000030 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 Trust test= 0.00D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00312 0.00484 0.00542 Eigenvalues --- 0.00726 0.00990 0.01334 0.01385 0.01541 Eigenvalues --- 0.01641 0.01807 0.01928 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02334 Eigenvalues --- 0.02426 0.02468 0.02814 0.02997 0.03901 Eigenvalues --- 0.04612 0.04958 0.05175 0.05463 0.05628 Eigenvalues --- 0.05667 0.05925 0.06033 0.06666 0.06895 Eigenvalues --- 0.07743 0.07925 0.08409 0.09246 0.12721 Eigenvalues --- 0.14433 0.15254 0.15676 0.15984 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16020 Eigenvalues --- 0.16024 0.16062 0.16114 0.16381 0.17408 Eigenvalues --- 0.17893 0.19015 0.19593 0.21087 0.21992 Eigenvalues --- 0.22448 0.22837 0.23202 0.23569 0.23862 Eigenvalues --- 0.24100 0.24549 0.24580 0.24889 0.24976 Eigenvalues --- 0.25091 0.25528 0.26003 0.26312 0.27100 Eigenvalues --- 0.27449 0.28488 0.29336 0.30273 0.31602 Eigenvalues --- 0.32196 0.33204 0.33313 0.33717 0.34384 Eigenvalues --- 0.34493 0.34560 0.34673 0.34848 0.35240 Eigenvalues --- 0.35345 0.35383 0.35443 0.35529 0.35620 Eigenvalues --- 0.35640 0.35704 0.35921 0.36008 0.36288 Eigenvalues --- 0.36796 0.41069 0.41629 0.42360 0.42479 Eigenvalues --- 0.42750 0.43385 0.45115 0.45399 0.45936 Eigenvalues --- 0.46487 0.46703 0.47058 0.47356 0.47493 Eigenvalues --- 0.48055 0.48319 0.48737 0.50092 0.51227 Eigenvalues --- 0.52370 0.53086 0.54595 0.55149 0.59129 Eigenvalues --- 0.62405 0.64663 1.22212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.16576096D-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= 1.41659112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87974 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 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0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.572636D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590360 2 9 0 -3.561559 -1.046823 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794283 0.587414 -1.735573 10 6 0 -1.523847 -0.145814 -0.105965 11 6 0 -0.842235 -1.501018 0.250458 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766100 -0.362166 -2.155100 21 6 0 -3.399941 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755027 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718107 0.171288 -2.524767 40 1 0 -5.976006 -1.369981 0.872873 41 1 0 -5.106235 -0.186498 -3.168901 42 1 0 -3.783540 1.870530 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014510 1.340708 48 1 0 5.450960 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835109 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619164 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431506 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792071 27 C 4.985240 8.162214 11.110556 5.013045 7.061836 28 C 6.062721 10.024850 13.530478 7.443848 8.885619 29 C 6.297772 9.529276 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784237 14.765684 8.563774 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169922 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900118 2.520075 5.199011 36 H 4.846372 3.915284 5.432173 3.124239 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605063 4.668828 3.130900 45 H 4.405046 8.662620 12.625255 6.917915 7.887942 46 H 4.927942 7.580336 10.212279 4.181626 6.528692 47 H 6.755972 10.860323 14.509673 8.450714 9.721869 48 H 7.127422 10.038427 12.483572 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134711 11.886404 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630465 4.466747 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863425 4.428345 19 C 6.873089 5.025309 4.696938 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995546 9.862955 4.835583 6.807058 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940556 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592846 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848402 2.036545 4.123305 9.901451 1.933710 39 H 5.242442 3.559115 4.831459 11.546910 2.716139 40 H 7.614854 5.836200 5.196410 15.126031 4.720002 41 H 7.550354 5.200613 5.515587 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264602 8.658297 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245134 9.945263 5.638849 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844814 9.812764 11.704391 3.497487 8.886341 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354412 7.007205 42 H 4.941369 2.866121 3.708868 6.203379 5.552242 43 H 4.942717 5.336940 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715595 10.397207 8.667877 6.866072 48 H 7.060872 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693944 13.172070 12.572911 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537992 3.777441 4.084469 5.554295 4.932954 36 H 3.347811 2.966998 5.334128 4.131389 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308060 4.620575 7.161969 3.951117 5.121111 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448551 4.657881 8.147881 5.913412 5.173084 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895629 8.926787 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218717 8.241947 0.000000 26 C 8.987508 3.009875 11.079727 1.404596 9.261154 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113045 4.392573 12.197015 2.426397 10.192283 29 C 9.577449 4.954255 11.044865 2.426744 9.312706 30 C 10.389896 5.209895 12.190079 2.806824 10.223381 31 C 11.663678 6.608817 13.463968 4.230180 11.362724 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504446 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586806 5.063451 5.680927 3.226358 39 H 4.611131 7.203521 3.373345 7.386070 4.187608 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565294 9.384209 2.144957 9.807369 5.254102 42 H 1.081383 6.873567 4.810224 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849563 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474741 46 H 7.864545 4.051346 8.925977 2.148186 7.686446 47 H 10.907905 5.048940 13.172286 3.409714 11.036777 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980629 6.633674 8.245473 7.953395 8.685367 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927981 5.495884 7.831752 6.592443 7.692277 39 H 8.742110 7.057002 9.650027 8.146784 9.392430 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164503 9.507712 12.112982 10.597556 11.862539 42 H 9.276511 8.867814 10.477181 10.116249 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764435 10.700653 9.687607 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146021 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013021 5.810847 6.567360 6.204317 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190088 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887347 6.744360 46 H 4.593725 5.575011 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046038 8.555319 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944864 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157312 6.977076 4.550391 5.269131 4.181268 43 H 6.856009 5.696110 6.559566 8.254973 9.369633 44 H 7.140047 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355842 9.205077 11.167744 46 H 5.409716 4.672019 4.714836 6.089718 9.581676 47 H 9.745073 8.545818 8.813007 10.686409 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571690 9.171287 2.215357 10.154920 0.000000 46 H 8.520422 8.398583 4.799545 8.139923 4.297837 47 H 13.147959 11.231706 4.669500 11.549592 2.454409 48 H 10.575670 10.629219 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978224667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2271 2048. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000004144 -0.000002032 2 9 -0.000000192 -0.000003015 -0.000002041 3 9 0.000000268 0.000001963 -0.000002438 4 8 0.000000150 0.000001838 0.000000691 5 7 -0.000000321 -0.000001558 0.000003077 6 7 0.000000046 -0.000000261 -0.000001194 7 7 -0.000000109 0.000000172 0.000004333 8 7 -0.000000349 -0.000001676 0.000005095 9 7 0.000000180 0.000003301 0.000002424 10 6 0.000000010 0.000000045 -0.000000276 11 6 0.000000035 -0.000000498 -0.000002357 12 6 -0.000000230 -0.000001858 0.000001288 13 6 0.000000070 0.000000547 -0.000000851 14 6 0.000000284 0.000001476 -0.000003798 15 6 -0.000000059 -0.000001353 -0.000001870 16 6 -0.000000023 -0.000000982 -0.000001712 17 6 0.000000285 0.000002617 -0.000000579 18 6 -0.000000111 -0.000001498 -0.000000871 19 6 0.000000057 -0.000000558 -0.000002258 20 6 0.000000316 0.000003121 -0.000001121 21 6 -0.000000357 -0.000002598 0.000003469 22 6 -0.000000264 -0.000003668 -0.000001224 23 6 0.000000214 0.000001508 -0.000001900 24 6 -0.000000058 -0.000000513 -0.000000169 25 6 -0.000000227 0.000000062 0.000005537 26 6 -0.000000222 -0.000001738 0.000000268 27 6 0.000000143 0.000001717 0.000000147 28 6 -0.000000107 -0.000000769 0.000001019 29 6 0.000000115 0.000002694 0.000000743 30 6 0.000000043 0.000001468 0.000001172 31 6 0.000000342 0.000002537 0.000001777 32 1 -0.000000033 -0.000001746 -0.000003191 33 1 -0.000000264 -0.000001980 0.000001966 34 1 -0.000000332 -0.000003391 0.000000517 35 1 0.000000370 0.000002741 -0.000002989 36 1 0.000000361 0.000002100 -0.000004203 37 1 0.000000307 0.000001060 -0.000005292 38 1 0.000000094 0.000001926 0.000002166 39 1 0.000000346 0.000003841 0.000000052 40 1 -0.000000051 -0.000001812 -0.000002895 41 1 0.000000466 0.000004724 -0.000000870 42 1 -0.000000475 -0.000004026 0.000002622 43 1 -0.000000413 -0.000004983 -0.000001062 44 1 -0.000000156 0.000001215 0.000006769 45 1 -0.000000310 -0.000003461 0.000000047 46 1 0.000000261 0.000002680 -0.000000186 47 1 -0.000000183 -0.000001718 0.000001228 48 1 0.000000380 0.000004450 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000017 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 Trust test= 0.00D+00 RLast= 7.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00312 0.00484 0.00542 Eigenvalues --- 0.00726 0.00990 0.01333 0.01385 0.01540 Eigenvalues --- 0.01642 0.01807 0.01928 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02156 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02334 Eigenvalues --- 0.02426 0.02469 0.02815 0.02998 0.03902 Eigenvalues --- 0.04618 0.04958 0.05174 0.05463 0.05628 Eigenvalues --- 0.05667 0.05927 0.06037 0.06668 0.06896 Eigenvalues --- 0.07744 0.07926 0.08409 0.09247 0.12721 Eigenvalues --- 0.14428 0.15251 0.15675 0.15984 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16020 Eigenvalues --- 0.16025 0.16063 0.16113 0.16381 0.17411 Eigenvalues --- 0.17890 0.19011 0.19582 0.21082 0.21994 Eigenvalues --- 0.22446 0.22839 0.23202 0.23570 0.23871 Eigenvalues --- 0.24100 0.24547 0.24577 0.24888 0.24976 Eigenvalues --- 0.25089 0.25531 0.26005 0.26316 0.27113 Eigenvalues --- 0.27451 0.28488 0.29348 0.30275 0.31609 Eigenvalues --- 0.32209 0.33207 0.33298 0.33720 0.34386 Eigenvalues --- 0.34493 0.34559 0.34675 0.34847 0.35244 Eigenvalues --- 0.35345 0.35384 0.35444 0.35529 0.35619 Eigenvalues --- 0.35640 0.35704 0.35921 0.36008 0.36281 Eigenvalues --- 0.36789 0.41070 0.41624 0.42378 0.42575 Eigenvalues --- 0.42709 0.43364 0.45146 0.45395 0.45924 Eigenvalues --- 0.46498 0.46700 0.47051 0.47357 0.47490 Eigenvalues --- 0.48049 0.48325 0.48726 0.50113 0.51252 Eigenvalues --- 0.52371 0.53088 0.54607 0.55150 0.59127 Eigenvalues --- 0.62394 0.64656 1.22216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.78731654D-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= 1.41940560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.335169D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794284 0.587415 -1.735572 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369650 -0.127741 0.707301 29 6 0 5.358909 -0.115971 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755490 0.336301 -1.260646 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755027 0.369030 2.022854 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189158 4.403554 -0.905318 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242963 -0.014514 1.340708 48 1 0 5.450959 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944875 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986645 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486570 7.792072 27 C 4.985240 8.162212 11.110557 5.013045 7.061834 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529275 12.338070 6.195647 8.250233 30 C 6.763725 10.391630 13.503820 7.325943 9.099165 31 C 8.182439 11.784237 14.765685 8.563774 10.369619 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915284 5.432174 3.124238 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637914 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662619 12.625256 6.917917 7.887944 46 H 4.927942 7.580334 10.212279 4.181625 6.528688 47 H 6.755972 10.860323 14.509674 8.450716 9.721870 48 H 7.127422 10.038426 12.483572 6.420989 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254088 12.994161 2.566538 17 C 5.484105 3.630465 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194957 4.979763 14.531224 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995548 9.862957 4.835584 6.807059 27 C 2.837452 6.983327 9.106192 4.835969 5.722198 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043977 10.216552 3.514522 7.022650 30 C 5.079090 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143235 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242443 3.559115 4.831458 11.546912 2.716139 40 H 7.614853 5.836201 5.196412 15.126031 4.720002 41 H 7.550355 5.200613 5.515587 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658299 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245137 9.945266 5.638850 7.038428 46 H 2.461048 6.383035 8.545055 5.654549 5.008133 47 H 5.844814 9.812766 11.704393 3.497487 8.886342 48 H 4.853834 8.324304 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397208 8.667877 6.866072 48 H 7.060872 7.837434 8.700668 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924966 4.114127 4.741282 22 C 6.649440 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477685 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334128 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121111 43 H 7.562598 8.271626 2.221464 8.915802 9.539926 44 H 5.448551 4.657880 8.147881 5.913413 5.173084 45 H 9.206928 9.459390 2.733616 10.582659 10.810460 46 H 7.470059 6.706897 2.674743 8.704363 8.043637 47 H 11.248065 11.131790 4.647522 12.615404 12.512360 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803275 1.404065 8.287751 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577446 4.954255 11.044866 2.426744 9.312704 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608817 13.463969 4.230180 11.362723 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226358 39 H 4.611131 7.203522 3.373345 7.386071 4.187607 40 H 4.581817 8.530249 2.162902 10.014640 5.867474 41 H 5.565294 9.384209 2.144957 9.807370 5.254101 42 H 1.081383 6.873568 4.810225 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849562 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474744 46 H 7.864542 4.051346 8.925977 2.148186 7.686441 47 H 10.907906 5.048940 13.172287 3.409714 11.036779 48 H 10.014491 5.899607 11.226345 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895099 6.474611 7.219553 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590559 6.620331 7.638498 38 H 6.927982 5.495882 7.831753 6.592441 7.692278 39 H 8.742112 7.057003 9.650029 8.146785 9.392432 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507713 12.112984 10.597557 11.862540 42 H 9.276512 8.867812 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764432 10.700654 9.687604 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013023 5.810847 6.567360 6.204316 5.485127 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822039 6.887348 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671442 47 H 2.674472 8.946558 7.720716 9.031957 8.214240 48 H 2.673213 8.048979 7.046035 8.555317 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181269 43 H 6.856009 5.696109 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652984 45 H 8.034730 6.818873 7.355845 9.205079 11.167743 46 H 5.409717 4.672022 4.714833 6.089718 9.581676 47 H 9.745073 8.545817 8.813009 10.686411 13.296514 48 H 7.740584 6.970199 6.780474 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571692 9.171289 2.215357 10.154923 0.000000 46 H 8.520423 8.398580 4.799545 8.139918 4.297837 47 H 13.147961 11.231707 4.669500 11.549594 2.454409 48 H 10.575671 10.629216 6.335631 9.837454 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977680486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2458 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 -0.000004124 -0.000002079 2 9 -0.000000240 -0.000002969 -0.000002226 3 9 0.000000259 0.000001967 -0.000002455 4 8 0.000000157 0.000001828 0.000000668 5 7 -0.000000436 -0.000001585 0.000003212 6 7 0.000000050 -0.000000226 -0.000001262 7 7 -0.000000054 0.000000077 0.000004390 8 7 -0.000000336 -0.000001724 0.000005154 9 7 0.000000273 0.000003333 0.000002374 10 6 -0.000000002 0.000000046 -0.000000257 11 6 0.000000043 -0.000000494 -0.000002334 12 6 -0.000000252 -0.000001823 0.000001308 13 6 0.000000014 0.000000488 -0.000000714 14 6 0.000000291 0.000001467 -0.000003797 15 6 -0.000000105 -0.000001409 -0.000001778 16 6 -0.000000104 -0.000001028 -0.000001619 17 6 0.000000406 0.000002640 -0.000000551 18 6 -0.000000048 -0.000001517 -0.000000810 19 6 0.000000223 -0.000000518 -0.000002272 20 6 0.000000223 0.000003125 -0.000001216 21 6 -0.000000230 -0.000002626 0.000003372 22 6 -0.000000332 -0.000003681 -0.000001207 23 6 0.000000168 0.000001448 -0.000001714 24 6 -0.000000155 -0.000000500 -0.000000451 25 6 -0.000000334 0.000000181 0.000005493 26 6 -0.000000288 -0.000001763 0.000000370 27 6 0.000000358 0.000001765 0.000000130 28 6 0.000000085 -0.000000713 0.000000848 29 6 0.000000117 0.000002679 0.000000931 30 6 0.000000056 0.000001500 0.000000904 31 6 -0.000000041 0.000002424 0.000001989 32 1 -0.000000015 -0.000001731 -0.000003212 33 1 -0.000000253 -0.000001988 0.000001965 34 1 -0.000000313 -0.000003376 0.000000476 35 1 0.000000374 0.000002743 -0.000002995 36 1 0.000000357 0.000002101 -0.000004203 37 1 0.000000308 0.000001060 -0.000005294 38 1 0.000000087 0.000001932 0.000002157 39 1 0.000000379 0.000003862 0.000000010 40 1 -0.000000040 -0.000001801 -0.000002932 41 1 0.000000462 0.000004733 -0.000000911 42 1 -0.000000451 -0.000004001 0.000002563 43 1 -0.000000411 -0.000004978 -0.000001062 44 1 -0.000000154 0.000001239 0.000006749 45 1 -0.000000299 -0.000003457 0.000000106 46 1 0.000000288 0.000002674 -0.000000149 47 1 -0.000000184 -0.000001717 0.000001262 48 1 0.000000375 0.000004434 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000043 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 Trust test= 0.00D+00 RLast= 5.02D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00140 0.00237 0.00309 0.00485 0.00543 Eigenvalues --- 0.00725 0.00990 0.01333 0.01385 0.01541 Eigenvalues --- 0.01642 0.01807 0.01928 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02156 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02333 Eigenvalues --- 0.02426 0.02469 0.02815 0.02997 0.03902 Eigenvalues --- 0.04620 0.04958 0.05177 0.05464 0.05628 Eigenvalues --- 0.05668 0.05929 0.06042 0.06670 0.06901 Eigenvalues --- 0.07746 0.07928 0.08412 0.09246 0.12721 Eigenvalues --- 0.14426 0.15239 0.15673 0.15984 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16012 0.16020 Eigenvalues --- 0.16026 0.16063 0.16113 0.16382 0.17407 Eigenvalues --- 0.17898 0.19014 0.19598 0.21081 0.21994 Eigenvalues --- 0.22448 0.22837 0.23198 0.23573 0.23868 Eigenvalues --- 0.24101 0.24548 0.24581 0.24895 0.24976 Eigenvalues --- 0.25083 0.25535 0.26006 0.26331 0.27105 Eigenvalues --- 0.27448 0.28490 0.29341 0.30272 0.31623 Eigenvalues --- 0.32218 0.33202 0.33291 0.33722 0.34385 Eigenvalues --- 0.34493 0.34559 0.34675 0.34846 0.35241 Eigenvalues --- 0.35342 0.35386 0.35448 0.35529 0.35625 Eigenvalues --- 0.35642 0.35704 0.35919 0.36009 0.36285 Eigenvalues --- 0.36786 0.41052 0.41632 0.42391 0.42525 Eigenvalues --- 0.42649 0.43421 0.45210 0.45397 0.45924 Eigenvalues --- 0.46515 0.46702 0.47053 0.47350 0.47485 Eigenvalues --- 0.48041 0.48340 0.48699 0.50105 0.51302 Eigenvalues --- 0.52428 0.53104 0.54622 0.55118 0.59112 Eigenvalues --- 0.62377 0.64698 1.22204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.08134079D-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= 1.40432189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 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D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.146580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590358 2 9 0 -3.561559 -1.046823 1.719227 3 9 0 -6.947959 -0.992621 -1.521401 4 8 0 -0.807809 0.398154 -1.194911 5 7 0 -2.256767 1.996807 0.866904 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030652 2.790691 -0.215339 8 7 0 -3.938276 3.410145 0.846290 9 7 0 8.794285 0.587409 -1.735573 10 6 0 -1.523848 -0.145812 -0.105966 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428045 0.829450 1.089774 13 6 0 -2.985933 -0.386783 -0.484953 14 6 0 -0.760048 -2.410789 -0.970515 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439400 -0.163291 -1.786867 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121716 20 6 0 -4.766100 -0.362165 -2.155101 21 6 0 -3.399941 2.371775 1.469668 22 6 0 2.418163 -1.093335 2.365033 23 6 0 -5.660590 -0.795967 -1.188479 24 6 0 3.998430 -0.576513 0.455658 25 6 0 -3.068446 3.618055 -0.172501 26 6 0 5.138314 -0.426523 1.262541 27 6 0 4.131933 -0.414781 -0.932657 28 6 0 6.369648 -0.127728 0.707302 29 6 0 5.358913 -0.115988 -1.500381 30 6 0 6.490982 0.030036 -0.683441 31 6 0 7.755491 0.336296 -1.260647 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388115 1.150031 1.199538 34 1 0 -1.755025 0.369027 2.022856 35 1 0 -0.120090 -1.965628 -1.733756 36 1 0 -1.752158 -2.572907 -1.399522 37 1 0 -0.343169 -3.381836 -0.694659 38 1 0 -1.067678 1.334298 -1.263729 39 1 0 -2.718107 0.171291 -2.524768 40 1 0 -5.976005 -1.369981 0.872872 41 1 0 -5.106235 -0.186496 -3.168902 42 1 0 -3.783540 1.870525 2.347728 43 1 0 3.092350 -1.056908 3.208877 44 1 0 -3.189162 4.403556 -0.905307 45 1 0 5.064203 -0.543944 2.339124 46 1 0 3.253687 -0.528122 -1.558720 47 1 0 7.242959 -0.014490 1.340710 48 1 0 5.450966 0.006052 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497805 4.261841 6.304149 0.000000 5 N 4.899464 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944876 7 N 5.805590 4.562097 6.340280 2.859920 1.361114 8 N 6.986641 4.557246 5.835109 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619166 11.440500 10 C 3.769824 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503007 2.910068 6.372412 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116258 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203422 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764465 3.431503 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030371 5.800719 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776326 25 C 6.931902 5.057952 6.174826 4.064919 2.089888 26 C 4.687811 8.733906 12.415667 6.486566 7.792065 27 C 4.985240 8.162216 11.110559 5.013052 7.061845 28 C 6.062722 10.024849 13.530477 7.443847 8.885615 29 C 6.297772 9.529278 12.338072 6.195653 8.250244 30 C 6.763725 10.391632 13.503820 7.325945 9.099169 31 C 8.182439 11.784238 14.765685 8.563776 10.369623 32 H 2.792865 2.384939 6.102383 3.303280 4.044403 33 H 3.169921 3.894481 7.417952 2.544572 2.078348 34 H 3.160362 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432173 3.124238 5.125779 37 H 3.965029 4.651576 7.072136 3.841154 5.918626 38 H 5.097769 4.559298 6.329190 0.973979 2.528329 39 H 6.397133 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611443 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401297 42 H 5.637909 2.992525 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059851 6.589618 44 H 7.884495 6.060816 6.605062 4.668829 3.130901 45 H 4.405046 8.662617 12.625252 6.917910 7.887930 46 H 4.927941 7.580340 10.212284 4.181638 6.528707 47 H 6.755973 10.860321 14.509671 8.450711 9.721861 48 H 7.127422 10.038430 12.483576 6.420999 8.672681 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620515 11.151001 13.294809 0.000000 10 C 3.259543 2.981923 4.402396 10.471729 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545998 13 C 4.680498 3.328903 4.134710 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042898 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254084 12.994162 2.566538 17 C 5.484105 3.630466 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696936 14.280698 3.858752 20 C 6.819286 4.602809 4.891212 13.600064 3.841609 21 C 6.177041 2.211264 1.325373 12.734076 3.512919 22 C 2.318871 6.444838 7.936764 7.764973 4.747956 23 C 7.395705 5.194956 4.979762 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593931 1.327924 1.355642 12.343112 4.069018 26 C 3.742656 7.995541 9.862949 4.835584 6.807056 27 C 2.837453 6.983340 9.106205 4.835969 5.722203 28 C 4.879075 8.940553 10.899044 3.515384 7.935301 29 C 4.221949 8.043991 10.216565 3.514522 7.022655 30 C 5.079089 8.969871 11.069536 2.592846 8.037530 31 C 6.469239 10.143240 12.273219 1.169490 9.363324 32 H 3.324359 4.945864 5.916965 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656495 2.161814 34 H 4.066577 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345878 7.080545 9.272761 2.816375 36 H 4.023631 5.499822 6.754235 11.014899 2.759747 37 H 3.183570 6.416965 7.837750 10.016561 3.494626 38 H 3.848404 2.036546 4.123305 9.901455 1.933710 39 H 5.242443 3.559117 4.831461 11.546912 2.716139 40 H 7.614854 5.836198 5.196408 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286136 3.897748 43 H 3.361928 7.264601 8.658295 7.724211 5.755655 44 H 7.321726 2.102269 2.148518 12.603783 4.910089 45 H 4.100910 8.245122 9.945250 5.638850 7.038422 46 H 2.461048 6.383058 8.545077 5.654548 5.008142 47 H 5.844815 9.812756 11.704382 3.497487 8.886338 48 H 4.853834 8.324325 10.556865 3.495645 7.400315 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687629 8.310157 6.611697 4.721863 27 C 5.227046 6.045799 7.131987 5.283650 4.131765 28 C 7.355671 7.865525 9.434802 7.672028 5.972255 29 C 6.590749 7.325677 8.410760 6.556566 5.515998 30 C 7.549329 8.154406 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793643 8.952377 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894044 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743979 3.893886 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427958 5.629171 6.493660 41 H 5.621536 5.718177 3.426278 5.354412 7.007205 42 H 4.941368 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752508 8.532573 6.954188 4.842847 46 H 4.582163 5.547624 6.332915 4.472191 3.733362 47 H 8.292694 8.715589 10.397205 8.667880 6.866073 48 H 7.060872 7.837445 8.700673 6.854964 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127122 6.924966 4.114125 4.741283 22 C 6.649440 7.239772 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567216 4.128239 7.414607 5.156639 4.759713 26 C 9.123936 9.107434 2.503358 10.490176 10.477682 27 C 8.196530 7.623516 2.482287 9.483035 8.981766 28 C 10.336041 10.121243 3.772444 11.691495 11.500139 29 C 9.523874 8.803103 3.759309 10.793023 10.149145 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873928 11.218381 5.693944 13.172070 12.572912 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020710 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883593 3.402243 1.083672 42 H 3.308059 4.620575 7.161968 3.951116 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448549 4.657882 8.147883 5.913410 5.173085 45 H 9.206924 9.459385 2.733616 10.582656 10.810456 46 H 7.470065 6.706904 2.674743 8.704367 8.043643 47 H 11.248063 11.131786 4.647523 12.615402 12.512356 48 H 9.895633 8.926792 4.628929 11.105515 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664148 5.218717 8.241949 0.000000 26 C 8.987502 3.009875 11.079726 1.404596 9.261149 27 C 8.382433 3.777856 9.803277 1.404065 8.287765 28 C 10.113041 4.392573 12.197014 2.426398 10.192280 29 C 9.577457 4.954255 11.044868 2.426744 9.312719 30 C 10.389898 5.209895 12.190080 2.806824 10.223386 31 C 11.663681 6.608817 13.463969 4.230180 11.362729 32 H 4.769406 4.220695 4.865209 5.680620 5.927803 33 H 3.261399 3.777072 6.106433 4.772431 3.893302 34 H 2.650050 4.435210 5.188769 6.037583 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949565 5.809698 4.298592 6.363691 6.447186 37 H 6.865290 4.714224 5.933426 5.295522 7.529824 38 H 3.739955 5.586806 5.063451 5.680928 3.226359 39 H 4.611133 7.203520 3.373346 7.386070 4.187610 40 H 4.581813 8.530249 2.162902 10.014641 5.867470 41 H 5.565296 9.384208 2.144957 9.807369 5.254104 42 H 1.081383 6.873565 4.810224 8.374186 3.149091 43 H 7.545235 1.080707 9.798918 2.938022 8.440641 44 H 3.132582 8.506059 5.763956 8.849565 1.081013 45 H 8.994393 2.702597 11.292860 2.164342 9.474728 46 H 7.864560 4.051345 8.925982 2.148186 7.686465 47 H 10.907897 5.048940 13.172284 3.409714 11.036769 48 H 10.014508 5.899607 11.226349 3.410425 9.560150 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069405 7.517302 8.391088 33 H 5.747253 5.236957 6.895095 6.474620 7.219555 34 H 6.980624 6.633678 8.245469 7.953399 8.685366 35 H 6.244794 4.596367 7.173099 5.787496 6.985135 36 H 7.692344 6.284743 8.739642 7.524225 8.673952 37 H 6.527723 5.374625 7.590562 6.620324 7.638496 38 H 6.927978 5.495893 7.831750 6.592451 7.692281 39 H 8.742108 7.057007 9.650025 8.146788 9.392431 40 H 11.161096 10.312262 12.409100 11.648399 12.641516 41 H 11.164501 9.507715 12.112981 10.597560 11.862540 42 H 9.276505 8.867821 10.477177 10.116256 10.869277 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867933 8.764448 10.700650 9.687620 10.624599 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545934 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218726 3.060422 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929342 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311897 4.500805 4.652688 3.455693 40 H 14.000617 4.536961 6.138541 4.707790 6.437472 41 H 13.013022 5.810846 6.567361 6.204318 5.485125 42 H 12.187020 4.674179 3.656003 2.544585 6.692940 43 H 6.607764 5.156996 4.584939 5.190085 5.964493 44 H 11.681366 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829745 5.822026 6.887337 6.744363 46 H 4.593724 5.575010 4.866920 6.222520 3.671435 47 H 2.674472 8.946559 7.720708 9.031950 8.214242 48 H 2.673212 8.048978 7.046048 8.555325 5.969172 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649122 2.380488 0.000000 40 H 4.944865 6.183329 5.997488 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157312 6.977074 4.550391 5.269132 4.181266 43 H 6.856009 5.696111 6.559566 8.254973 9.369632 44 H 7.140047 8.291947 3.748267 4.555943 6.652980 45 H 8.034734 6.818882 7.355835 9.205072 11.167741 46 H 5.409712 4.672008 4.714852 6.089725 9.581680 47 H 9.745076 8.545823 8.813003 10.686406 13.296512 48 H 7.740579 6.970188 6.780489 8.170896 12.014716 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465126 4.165545 9.284427 0.000000 45 H 11.571687 9.171275 2.215357 10.154907 0.000000 46 H 8.520428 8.398595 4.799544 8.139945 4.297837 47 H 13.147957 11.231698 4.669500 11.549583 2.454410 48 H 10.575675 10.629230 6.335630 9.837480 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478941 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978284629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3129 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3126 591. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000320 -0.000004132 -0.000002005 2 9 -0.000000161 -0.000003054 -0.000001894 3 9 0.000000283 0.000001962 -0.000002417 4 8 0.000000131 0.000001839 0.000000708 5 7 -0.000000179 -0.000001573 0.000002977 6 7 0.000000000 -0.000000266 -0.000001185 7 7 -0.000000215 0.000000272 0.000004302 8 7 -0.000000354 -0.000001587 0.000005004 9 7 0.000000151 0.000003289 0.000002442 10 6 0.000000027 0.000000043 -0.000000283 11 6 0.000000073 -0.000000501 -0.000002362 12 6 -0.000000206 -0.000001885 0.000001269 13 6 0.000000127 0.000000606 -0.000001023 14 6 0.000000281 0.000001484 -0.000003802 15 6 0.000000005 -0.000001341 -0.000001912 16 6 0.000000061 -0.000000953 -0.000001716 17 6 0.000000159 0.000002602 -0.000000621 18 6 -0.000000146 -0.000001490 -0.000000882 19 6 -0.000000110 -0.000000593 -0.000002270 20 6 0.000000406 0.000003114 -0.000001020 21 6 -0.000000448 -0.000002604 0.000003549 22 6 -0.000000257 -0.000003680 -0.000001224 23 6 0.000000261 0.000001562 -0.000002079 24 6 0.000000045 -0.000000517 0.000000052 25 6 -0.000000142 -0.000000021 0.000005553 26 6 -0.000000070 -0.000001695 0.000000157 27 6 0.000000004 0.000001693 0.000000110 28 6 -0.000000259 -0.000000802 0.000000963 29 6 0.000000301 0.000002742 0.000000701 30 6 0.000000129 0.000001465 0.000001348 31 6 0.000000287 0.000002534 0.000001786 32 1 -0.000000048 -0.000001760 -0.000003178 33 1 -0.000000264 -0.000001973 0.000001967 34 1 -0.000000348 -0.000003411 0.000000556 35 1 0.000000364 0.000002740 -0.000002980 36 1 0.000000360 0.000002100 -0.000004203 37 1 0.000000307 0.000001061 -0.000005292 38 1 0.000000103 0.000001924 0.000002176 39 1 0.000000317 0.000003822 0.000000098 40 1 -0.000000067 -0.000001825 -0.000002859 41 1 0.000000475 0.000004716 -0.000000824 42 1 -0.000000509 -0.000004055 0.000002690 43 1 -0.000000403 -0.000004984 -0.000001061 44 1 -0.000000160 0.000001196 0.000006792 45 1 -0.000000333 -0.000003467 0.000000007 46 1 0.000000207 0.000002676 -0.000000219 47 1 -0.000000234 -0.000001724 0.000001183 48 1 0.000000367 0.000004453 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000034 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 9.09D-13 DEPred=-1.15D-12 R=-7.93D-01 Trust test=-7.93D-01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00311 0.00484 0.00541 Eigenvalues --- 0.00726 0.00990 0.01333 0.01385 0.01540 Eigenvalues --- 0.01642 0.01807 0.01929 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02156 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02281 0.02333 Eigenvalues --- 0.02426 0.02469 0.02815 0.03000 0.03901 Eigenvalues --- 0.04627 0.04958 0.05174 0.05465 0.05628 Eigenvalues --- 0.05668 0.05931 0.06045 0.06672 0.06896 Eigenvalues --- 0.07750 0.07929 0.08409 0.09247 0.12721 Eigenvalues --- 0.14421 0.15242 0.15679 0.15984 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16020 Eigenvalues --- 0.16025 0.16063 0.16113 0.16380 0.17419 Eigenvalues --- 0.17890 0.19013 0.19576 0.21077 0.21995 Eigenvalues --- 0.22442 0.22842 0.23204 0.23573 0.23867 Eigenvalues --- 0.24099 0.24548 0.24584 0.24895 0.24976 Eigenvalues --- 0.25091 0.25534 0.26008 0.26317 0.27121 Eigenvalues --- 0.27454 0.28491 0.29359 0.30276 0.31618 Eigenvalues --- 0.32216 0.33216 0.33275 0.33727 0.34388 Eigenvalues --- 0.34492 0.34558 0.34676 0.34847 0.35245 Eigenvalues --- 0.35343 0.35382 0.35448 0.35529 0.35632 Eigenvalues --- 0.35643 0.35710 0.35926 0.36015 0.36279 Eigenvalues --- 0.36784 0.41075 0.41627 0.42378 0.42594 Eigenvalues --- 0.42762 0.43374 0.45169 0.45400 0.45898 Eigenvalues --- 0.46473 0.46715 0.47061 0.47334 0.47485 Eigenvalues --- 0.48060 0.48336 0.48697 0.50099 0.51291 Eigenvalues --- 0.52358 0.53102 0.54598 0.55168 0.59134 Eigenvalues --- 0.62376 0.64714 1.22236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.52797701D-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= 1.42371934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 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-0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.126791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590360 2 9 0 -3.561557 -1.046825 1.719228 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938273 3.410149 0.846282 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760048 -2.410792 -0.970512 15 6 0 0.517353 -1.309153 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034819 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371781 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618055 -0.172511 26 6 0 5.138318 -0.426540 1.262540 27 6 0 4.131928 -0.414763 -0.932654 28 6 0 6.369651 -0.127743 0.707301 29 6 0 5.358909 -0.115970 -1.500378 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755028 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870534 2.347724 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189158 4.403554 -0.905319 45 1 0 5.064210 -0.543975 2.339121 46 1 0 3.253680 -0.528092 -1.558716 47 1 0 7.242964 -0.014518 1.340708 48 1 0 5.450959 0.006084 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557254 5.835112 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431511 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057958 6.174828 4.064917 2.089888 26 C 4.687811 8.733908 12.415670 6.486571 7.792074 27 C 4.985240 8.162212 11.110556 5.013045 7.061833 28 C 6.062721 10.024849 13.530479 7.443851 8.885621 29 C 6.297772 9.529275 12.338070 6.195647 8.250233 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784237 14.765685 8.563775 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417951 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960945 6.900119 2.520074 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953924 2.578818 2.611444 5.840572 5.016778 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637914 2.992535 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589622 44 H 7.884498 6.060821 6.605064 4.668827 3.130900 45 H 4.405046 8.662620 12.625257 6.917919 7.887947 46 H 4.927941 7.580334 10.212279 4.181623 6.528687 47 H 6.755972 10.860323 14.509675 8.450717 9.721873 48 H 7.127422 10.038425 12.483572 6.420989 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545997 13 C 4.680498 3.328903 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254090 12.994161 2.566538 17 C 5.484106 3.630464 4.466747 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696941 14.280697 3.858752 20 C 6.819287 4.602807 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995550 9.862958 4.835584 6.807060 27 C 2.837452 6.983326 9.106191 4.835969 5.722198 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043977 10.216551 3.514522 7.022650 30 C 5.079089 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016562 3.494626 38 H 3.848402 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559113 4.831458 11.546912 2.716139 40 H 7.614853 5.836201 5.196415 15.126031 4.720002 41 H 7.550356 5.200612 5.515587 13.995637 4.713463 42 H 6.480332 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264604 8.658299 7.724210 5.755657 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245140 9.945268 5.638850 7.038429 46 H 2.461048 6.383032 8.545054 5.654549 5.008133 47 H 5.844814 9.812768 11.704395 3.497487 8.886343 48 H 4.853834 8.324303 10.556843 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791929 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687637 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865531 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769123 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708870 6.203381 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752522 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332907 4.472199 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866072 48 H 7.060872 7.837434 8.700668 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741282 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567220 4.128238 7.414607 5.156643 4.759712 26 C 9.123938 9.107438 2.503358 10.490178 10.477686 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218381 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952235 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084468 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620576 7.161970 3.951120 5.121112 43 H 7.562598 8.271626 2.221464 8.915802 9.539926 44 H 5.448553 4.657880 8.147882 5.913414 5.173084 45 H 9.206928 9.459391 2.733616 10.582660 10.810461 46 H 7.470059 6.706897 2.674743 8.704362 8.043637 47 H 11.248066 11.131791 4.647522 12.615405 12.512361 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218719 8.241947 0.000000 26 C 8.987510 3.009875 11.079728 1.404596 9.261158 27 C 8.382422 3.777856 9.803275 1.404065 8.287750 28 C 10.113047 4.392573 12.197017 2.426397 10.192286 29 C 9.577446 4.954255 11.044866 2.426744 9.312703 30 C 10.389895 5.209895 12.190080 2.806824 10.223381 31 C 11.663678 6.608817 13.463969 4.230180 11.362723 32 H 4.769409 4.220695 4.865209 5.680620 5.927805 33 H 3.261399 3.777075 6.106432 4.772431 3.893303 34 H 2.650050 4.435215 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363690 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739954 5.586808 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187606 40 H 4.581819 8.530249 2.162902 10.014640 5.867475 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873569 4.810226 8.374186 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440644 44 H 3.132582 8.506061 5.763958 8.849563 1.081013 45 H 8.994411 2.702596 11.292865 2.164341 9.474747 46 H 7.864540 4.051346 8.925977 2.148186 7.686439 47 H 10.907908 5.048939 13.172288 3.409714 11.036781 48 H 10.014490 5.899607 11.226345 3.410425 9.560126 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747262 5.236948 6.895101 6.474612 7.219554 34 H 6.980632 6.633673 8.245475 7.953395 8.685367 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692341 6.284746 8.739640 7.524228 8.673953 37 H 6.527717 5.374633 7.590558 6.620331 7.638497 38 H 6.927983 5.495882 7.831754 6.592441 7.692278 39 H 8.742113 7.057003 9.650029 8.146785 9.392432 40 H 11.161097 10.312259 12.409101 11.648397 12.641516 41 H 11.164505 9.507713 12.112984 10.597557 11.862541 42 H 9.276513 8.867812 10.477183 10.116247 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764431 10.700656 9.687603 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842232 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013023 5.810847 6.567360 6.204315 5.485127 42 H 12.187018 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584942 5.190090 5.964492 44 H 11.681358 6.870150 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822042 6.887351 6.744359 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674471 8.946557 7.720718 9.031959 8.214239 48 H 2.673213 8.048979 7.046035 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944864 6.183327 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269131 4.181272 43 H 6.856009 5.696109 6.559568 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652986 45 H 8.034729 6.818871 7.355847 9.205080 11.167744 46 H 5.409718 4.672023 4.714831 6.089717 9.581675 47 H 9.745072 8.545815 8.813011 10.686412 13.296514 48 H 7.740584 6.970199 6.780474 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171292 2.215356 10.154926 0.000000 46 H 8.520422 8.398579 4.799545 8.139916 4.297837 47 H 13.147962 11.231709 4.669500 11.549596 2.454409 48 H 10.575670 10.629215 6.335631 9.837452 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977163184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 -0.000004154 -0.000001993 2 9 -0.000000171 -0.000003049 -0.000001817 3 9 0.000000303 0.000001963 -0.000002400 4 8 0.000000104 0.000001828 0.000000731 5 7 0.000000016 -0.000001511 0.000002753 6 7 0.000000014 -0.000000239 -0.000001196 7 7 -0.000000372 0.000000264 0.000004455 8 7 -0.000000450 -0.000001450 0.000004950 9 7 0.000000246 0.000003334 0.000002410 10 6 0.000000049 0.000000048 -0.000000285 11 6 0.000000042 -0.000000468 -0.000002360 12 6 -0.000000212 -0.000001894 0.000001326 13 6 0.000000184 0.000000619 -0.000001064 14 6 0.000000294 0.000001474 -0.000003800 15 6 -0.000000001 -0.000001370 -0.000001908 16 6 0.000000043 -0.000000958 -0.000001780 17 6 0.000000091 0.000002592 -0.000000652 18 6 -0.000000178 -0.000001550 -0.000000923 19 6 -0.000000162 -0.000000611 -0.000002233 20 6 0.000000438 0.000003111 -0.000000965 21 6 -0.000000479 -0.000002653 0.000003638 22 6 -0.000000268 -0.000003650 -0.000001221 23 6 0.000000270 0.000001584 -0.000002155 24 6 0.000000072 -0.000000508 0.000000125 25 6 -0.000000011 -0.000000129 0.000005540 26 6 0.000000024 -0.000001698 0.000000123 27 6 0.000000008 0.000001722 0.000000079 28 6 -0.000000265 -0.000000790 0.000000774 29 6 0.000000472 0.000002790 0.000000722 30 6 0.000000285 0.000001505 0.000001391 31 6 -0.000000124 0.000002395 0.000001926 32 1 -0.000000046 -0.000001748 -0.000003183 33 1 -0.000000261 -0.000001982 0.000001976 34 1 -0.000000344 -0.000003406 0.000000548 35 1 0.000000370 0.000002741 -0.000002988 36 1 0.000000352 0.000002100 -0.000004200 37 1 0.000000308 0.000001060 -0.000005291 38 1 0.000000088 0.000001913 0.000002165 39 1 0.000000335 0.000003832 0.000000102 40 1 -0.000000057 -0.000001823 -0.000002859 41 1 0.000000474 0.000004714 -0.000000822 42 1 -0.000000510 -0.000004102 0.000002701 43 1 -0.000000430 -0.000004977 -0.000001059 44 1 -0.000000175 0.000001212 0.000006798 45 1 -0.000000341 -0.000003448 0.000000009 46 1 0.000000217 0.000002660 -0.000000230 47 1 -0.000000272 -0.000001722 0.000001176 48 1 0.000000333 0.000004431 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006798 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000050 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= 2.96D-11 DEPred=-1.13D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00311 0.00484 0.00541 Eigenvalues --- 0.00725 0.00990 0.01333 0.01384 0.01540 Eigenvalues --- 0.01642 0.01807 0.01929 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02281 0.02334 Eigenvalues --- 0.02427 0.02469 0.02815 0.02999 0.03901 Eigenvalues --- 0.04629 0.04958 0.05175 0.05465 0.05628 Eigenvalues --- 0.05668 0.05932 0.06050 0.06674 0.06895 Eigenvalues --- 0.07751 0.07931 0.08406 0.09246 0.12724 Eigenvalues --- 0.14422 0.15252 0.15677 0.15984 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16020 Eigenvalues --- 0.16024 0.16063 0.16111 0.16381 0.17420 Eigenvalues --- 0.17898 0.19018 0.19603 0.21061 0.21991 Eigenvalues --- 0.22441 0.22838 0.23210 0.23570 0.23864 Eigenvalues --- 0.24108 0.24546 0.24587 0.24887 0.24975 Eigenvalues --- 0.25105 0.25532 0.26009 0.26305 0.27109 Eigenvalues --- 0.27458 0.28500 0.29341 0.30276 0.31615 Eigenvalues --- 0.32221 0.33220 0.33271 0.33730 0.34391 Eigenvalues --- 0.34492 0.34558 0.34677 0.34846 0.35238 Eigenvalues --- 0.35343 0.35382 0.35444 0.35529 0.35628 Eigenvalues --- 0.35643 0.35707 0.35929 0.36016 0.36284 Eigenvalues --- 0.36777 0.41090 0.41623 0.42325 0.42570 Eigenvalues --- 0.42937 0.43392 0.45073 0.45418 0.45889 Eigenvalues --- 0.46480 0.46718 0.47063 0.47326 0.47497 Eigenvalues --- 0.48080 0.48314 0.48714 0.50070 0.51175 Eigenvalues --- 0.52329 0.53087 0.54578 0.55189 0.59164 Eigenvalues --- 0.62376 0.64729 1.22234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.39264121D-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= 1.41641182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.642995D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455997 2.590361 2 9 0 -3.561559 -1.046824 1.719228 3 9 0 -6.947959 -0.992622 -1.521401 4 8 0 -0.807808 0.398151 -1.194910 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794283 0.587414 -1.735573 10 6 0 -1.523848 -0.145814 -0.105965 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428046 0.829451 1.089773 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121716 20 6 0 -4.766099 -0.362166 -2.155100 21 6 0 -3.399941 2.371779 1.469663 22 6 0 2.418164 -1.093335 2.365034 23 6 0 -5.660590 -0.795968 -1.188479 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262539 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707300 29 6 0 5.358909 -0.115974 -1.500380 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336299 -1.260647 32 1 0 -1.480910 -1.969990 1.007476 33 1 0 -0.388116 1.150031 1.199539 34 1 0 -1.755028 0.369029 2.022856 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694653 38 1 0 -1.067677 1.334296 -1.263729 39 1 0 -2.718107 0.171289 -2.524767 40 1 0 -5.976006 -1.369982 0.872872 41 1 0 -5.106234 -0.186498 -3.168902 42 1 0 -3.783541 1.870531 2.347724 43 1 0 3.092351 -1.056907 3.208878 44 1 0 -3.189158 4.403555 -0.905315 45 1 0 5.064209 -0.543968 2.339121 46 1 0 3.253681 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340707 48 1 0 5.450959 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687464 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899466 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123601 4.944875 7 N 5.805592 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557252 5.835111 4.799834 2.196684 9 N 9.349212 12.933415 15.822786 9.619163 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372198 2.818297 5.004316 15 C 1.755707 4.177090 7.841719 2.980827 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291454 9.970651 4.342717 5.732534 19 C 6.532892 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431508 5.731849 4.208837 1.345650 22 C 1.710372 6.014675 10.140946 5.030371 5.800721 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931904 5.057956 6.174827 4.064917 2.089888 26 C 4.687811 8.733909 12.415669 6.486569 7.792072 27 C 4.985240 8.162214 11.110555 5.013045 7.061836 28 C 6.062721 10.024851 13.530478 7.443848 8.885620 29 C 6.297773 9.529277 12.338069 6.195647 8.250235 30 C 6.763725 10.391632 13.503818 7.325943 9.099166 31 C 8.182439 11.784238 14.765683 8.563773 10.369620 32 H 2.792865 2.384938 6.102384 3.303280 4.044403 33 H 3.169921 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900117 2.520075 5.199010 36 H 4.846372 3.915283 5.432173 3.124239 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097768 4.559299 6.329191 0.973979 2.528327 39 H 6.397134 4.495186 4.500342 2.338638 3.879274 40 H 6.953926 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401295 42 H 5.637914 2.992532 5.760323 4.855218 2.130686 43 H 2.443901 6.818628 11.098987 6.059851 6.589620 44 H 7.884497 6.060820 6.605064 4.668827 3.130900 45 H 4.405046 8.662621 12.625256 6.917915 7.887943 46 H 4.927942 7.580336 10.212278 4.181625 6.528691 47 H 6.755972 10.860324 14.509673 8.450713 9.721870 48 H 7.127422 10.038427 12.483571 6.420990 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545997 13 C 4.680498 3.328903 4.134712 11.886404 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139091 4.254088 12.994161 2.566539 17 C 5.484105 3.630465 4.466748 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863425 4.428345 19 C 6.873090 5.025309 4.696940 14.280697 3.858752 20 C 6.819285 4.602808 4.891212 13.600061 3.841609 21 C 6.177041 2.211265 1.325374 12.734073 3.512920 22 C 2.318871 6.444839 7.936767 7.764972 4.747956 23 C 7.395705 5.194956 4.979764 14.531222 4.325179 24 C 2.452685 6.938163 8.890294 5.399669 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995547 9.862956 4.835583 6.807059 27 C 2.837452 6.983328 9.106194 4.835969 5.722199 28 C 4.879075 8.940556 10.899048 3.515384 7.935303 29 C 4.221949 8.043979 10.216554 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592846 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066579 3.309070 3.924193 11.200958 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016562 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242442 3.559115 4.831459 11.546909 2.716139 40 H 7.614854 5.836201 5.196413 15.126032 4.720003 41 H 7.550354 5.200612 5.515587 13.995633 4.713463 42 H 6.480333 3.238616 2.156082 13.286135 3.897750 43 H 3.361928 7.264602 8.658298 7.724210 5.755655 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245135 9.945264 5.638849 7.038427 46 H 2.461048 6.383037 8.545058 5.654549 5.008134 47 H 5.844814 9.812764 11.704392 3.497486 8.886341 48 H 4.853835 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842316 20 C 4.741350 4.805388 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528274 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045793 7.131983 5.283653 4.131765 28 C 7.355670 7.865530 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410756 6.556569 5.515998 30 C 7.549329 8.154406 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793641 8.952378 7.719245 32 H 1.095862 2.801149 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055640 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131670 3.594001 4.909473 40 H 5.173023 5.056530 3.427959 5.629170 6.493661 41 H 5.621537 5.718176 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552243 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752519 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397207 8.667876 6.866072 48 H 7.060873 7.837437 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402133 4.127122 6.924967 4.114128 4.741282 22 C 6.649441 7.239773 1.376703 8.010792 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386598 24 C 7.941633 7.779523 1.463879 9.287645 9.147622 25 C 4.567218 4.128238 7.414606 5.156642 4.759712 26 C 9.123938 9.107436 2.503358 10.490178 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981761 28 C 10.336042 10.121244 3.772444 11.691496 11.500139 29 C 9.523872 8.803099 3.759310 10.793021 10.149141 30 C 10.524804 9.993367 4.270600 11.838381 11.359641 31 C 11.873927 11.218379 5.693944 13.172070 12.572910 32 H 2.772136 3.861112 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726887 4.237147 5.201587 35 H 4.537992 3.777440 4.084469 5.554294 4.932953 36 H 3.347811 2.966998 5.334127 4.131388 3.813414 37 H 4.555317 4.597674 4.284892 5.519712 5.551002 38 H 3.973711 2.853334 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153577 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308062 4.620575 7.161971 3.951119 5.121112 43 H 7.562599 8.271625 2.221464 8.915803 9.539925 44 H 5.448552 4.657881 8.147881 5.913413 5.173084 45 H 9.206928 9.459389 2.733616 10.582660 10.810459 46 H 7.470060 6.706897 2.674743 8.704363 8.043636 47 H 11.248065 11.131788 4.647522 12.615404 12.512358 48 H 9.895629 8.926786 4.628930 11.105511 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803274 1.404065 8.287752 28 C 10.113046 4.392573 12.197015 2.426397 10.192284 29 C 9.577449 4.954255 11.044865 2.426744 9.312705 30 C 10.389896 5.209895 12.190079 2.806824 10.223380 31 C 11.663678 6.608817 13.463967 4.230180 11.362723 32 H 4.769408 4.220695 4.865210 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772431 3.893303 34 H 2.650050 4.435215 5.188767 6.037586 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504446 36 H 5.949566 5.809698 4.298592 6.363691 6.447186 37 H 6.865292 4.714223 5.933426 5.295522 7.529824 38 H 3.739954 5.586806 5.063452 5.680926 3.226357 39 H 4.611131 7.203521 3.373345 7.386069 4.187607 40 H 4.581817 8.530250 2.162903 10.014641 5.867474 41 H 5.565294 9.384209 2.144957 9.807368 5.254102 42 H 1.081383 6.873569 4.810225 8.374187 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506059 5.763957 8.849562 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474742 46 H 7.864545 4.051346 8.925976 2.148187 7.686444 47 H 10.907906 5.048939 13.172286 3.409713 11.036777 48 H 10.014494 5.899607 11.226344 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413503 2.413522 1.404911 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236951 6.895100 6.474614 7.219555 34 H 6.980631 6.633675 8.245475 7.953397 8.685368 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590558 6.620330 7.638497 38 H 6.927981 5.495883 7.831751 6.592442 7.692277 39 H 8.742110 7.057001 9.650026 8.146783 9.392429 40 H 11.161098 10.312260 12.409102 11.648398 12.641516 41 H 11.164503 9.507711 12.112981 10.597555 11.862538 42 H 9.276513 8.867815 10.477183 10.116249 10.869277 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764433 10.700653 9.687605 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145982 3.399667 47 H 2.146021 3.873876 1.084758 3.410531 2.159777 48 H 3.873968 2.147684 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545934 3.311437 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465309 39 H 10.550897 4.311898 4.500805 4.652686 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437471 41 H 13.013019 5.810847 6.567360 6.204316 5.485125 42 H 12.187019 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156997 4.584940 5.190090 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579977 6.829743 5.822038 6.887349 6.744360 46 H 4.593725 5.575011 4.866907 6.222513 3.671440 47 H 2.674471 8.946557 7.720716 9.031958 8.214239 48 H 2.673212 8.048979 7.046039 8.555320 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480570 6.246510 4.717250 2.499214 4.300357 42 H 6.157313 6.977077 4.550391 5.269132 4.181270 43 H 6.856009 5.696110 6.559565 8.254973 9.369634 44 H 7.140047 8.291946 3.748265 4.555940 6.652984 45 H 8.034730 6.818873 7.355842 9.205076 11.167745 46 H 5.409716 4.672019 4.714834 6.089716 9.581676 47 H 9.745073 8.545817 8.813007 10.686408 13.296515 48 H 7.740583 6.970197 6.780476 8.170888 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522591 0.000000 44 H 5.465124 4.165545 9.284427 0.000000 45 H 11.571690 9.171290 2.215357 10.154920 0.000000 46 H 8.520421 8.398583 4.799545 8.139921 4.297837 47 H 13.147958 11.231707 4.669500 11.549592 2.454409 48 H 10.575668 10.629219 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977621912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 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 -0.000000298 -0.000004139 -0.000002044 2 9 -0.000000206 -0.000003006 -0.000002085 3 9 0.000000253 0.000001962 -0.000002443 4 8 0.000000148 0.000001833 0.000000694 5 7 -0.000000341 -0.000001562 0.000003132 6 7 0.000000025 -0.000000259 -0.000001201 7 7 -0.000000101 0.000000157 0.000004342 8 7 -0.000000303 -0.000001722 0.000005114 9 7 0.000000121 0.000003283 0.000002445 10 6 0.000000001 0.000000026 -0.000000266 11 6 0.000000043 -0.000000493 -0.000002340 12 6 -0.000000224 -0.000001887 0.000001302 13 6 0.000000047 0.000000527 -0.000000790 14 6 0.000000279 0.000001478 -0.000003794 15 6 -0.000000066 -0.000001361 -0.000001856 16 6 -0.000000045 -0.000000978 -0.000001763 17 6 0.000000321 0.000002617 -0.000000547 18 6 -0.000000070 -0.000001489 -0.000000873 19 6 0.000000114 -0.000000550 -0.000002231 20 6 0.000000292 0.000003122 -0.000001142 21 6 -0.000000383 -0.000002586 0.000003458 22 6 -0.000000279 -0.000003671 -0.000001231 23 6 0.000000203 0.000001490 -0.000001847 24 6 -0.000000077 -0.000000510 -0.000000220 25 6 -0.000000269 0.000000097 0.000005528 26 6 -0.000000308 -0.000001750 0.000000287 27 6 0.000000156 0.000001710 0.000000173 28 6 -0.000000091 -0.000000765 0.000001140 29 6 -0.000000037 0.000002658 0.000000685 30 6 -0.000000096 0.000001436 0.000001185 31 6 0.000000641 0.000002616 0.000001644 32 1 -0.000000025 -0.000001737 -0.000003205 33 1 -0.000000260 -0.000001973 0.000001968 34 1 -0.000000329 -0.000003368 0.000000489 35 1 0.000000368 0.000002738 -0.000002992 36 1 0.000000364 0.000002099 -0.000004203 37 1 0.000000308 0.000001059 -0.000005295 38 1 0.000000093 0.000001934 0.000002159 39 1 0.000000368 0.000003851 0.000000035 40 1 -0.000000037 -0.000001807 -0.000002907 41 1 0.000000454 0.000004729 -0.000000899 42 1 -0.000000444 -0.000004009 0.000002573 43 1 -0.000000411 -0.000004984 -0.000001061 44 1 -0.000000156 0.000001218 0.000006767 45 1 -0.000000308 -0.000003468 0.000000066 46 1 0.000000295 0.000002690 -0.000000172 47 1 -0.000000126 -0.000001715 0.000001244 48 1 0.000000393 0.000004458 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000041 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 Trust test= 0.00D+00 RLast= 6.87D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00313 0.00484 0.00541 Eigenvalues --- 0.00725 0.00989 0.01333 0.01384 0.01540 Eigenvalues --- 0.01642 0.01807 0.01929 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02156 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02281 0.02334 Eigenvalues --- 0.02427 0.02469 0.02815 0.02999 0.03902 Eigenvalues --- 0.04634 0.04958 0.05177 0.05465 0.05628 Eigenvalues --- 0.05668 0.05934 0.06056 0.06674 0.06897 Eigenvalues --- 0.07748 0.07933 0.08408 0.09248 0.12720 Eigenvalues --- 0.14414 0.15254 0.15672 0.15984 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16013 0.16020 Eigenvalues --- 0.16025 0.16063 0.16112 0.16381 0.17419 Eigenvalues --- 0.17900 0.19015 0.19595 0.21085 0.21992 Eigenvalues --- 0.22445 0.22836 0.23207 0.23572 0.23869 Eigenvalues --- 0.24110 0.24544 0.24580 0.24885 0.24976 Eigenvalues --- 0.25101 0.25534 0.26004 0.26315 0.27118 Eigenvalues --- 0.27456 0.28504 0.29348 0.30276 0.31618 Eigenvalues --- 0.32226 0.33220 0.33260 0.33731 0.34391 Eigenvalues --- 0.34492 0.34558 0.34678 0.34844 0.35244 Eigenvalues --- 0.35344 0.35386 0.35446 0.35530 0.35621 Eigenvalues --- 0.35647 0.35703 0.35923 0.36009 0.36263 Eigenvalues --- 0.36776 0.41093 0.41619 0.42409 0.42700 Eigenvalues --- 0.42819 0.43384 0.45100 0.45401 0.45900 Eigenvalues --- 0.46524 0.46706 0.47056 0.47343 0.47499 Eigenvalues --- 0.48066 0.48298 0.48707 0.50109 0.51199 Eigenvalues --- 0.52390 0.53083 0.54591 0.55154 0.59127 Eigenvalues --- 0.62375 0.64696 1.22272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.36702741D-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= 1.42132808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 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D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.777623D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561558 -1.046824 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938272 3.410149 0.846281 9 7 0 8.794284 0.587415 -1.735572 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068443 3.618054 -0.172511 26 6 0 5.138318 -0.426539 1.262540 27 6 0 4.131928 -0.414763 -0.932654 28 6 0 6.369651 -0.127743 0.707301 29 6 0 5.358909 -0.115969 -1.500378 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755490 0.336301 -1.260646 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150031 1.199537 34 1 0 -1.755028 0.369030 2.022854 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572911 -1.399518 37 1 0 -0.343170 -3.381838 -0.694653 38 1 0 -1.067677 1.334295 -1.263730 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186498 -3.168900 42 1 0 -3.783540 1.870533 2.347723 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189157 4.403554 -0.905319 45 1 0 5.064209 -0.543975 2.339121 46 1 0 3.253680 -0.528092 -1.558716 47 1 0 7.242964 -0.014518 1.340708 48 1 0 5.450958 0.006084 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899468 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557253 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431510 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800722 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057957 6.174827 4.064917 2.089888 26 C 4.687811 8.733908 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110556 5.013044 7.061833 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297773 9.529275 12.338070 6.195646 8.250232 30 C 6.763725 10.391631 13.503820 7.325943 9.099165 31 C 8.182440 11.784237 14.765685 8.563774 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417951 2.544573 2.078348 34 H 3.160368 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520074 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637914 2.992533 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060821 6.605064 4.668827 3.130900 45 H 4.405046 8.662620 12.625257 6.917918 7.887946 46 H 4.927942 7.580334 10.212279 4.181623 6.528686 47 H 6.755972 10.860323 14.509674 8.450716 9.721872 48 H 7.127422 10.038426 12.483572 6.420988 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254089 12.994161 2.566539 17 C 5.484105 3.630465 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696941 14.280698 3.858752 20 C 6.819286 4.602808 4.891211 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995549 9.862958 4.835584 6.807059 27 C 2.837452 6.983325 9.106190 4.835969 5.722198 28 C 4.879075 8.940558 10.899049 3.515385 7.935304 29 C 4.221949 8.043976 10.216550 3.514522 7.022650 30 C 5.079090 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143234 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752061 5.345877 7.080545 9.272763 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242443 3.559114 4.831458 11.546912 2.716139 40 H 7.614853 5.836201 5.196414 15.126032 4.720002 41 H 7.550355 5.200612 5.515586 13.995637 4.713463 42 H 6.480332 3.238616 2.156082 13.286133 3.897750 43 H 3.361928 7.264604 8.658299 7.724211 5.755656 44 H 7.321723 2.102269 2.148518 12.603773 4.910089 45 H 4.100910 8.245139 9.945268 5.638850 7.038429 46 H 2.461048 6.383032 8.545053 5.654549 5.008132 47 H 5.844814 9.812767 11.704394 3.497487 8.886343 48 H 4.853834 8.324302 10.556842 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795742 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045790 7.131982 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656207 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055640 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131670 3.594002 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752521 8.532579 6.954183 4.842847 46 H 4.582163 5.547608 6.332907 4.472199 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866072 48 H 7.060873 7.837433 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127121 6.924967 4.114128 4.741281 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414606 5.156642 4.759712 26 C 9.123938 9.107438 2.503358 10.490178 10.477686 27 C 8.196526 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199339 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334128 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308063 4.620575 7.161970 3.951119 5.121111 43 H 7.562598 8.271626 2.221464 8.915802 9.539926 44 H 5.448552 4.657880 8.147881 5.913414 5.173084 45 H 9.206928 9.459391 2.733616 10.582660 10.810461 46 H 7.470059 6.706897 2.674743 8.704362 8.043636 47 H 11.248066 11.131791 4.647522 12.615405 12.512360 48 H 9.895628 8.926786 4.628930 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987510 3.009875 11.079728 1.404596 9.261157 27 C 8.382421 3.777856 9.803274 1.404065 8.287749 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577446 4.954255 11.044865 2.426744 9.312702 30 C 10.389895 5.209895 12.190080 2.806824 10.223379 31 C 11.663677 6.608817 13.463969 4.230181 11.362722 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435215 5.188766 6.037585 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187606 40 H 4.581818 8.530249 2.162903 10.014640 5.867475 41 H 5.565293 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873569 4.810225 8.374186 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849562 1.081013 45 H 8.994410 2.702596 11.292864 2.164341 9.474746 46 H 7.864540 4.051346 8.925977 2.148186 7.686438 47 H 10.907908 5.048939 13.172288 3.409714 11.036780 48 H 10.014489 5.899607 11.226345 3.410426 9.560124 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236947 6.895100 6.474611 7.219554 34 H 6.980632 6.633673 8.245475 7.953394 8.685367 35 H 6.244793 4.596370 7.173097 5.787500 6.985137 36 H 7.692342 6.284747 8.739641 7.524229 8.673954 37 H 6.527718 5.374633 7.590558 6.620332 7.638498 38 H 6.927983 5.495881 7.831753 6.592440 7.692277 39 H 8.742112 7.057003 9.650029 8.146785 9.392432 40 H 11.161097 10.312259 12.409101 11.648397 12.641516 41 H 11.164505 9.507712 12.112984 10.597557 11.862540 42 H 9.276513 8.867812 10.477183 10.116246 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764430 10.700655 9.687601 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715482 0.000000 36 H 9.943751 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652686 3.455695 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013023 5.810847 6.567360 6.204315 5.485127 42 H 12.187017 4.674183 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190090 5.964492 44 H 11.681357 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822041 6.887351 6.744359 46 H 4.593725 5.575011 4.866901 6.222509 3.671442 47 H 2.674472 8.946557 7.720718 9.031959 8.214240 48 H 2.673213 8.048979 7.046034 8.555317 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696109 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652986 45 H 8.034730 6.818871 7.355846 9.205079 11.167744 46 H 5.409718 4.672023 4.714830 6.089717 9.581675 47 H 9.745073 8.545816 8.813010 10.686411 13.296514 48 H 7.740584 6.970200 6.780473 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571692 9.171291 2.215356 10.154925 0.000000 46 H 8.520422 8.398579 4.799545 8.139915 4.297837 47 H 13.147962 11.231708 4.669500 11.549595 2.454409 48 H 10.575670 10.629214 6.335631 9.837451 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977239998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000004131 -0.000002063 2 9 -0.000000207 -0.000003005 -0.000002063 3 9 0.000000265 0.000001966 -0.000002442 4 8 0.000000147 0.000001833 0.000000695 5 7 -0.000000316 -0.000001581 0.000003118 6 7 0.000000016 -0.000000232 -0.000001244 7 7 -0.000000115 0.000000154 0.000004352 8 7 -0.000000327 -0.000001681 0.000005090 9 7 0.000000255 0.000003327 0.000002391 10 6 0.000000003 0.000000031 -0.000000274 11 6 0.000000050 -0.000000479 -0.000002343 12 6 -0.000000221 -0.000001868 0.000001300 13 6 0.000000064 0.000000542 -0.000000841 14 6 0.000000289 0.000001476 -0.000003795 15 6 -0.000000071 -0.000001396 -0.000001821 16 6 -0.000000037 -0.000000986 -0.000001707 17 6 0.000000312 0.000002620 -0.000000562 18 6 -0.000000094 -0.000001524 -0.000000850 19 6 0.000000085 -0.000000553 -0.000002253 20 6 0.000000304 0.000003124 -0.000001138 21 6 -0.000000347 -0.000002586 0.000003439 22 6 -0.000000307 -0.000003676 -0.000001196 23 6 0.000000208 0.000001495 -0.000001871 24 6 -0.000000058 -0.000000503 -0.000000237 25 6 -0.000000279 0.000000106 0.000005527 26 6 -0.000000153 -0.000001730 0.000000267 27 6 0.000000237 0.000001749 0.000000111 28 6 -0.000000038 -0.000000737 0.000000783 29 6 0.000000293 0.000002725 0.000000868 30 6 0.000000122 0.000001493 0.000001112 31 6 -0.000000106 0.000002413 0.000001982 32 1 -0.000000025 -0.000001739 -0.000003201 33 1 -0.000000259 -0.000001984 0.000001966 34 1 -0.000000325 -0.000003385 0.000000509 35 1 0.000000369 0.000002738 -0.000002990 36 1 0.000000360 0.000002100 -0.000004202 37 1 0.000000308 0.000001059 -0.000005294 38 1 0.000000085 0.000001928 0.000002158 39 1 0.000000352 0.000003848 0.000000043 40 1 -0.000000051 -0.000001811 -0.000002903 41 1 0.000000467 0.000004725 -0.000000876 42 1 -0.000000464 -0.000004036 0.000002610 43 1 -0.000000413 -0.000004978 -0.000001056 44 1 -0.000000152 0.000001219 0.000006768 45 1 -0.000000314 -0.000003458 0.000000068 46 1 0.000000250 0.000002671 -0.000000186 47 1 -0.000000228 -0.000001723 0.000001220 48 1 0.000000363 0.000004437 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000023 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 Trust test= 0.00D+00 RLast= 6.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00312 0.00484 0.00542 Eigenvalues --- 0.00725 0.00989 0.01333 0.01384 0.01540 Eigenvalues --- 0.01642 0.01807 0.01929 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02281 0.02334 Eigenvalues --- 0.02428 0.02469 0.02815 0.02999 0.03902 Eigenvalues --- 0.04638 0.04959 0.05179 0.05465 0.05628 Eigenvalues --- 0.05668 0.05935 0.06061 0.06677 0.06898 Eigenvalues --- 0.07748 0.07934 0.08409 0.09246 0.12722 Eigenvalues --- 0.14415 0.15247 0.15666 0.15984 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16013 0.16020 Eigenvalues --- 0.16026 0.16063 0.16111 0.16382 0.17418 Eigenvalues --- 0.17906 0.19016 0.19608 0.21076 0.21992 Eigenvalues --- 0.22445 0.22833 0.23204 0.23573 0.23866 Eigenvalues --- 0.24108 0.24545 0.24579 0.24890 0.24975 Eigenvalues --- 0.25093 0.25534 0.26005 0.26324 0.27116 Eigenvalues --- 0.27459 0.28509 0.29344 0.30274 0.31627 Eigenvalues --- 0.32232 0.33216 0.33255 0.33743 0.34390 Eigenvalues --- 0.34492 0.34557 0.34678 0.34844 0.35241 Eigenvalues --- 0.35343 0.35387 0.35450 0.35530 0.35621 Eigenvalues --- 0.35648 0.35704 0.35922 0.36010 0.36270 Eigenvalues --- 0.36774 0.41088 0.41635 0.42405 0.42619 Eigenvalues --- 0.42764 0.43396 0.45137 0.45407 0.45931 Eigenvalues --- 0.46517 0.46704 0.47060 0.47348 0.47496 Eigenvalues --- 0.48059 0.48304 0.48702 0.50120 0.51250 Eigenvalues --- 0.52395 0.53088 0.54608 0.55148 0.59113 Eigenvalues --- 0.62366 0.64716 1.22256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.06794309D-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= 1.41643704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87974 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 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0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.223302D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590360 2 9 0 -3.561559 -1.046824 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846283 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523848 -0.145813 -0.105965 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439400 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766100 -0.362166 -2.155100 21 6 0 -3.399941 2.371779 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336299 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150031 1.199538 34 1 0 -1.755027 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263729 39 1 0 -2.718108 0.171289 -2.524767 40 1 0 -5.976006 -1.369982 0.872873 41 1 0 -5.106235 -0.186498 -3.168901 42 1 0 -3.783540 1.870530 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340708 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261842 6.304149 0.000000 5 N 4.899466 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619164 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030372 5.800721 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931904 5.057955 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792071 27 C 4.985240 8.162213 11.110556 5.013045 7.061836 28 C 6.062721 10.024850 13.530478 7.443849 8.885619 29 C 6.297773 9.529276 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784238 14.765684 8.563774 10.369620 32 H 2.792864 2.384937 6.102384 3.303280 4.044403 33 H 3.169922 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900118 2.520075 5.199010 36 H 4.846372 3.915283 5.432174 3.124239 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879274 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992530 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060819 6.605063 4.668827 3.130900 45 H 4.405046 8.662620 12.625256 6.917916 7.887943 46 H 4.927942 7.580336 10.212279 4.181626 6.528691 47 H 6.755972 10.860324 14.509673 8.450714 9.721869 48 H 7.127422 10.038427 12.483572 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994161 2.566539 17 C 5.484105 3.630465 4.466747 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600062 3.841609 21 C 6.177041 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444839 7.936767 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995547 9.862956 4.835583 6.807059 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969867 11.069533 2.592846 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080544 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848402 2.036545 4.123304 9.901451 1.933710 39 H 5.242443 3.559115 4.831459 11.546910 2.716139 40 H 7.614854 5.836200 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515587 13.995635 4.713463 42 H 6.480332 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264602 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245135 9.945264 5.638849 7.038427 46 H 2.461048 6.383038 8.545059 5.654549 5.008135 47 H 5.844814 9.812764 11.704392 3.497487 8.886341 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406111 5.983014 5.410047 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932430 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045793 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837437 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127121 6.924967 4.114127 4.741281 22 C 6.649441 7.239773 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287645 9.147622 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123938 9.107437 2.503358 10.490178 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201587 35 H 4.537992 3.777441 4.084469 5.554295 4.932954 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161970 3.951117 5.121111 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448551 4.657880 8.147881 5.913412 5.173084 45 H 9.206928 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895629 8.926787 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218717 8.241947 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113046 4.392573 12.197016 2.426397 10.192284 29 C 9.577449 4.954255 11.044865 2.426744 9.312706 30 C 10.389896 5.209895 12.190079 2.806824 10.223381 31 C 11.663678 6.608817 13.463968 4.230180 11.362724 32 H 4.769408 4.220695 4.865210 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772431 3.893303 34 H 2.650050 4.435214 5.188767 6.037585 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586806 5.063452 5.680927 3.226358 39 H 4.611131 7.203521 3.373345 7.386070 4.187607 40 H 4.581816 8.530250 2.162902 10.014641 5.867473 41 H 5.565294 9.384209 2.144957 9.807369 5.254101 42 H 1.081383 6.873568 4.810224 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849563 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474742 46 H 7.864545 4.051346 8.925977 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036777 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236950 6.895099 6.474614 7.219555 34 H 6.980630 6.633674 8.245474 7.953396 8.685368 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927981 5.495884 7.831752 6.592443 7.692278 39 H 8.742110 7.057003 9.650027 8.146784 9.392430 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164503 9.507712 12.112982 10.597556 11.862539 42 H 9.276512 8.867814 10.477182 10.116249 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764434 10.700653 9.687606 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437471 41 H 13.013021 5.810847 6.567360 6.204316 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190089 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822038 6.887348 6.744360 46 H 4.593725 5.575011 4.866907 6.222512 3.671441 47 H 2.674471 8.946558 7.720715 9.031957 8.214240 48 H 2.673212 8.048979 7.046038 8.555319 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269131 4.181268 43 H 6.856009 5.696110 6.559566 8.254973 9.369633 44 H 7.140047 8.291946 3.748265 4.555940 6.652984 45 H 8.034731 6.818874 7.355843 9.205077 11.167744 46 H 5.409716 4.672019 4.714835 6.089718 9.581676 47 H 9.745073 8.545817 8.813007 10.686409 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465124 4.165545 9.284428 0.000000 45 H 11.571690 9.171288 2.215357 10.154921 0.000000 46 H 8.520422 8.398583 4.799545 8.139922 4.297837 47 H 13.147960 11.231707 4.669500 11.549592 2.454409 48 H 10.575670 10.629219 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977856842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3357 2800. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004140 -0.000002053 2 9 -0.000000176 -0.000003034 -0.000001953 3 9 0.000000283 0.000001963 -0.000002423 4 8 0.000000137 0.000001838 0.000000707 5 7 -0.000000206 -0.000001548 0.000002984 6 7 -0.000000018 -0.000000263 -0.000001232 7 7 -0.000000180 0.000000227 0.000004327 8 7 -0.000000364 -0.000001617 0.000005058 9 7 0.000000272 0.000003322 0.000002386 10 6 0.000000027 0.000000042 -0.000000290 11 6 0.000000071 -0.000000491 -0.000002348 12 6 -0.000000208 -0.000001890 0.000001300 13 6 0.000000113 0.000000583 -0.000000943 14 6 0.000000283 0.000001478 -0.000003796 15 6 -0.000000037 -0.000001357 -0.000001852 16 6 0.000000010 -0.000000970 -0.000001727 17 6 0.000000206 0.000002606 -0.000000612 18 6 -0.000000129 -0.000001506 -0.000000858 19 6 -0.000000037 -0.000000579 -0.000002256 20 6 0.000000372 0.000003119 -0.000001060 21 6 -0.000000448 -0.000002589 0.000003524 22 6 -0.000000287 -0.000003675 -0.000001192 23 6 0.000000233 0.000001536 -0.000002000 24 6 0.000000005 -0.000000509 -0.000000067 25 6 -0.000000159 -0.000000015 0.000005551 26 6 -0.000000029 -0.000001698 0.000000233 27 6 0.000000124 0.000001727 0.000000034 28 6 -0.000000147 -0.000000749 0.000000704 29 6 0.000000446 0.000002751 0.000000860 30 6 0.000000272 0.000001510 0.000001198 31 6 -0.000000233 0.000002401 0.000002023 32 1 -0.000000041 -0.000001745 -0.000003192 33 1 -0.000000265 -0.000001977 0.000001967 34 1 -0.000000339 -0.000003394 0.000000532 35 1 0.000000367 0.000002740 -0.000002987 36 1 0.000000359 0.000002099 -0.000004204 37 1 0.000000306 0.000001061 -0.000005293 38 1 0.000000092 0.000001920 0.000002171 39 1 0.000000334 0.000003834 0.000000075 40 1 -0.000000056 -0.000001817 -0.000002879 41 1 0.000000470 0.000004720 -0.000000850 42 1 -0.000000487 -0.000004052 0.000002656 43 1 -0.000000401 -0.000004982 -0.000001053 44 1 -0.000000160 0.000001211 0.000006778 45 1 -0.000000342 -0.000003469 0.000000049 46 1 0.000000213 0.000002672 -0.000000200 47 1 -0.000000269 -0.000001735 0.000001210 48 1 0.000000328 0.000004439 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 Trust test= 0.00D+00 RLast= 7.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00313 0.00483 0.00542 Eigenvalues --- 0.00725 0.00990 0.01333 0.01384 0.01540 Eigenvalues --- 0.01642 0.01807 0.01930 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02281 0.02333 Eigenvalues --- 0.02427 0.02469 0.02815 0.03001 0.03902 Eigenvalues --- 0.04643 0.04959 0.05177 0.05466 0.05628 Eigenvalues --- 0.05668 0.05936 0.06065 0.06678 0.06896 Eigenvalues --- 0.07750 0.07936 0.08406 0.09247 0.12722 Eigenvalues --- 0.14413 0.15245 0.15667 0.15984 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16013 0.16021 Eigenvalues --- 0.16026 0.16064 0.16111 0.16381 0.17424 Eigenvalues --- 0.17903 0.19015 0.19598 0.21080 0.21992 Eigenvalues --- 0.22441 0.22843 0.23208 0.23573 0.23867 Eigenvalues --- 0.24108 0.24542 0.24583 0.24892 0.24975 Eigenvalues --- 0.25095 0.25534 0.26008 0.26316 0.27125 Eigenvalues --- 0.27460 0.28508 0.29353 0.30275 0.31622 Eigenvalues --- 0.32228 0.33219 0.33248 0.33748 0.34393 Eigenvalues --- 0.34492 0.34556 0.34679 0.34844 0.35242 Eigenvalues --- 0.35341 0.35386 0.35450 0.35529 0.35622 Eigenvalues --- 0.35648 0.35705 0.35925 0.36013 0.36276 Eigenvalues --- 0.36775 0.41087 0.41641 0.42367 0.42505 Eigenvalues --- 0.42896 0.43389 0.45094 0.45431 0.45938 Eigenvalues --- 0.46511 0.46710 0.47067 0.47345 0.47501 Eigenvalues --- 0.48065 0.48310 0.48717 0.50113 0.51247 Eigenvalues --- 0.52365 0.53088 0.54594 0.55169 0.59129 Eigenvalues --- 0.62372 0.64719 1.22221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.44884975D-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= 1.42613905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.815176D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590361 2 9 0 -3.561558 -1.046824 1.719229 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807809 0.398149 -1.194912 5 7 0 -2.256766 1.996809 0.866898 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030649 2.790689 -0.215348 8 7 0 -3.938272 3.410150 0.846279 9 7 0 8.794282 0.587417 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250460 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970510 15 6 0 0.517353 -1.309154 0.857987 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766100 -0.362168 -2.155099 21 6 0 -3.399939 2.371782 1.469660 22 6 0 2.418164 -1.093337 2.365035 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068442 3.618054 -0.172513 26 6 0 5.138319 -0.426544 1.262539 27 6 0 4.131927 -0.414758 -0.932653 28 6 0 6.369652 -0.127748 0.707300 29 6 0 5.358907 -0.115963 -1.500378 30 6 0 6.490980 0.030040 -0.683440 31 6 0 7.755488 0.336302 -1.260646 32 1 0 -1.480910 -1.969989 1.007477 33 1 0 -0.388116 1.150032 1.199537 34 1 0 -1.755028 0.369031 2.022854 35 1 0 -0.120091 -1.965634 -1.733752 36 1 0 -1.752159 -2.572912 -1.399516 37 1 0 -0.343170 -3.381839 -0.694651 38 1 0 -1.067676 1.334294 -1.263731 39 1 0 -2.718108 0.171287 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106236 -0.186499 -3.168900 42 1 0 -3.783539 1.870535 2.347722 43 1 0 3.092352 -1.056909 3.208879 44 1 0 -3.189157 4.403553 -0.905322 45 1 0 5.064212 -0.543985 2.339120 46 1 0 3.253678 -0.528083 -1.558714 47 1 0 7.242966 -0.014526 1.340706 48 1 0 5.450956 0.006095 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687464 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899469 3.419452 6.053756 2.984333 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805594 4.562102 6.340280 2.859918 1.361114 8 N 6.986646 4.557255 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822787 9.619162 11.440494 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620377 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581920 21 C 5.764471 3.431511 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140946 5.030373 5.800723 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174387 6.776324 25 C 6.931906 5.057958 6.174827 4.064917 2.089888 26 C 4.687811 8.733909 12.415671 6.486572 7.792076 27 C 4.985240 8.162211 11.110555 5.013041 7.061829 28 C 6.062721 10.024850 13.530479 7.443851 8.885622 29 C 6.297773 9.529274 12.338069 6.195644 8.250228 30 C 6.763725 10.391630 13.503819 7.325942 9.099164 31 C 8.182439 11.784236 14.765683 8.563772 10.369617 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169924 3.894482 7.417951 2.544573 2.078348 34 H 3.160369 2.315250 6.432912 3.354413 2.058552 35 H 4.442483 4.960945 6.900119 2.520074 5.199010 36 H 4.846371 3.915282 5.432174 3.124238 5.125778 37 H 3.965027 4.651573 7.072137 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016778 41 H 8.319629 5.198076 2.599239 4.766018 5.401294 42 H 5.637916 2.992535 5.760323 4.855219 2.130686 43 H 2.443901 6.818627 11.098987 6.059853 6.589622 44 H 7.884499 6.060822 6.605064 4.668827 3.130900 45 H 4.405046 8.662622 12.625258 6.917921 7.887952 46 H 4.927942 7.580332 10.212277 4.181618 6.528679 47 H 6.755972 10.860324 14.509675 8.450717 9.721875 48 H 7.127422 10.038424 12.483570 6.420985 8.672657 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620514 11.150992 13.294800 0.000000 10 C 3.259542 2.981923 4.402396 10.471726 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134712 11.886404 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254090 12.994160 2.566539 17 C 5.484105 3.630464 4.466747 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863425 4.428345 19 C 6.873089 5.025310 4.696941 14.280696 3.858752 20 C 6.819286 4.602807 4.891211 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734069 3.512920 22 C 2.318871 6.444841 7.936768 7.764972 4.747957 23 C 7.395705 5.194956 4.979764 14.531222 4.325179 24 C 2.452685 6.938163 8.890292 5.399669 5.567448 25 C 6.593928 1.327924 1.355642 12.343101 4.069018 26 C 3.742656 7.995552 9.862961 4.835583 6.807061 27 C 2.837453 6.983320 9.106186 4.835968 5.722196 28 C 4.879075 8.940560 10.899051 3.515383 7.935304 29 C 4.221949 8.043971 10.216546 3.514521 7.022648 30 C 5.079089 8.969864 11.069529 2.592846 8.037529 31 C 6.469238 10.143232 12.273210 1.169490 9.363322 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718745 4.223332 9.656492 2.161814 34 H 4.066578 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014900 2.759747 37 H 3.183572 6.416964 7.837751 10.016563 3.494626 38 H 3.848401 2.036544 4.123304 9.901449 1.933710 39 H 5.242443 3.559113 4.831458 11.546910 2.716139 40 H 7.614853 5.836201 5.196415 15.126031 4.720003 41 H 7.550355 5.200611 5.515586 13.995635 4.713463 42 H 6.480332 3.238616 2.156082 13.286131 3.897750 43 H 3.361928 7.264605 8.658300 7.724210 5.755657 44 H 7.321722 2.102269 2.148518 12.603770 4.910089 45 H 4.100910 8.245145 9.945274 5.638849 7.038431 46 H 2.461048 6.383024 8.545046 5.654548 5.008129 47 H 5.844814 9.812771 11.704398 3.497486 8.886344 48 H 4.853834 8.324294 10.556835 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821143 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155513 21 C 4.798633 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485169 6.150277 4.791929 2.435335 23 C 5.077812 5.074135 2.795742 5.164346 6.528274 24 C 4.932430 5.641406 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687639 8.310161 6.611694 4.721863 27 C 5.227046 6.045788 7.131981 5.283656 4.131765 28 C 7.355670 7.865532 9.434804 7.672025 5.972255 29 C 6.590750 7.325667 8.410755 6.556572 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920764 9.492362 10.793641 8.952379 7.719244 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055640 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131670 3.594002 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718175 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708870 6.203381 5.552243 43 H 4.942717 5.336943 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752526 8.532581 6.954181 4.842847 46 H 4.582163 5.547604 6.332904 4.472201 3.733362 47 H 8.292694 8.715601 10.397210 8.667875 6.866072 48 H 7.060872 7.837429 8.700665 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127121 6.924967 4.114129 4.741281 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386598 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567220 4.128237 7.414606 5.156643 4.759712 26 C 9.123939 9.107439 2.503358 10.490179 10.477686 27 C 8.196525 7.623511 2.482287 9.483032 8.981761 28 C 10.336043 10.121247 3.772444 11.691497 11.500141 29 C 9.523870 8.803098 3.759310 10.793020 10.149141 30 C 10.524804 9.993368 4.270600 11.838380 11.359642 31 C 11.873926 11.218379 5.693944 13.172069 12.572911 32 H 2.772135 3.861112 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199339 4.726887 4.237146 5.201586 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966999 5.334127 4.131389 3.813416 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308064 4.620575 7.161970 3.951120 5.121112 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448553 4.657879 8.147881 5.913414 5.173083 45 H 9.206930 9.459393 2.733616 10.582661 10.810463 46 H 7.470057 6.706894 2.674743 8.704360 8.043634 47 H 11.248067 11.131792 4.647522 12.615405 12.512361 48 H 9.895626 8.926783 4.628929 11.105509 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241946 0.000000 26 C 8.987513 3.009875 11.079729 1.404596 9.261160 27 C 8.382418 3.777857 9.803273 1.404065 8.287744 28 C 10.113048 4.392573 12.197017 2.426397 10.192287 29 C 9.577442 4.954255 11.044864 2.426744 9.312697 30 C 10.389894 5.209895 12.190079 2.806824 10.223378 31 C 11.663675 6.608817 13.463967 4.230180 11.362719 32 H 4.769409 4.220695 4.865210 5.680620 5.927805 33 H 3.261399 3.777075 6.106432 4.772431 3.893303 34 H 2.650050 4.435216 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680926 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187605 40 H 4.581819 8.530249 2.162903 10.014641 5.867475 41 H 5.565293 9.384210 2.144957 9.807370 5.254100 42 H 1.081383 6.873570 4.810226 8.374186 3.149091 43 H 7.545240 1.080707 9.798919 2.938022 8.440644 44 H 3.132581 8.506062 5.763957 8.849561 1.081013 45 H 8.994416 2.702596 11.292866 2.164341 9.474752 46 H 7.864533 4.051346 8.925974 2.148187 7.686430 47 H 10.907911 5.048939 13.172288 3.409713 11.036784 48 H 10.014483 5.899607 11.226343 3.410425 9.560116 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413503 2.413522 1.404911 1.403672 0.000000 31 C 3.714562 3.715086 2.451264 2.450636 1.423356 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747264 5.236944 6.895102 6.474608 7.219553 34 H 6.980634 6.633671 8.245477 7.953393 8.685367 35 H 6.244792 4.596371 7.173097 5.787501 6.985136 36 H 7.692341 6.284748 8.739640 7.524230 8.673954 37 H 6.527716 5.374636 7.590557 6.620334 7.638498 38 H 6.927984 5.495877 7.831754 6.592437 7.692276 39 H 8.742113 7.057001 9.650029 8.146783 9.392431 40 H 11.161098 10.312259 12.409102 11.648396 12.641515 41 H 11.164506 9.507711 12.112984 10.597555 11.862539 42 H 9.276516 8.867809 10.477185 10.116243 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867944 8.764424 10.700657 9.687596 10.624590 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145982 3.399667 47 H 2.146021 3.873875 1.084758 3.410531 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545931 3.311437 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879427 4.030811 2.561922 3.493684 3.465309 39 H 10.550898 4.311899 4.500805 4.652686 3.455696 40 H 14.000615 4.536960 6.138541 4.707788 6.437471 41 H 13.013021 5.810848 6.567360 6.204315 5.485127 42 H 12.187015 4.674183 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584942 5.190092 5.964492 44 H 11.681354 6.870149 4.781387 5.187322 7.118427 45 H 4.579977 6.829743 5.822046 6.887355 6.744358 46 H 4.593724 5.575011 4.866896 6.222506 3.671445 47 H 2.674471 8.946557 7.720721 9.031962 8.214238 48 H 2.673212 8.048980 7.046030 8.555314 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119275 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246512 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269131 4.181272 43 H 6.856009 5.696109 6.559567 8.254975 9.369633 44 H 7.140046 8.291946 3.748265 4.555938 6.652986 45 H 8.034728 6.818868 7.355849 9.205081 11.167746 46 H 5.409720 4.672028 4.714824 6.089713 9.581674 47 H 9.745071 8.545813 8.813012 10.686412 13.296515 48 H 7.740586 6.970204 6.780467 8.170885 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571694 9.171297 2.215356 10.154931 0.000000 46 H 8.520419 8.398574 4.799545 8.139906 4.297837 47 H 13.147962 11.231712 4.669500 11.549599 2.454409 48 H 10.575667 10.629210 6.335631 9.837442 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977634449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000004139 -0.000002050 2 9 -0.000000233 -0.000002975 -0.000002174 3 9 0.000000261 0.000001967 -0.000002452 4 8 0.000000160 0.000001824 0.000000681 5 7 -0.000000426 -0.000001596 0.000003234 6 7 0.000000096 -0.000000218 -0.000001239 7 7 -0.000000063 0.000000091 0.000004383 8 7 -0.000000318 -0.000001727 0.000005141 9 7 0.000000162 0.000003307 0.000002427 10 6 -0.000000016 0.000000038 -0.000000259 11 6 0.000000019 -0.000000479 -0.000002352 12 6 -0.000000239 -0.000001845 0.000001306 13 6 0.000000024 0.000000493 -0.000000728 14 6 0.000000288 0.000001467 -0.000003795 15 6 -0.000000092 -0.000001400 -0.000001793 16 6 -0.000000096 -0.000001011 -0.000001697 17 6 0.000000394 0.000002630 -0.000000536 18 6 -0.000000037 -0.000001521 -0.000000833 19 6 0.000000199 -0.000000526 -0.000002262 20 6 0.000000230 0.000003123 -0.000001195 21 6 -0.000000248 -0.000002616 0.000003380 22 6 -0.000000307 -0.000003662 -0.000001251 23 6 0.000000179 0.000001458 -0.000001737 24 6 -0.000000170 -0.000000509 -0.000000388 25 6 -0.000000347 0.000000188 0.000005496 26 6 -0.000000387 -0.000001790 0.000000367 27 6 0.000000239 0.000001741 0.000000208 28 6 0.000000015 -0.000000757 0.000001139 29 6 -0.000000119 0.000002654 0.000000749 30 6 -0.000000106 0.000001457 0.000001033 31 6 0.000000581 0.000002573 0.000001692 32 1 -0.000000020 -0.000001730 -0.000003206 33 1 -0.000000248 -0.000001986 0.000001967 34 1 -0.000000313 -0.000003368 0.000000476 35 1 0.000000374 0.000002742 -0.000002995 36 1 0.000000360 0.000002100 -0.000004202 37 1 0.000000309 0.000001058 -0.000005293 38 1 0.000000082 0.000001935 0.000002151 39 1 0.000000379 0.000003863 0.000000014 40 1 -0.000000037 -0.000001801 -0.000002927 41 1 0.000000460 0.000004733 -0.000000911 42 1 -0.000000441 -0.000004008 0.000002551 43 1 -0.000000428 -0.000004978 -0.000001073 44 1 -0.000000152 0.000001231 0.000006756 45 1 -0.000000288 -0.000003450 0.000000076 46 1 0.000000317 0.000002678 -0.000000150 47 1 -0.000000118 -0.000001705 0.000001272 48 1 0.000000404 0.000004446 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000052 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00235 0.00310 0.00483 0.00543 Eigenvalues --- 0.00725 0.00989 0.01334 0.01383 0.01540 Eigenvalues --- 0.01642 0.01807 0.01930 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02281 0.02333 Eigenvalues --- 0.02429 0.02469 0.02814 0.02999 0.03904 Eigenvalues --- 0.04644 0.04959 0.05182 0.05466 0.05628 Eigenvalues --- 0.05668 0.05937 0.06070 0.06678 0.06900 Eigenvalues --- 0.07748 0.07937 0.08407 0.09247 0.12723 Eigenvalues --- 0.14409 0.15238 0.15663 0.15984 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16013 0.16020 Eigenvalues --- 0.16027 0.16064 0.16111 0.16383 0.17418 Eigenvalues --- 0.17914 0.19019 0.19626 0.21079 0.21993 Eigenvalues --- 0.22448 0.22842 0.23205 0.23574 0.23873 Eigenvalues --- 0.24115 0.24544 0.24583 0.24894 0.24975 Eigenvalues --- 0.25090 0.25536 0.26009 0.26334 0.27117 Eigenvalues --- 0.27460 0.28510 0.29343 0.30274 0.31632 Eigenvalues --- 0.32220 0.33217 0.33242 0.33742 0.34394 Eigenvalues --- 0.34492 0.34556 0.34682 0.34842 0.35243 Eigenvalues --- 0.35340 0.35388 0.35453 0.35529 0.35625 Eigenvalues --- 0.35655 0.35702 0.35920 0.36011 0.36255 Eigenvalues --- 0.36775 0.41092 0.41629 0.42426 0.42675 Eigenvalues --- 0.42819 0.43408 0.45154 0.45412 0.45901 Eigenvalues --- 0.46529 0.46706 0.47050 0.47355 0.47502 Eigenvalues --- 0.48062 0.48305 0.48682 0.50128 0.51302 Eigenvalues --- 0.52424 0.53097 0.54612 0.55132 0.59116 Eigenvalues --- 0.62355 0.64742 1.22250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.53802181D-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= 1.41543693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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-0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.161210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215343 8 7 0 -3.938274 3.410147 0.846285 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172507 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120091 -1.965631 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242962 -0.014510 1.340708 48 1 0 5.450960 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859920 1.361114 8 N 6.986643 4.557249 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162214 11.110557 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443849 8.885619 29 C 6.297772 9.529276 12.338071 6.195648 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169922 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401297 42 H 5.637911 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589619 44 H 7.884497 6.060817 6.605063 4.668828 3.130901 45 H 4.405046 8.662620 12.625255 6.917916 7.887942 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483573 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466748 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602808 4.891213 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848403 2.036546 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831461 11.546911 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264602 8.658297 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245135 9.945262 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008135 47 H 5.844814 9.812765 11.704391 3.497487 8.886341 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128239 7.414607 5.156640 4.759713 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149143 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620576 7.161969 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173085 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470061 6.706898 2.674743 8.704364 8.043638 47 H 11.248065 11.131789 4.647522 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426398 10.192284 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680928 3.226359 39 H 4.611132 7.203521 3.373345 7.386070 4.187609 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565296 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873566 4.810225 8.374185 3.149091 43 H 7.545236 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849564 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925978 2.148186 7.686447 47 H 10.907904 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226346 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495885 7.831753 6.592444 7.692279 39 H 8.742110 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477181 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764436 10.700654 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561922 3.493684 3.465309 39 H 10.550899 4.311897 4.500805 4.652687 3.455693 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204317 5.485125 42 H 12.187018 4.674180 3.656003 2.544584 6.692941 43 H 6.607764 5.156996 4.584940 5.190087 5.964493 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822036 6.887346 6.744361 46 H 4.593725 5.575010 4.866906 6.222512 3.671440 47 H 2.674472 8.946558 7.720715 9.031955 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254973 9.369632 44 H 7.140047 8.291947 3.748266 4.555942 6.652982 45 H 8.034731 6.818874 7.355843 9.205077 11.167743 46 H 5.409716 4.672019 4.714837 6.089718 9.581677 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970196 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465126 4.165545 9.284428 0.000000 45 H 11.571691 9.171286 2.215357 10.154920 0.000000 46 H 8.520423 8.398583 4.799545 8.139925 4.297837 47 H 13.147960 11.231705 4.669500 11.549593 2.454409 48 H 10.575671 10.629219 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977803337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3371 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2281 95. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000296 -0.000004127 -0.000002059 2 9 -0.000000211 -0.000002993 -0.000002166 3 9 0.000000243 0.000001964 -0.000002456 4 8 0.000000172 0.000001843 0.000000673 5 7 -0.000000504 -0.000001630 0.000003321 6 7 0.000000067 -0.000000249 -0.000001222 7 7 0.000000044 0.000000128 0.000004241 8 7 -0.000000257 -0.000001797 0.000005146 9 7 0.000000223 0.000003306 0.000002397 10 6 -0.000000026 0.000000027 -0.000000266 11 6 0.000000038 -0.000000497 -0.000002353 12 6 -0.000000230 -0.000001852 0.000001264 13 6 0.000000013 0.000000520 -0.000000766 14 6 0.000000282 0.000001476 -0.000003796 15 6 -0.000000083 -0.000001378 -0.000001810 16 6 -0.000000045 -0.000000994 -0.000001657 17 6 0.000000388 0.000002629 -0.000000529 18 6 -0.000000049 -0.000001478 -0.000000836 19 6 0.000000167 -0.000000532 -0.000002268 20 6 0.000000257 0.000003127 -0.000001198 21 6 -0.000000293 -0.000002550 0.000003350 22 6 -0.000000289 -0.000003685 -0.000001240 23 6 0.000000193 0.000001466 -0.000001773 24 6 -0.000000098 -0.000000505 -0.000000335 25 6 -0.000000415 0.000000196 0.000005560 26 6 -0.000000331 -0.000001752 0.000000276 27 6 0.000000255 0.000001725 0.000000222 28 6 -0.000000016 -0.000000750 0.000001068 29 6 0.000000010 0.000002661 0.000000783 30 6 -0.000000021 0.000001464 0.000001034 31 6 0.000000270 0.000002528 0.000001847 32 1 -0.000000025 -0.000001742 -0.000003198 33 1 -0.000000257 -0.000001979 0.000001958 34 1 -0.000000321 -0.000003379 0.000000500 35 1 0.000000369 0.000002740 -0.000002988 36 1 0.000000365 0.000002101 -0.000004203 37 1 0.000000308 0.000001059 -0.000005293 38 1 0.000000091 0.000001938 0.000002163 39 1 0.000000352 0.000003849 0.000000026 40 1 -0.000000052 -0.000001808 -0.000002915 41 1 0.000000465 0.000004730 -0.000000895 42 1 -0.000000450 -0.000003992 0.000002572 43 1 -0.000000410 -0.000004984 -0.000001065 44 1 -0.000000137 0.000001213 0.000006756 45 1 -0.000000288 -0.000003463 0.000000065 46 1 0.000000285 0.000002688 -0.000000171 47 1 -0.000000162 -0.000001717 0.000001230 48 1 0.000000407 0.000004456 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= -6.37D-12 DEPred=-1.16D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00311 0.00483 0.00544 Eigenvalues --- 0.00726 0.00990 0.01333 0.01383 0.01539 Eigenvalues --- 0.01643 0.01807 0.01931 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02282 0.02333 Eigenvalues --- 0.02428 0.02469 0.02815 0.03000 0.03905 Eigenvalues --- 0.04651 0.04959 0.05181 0.05467 0.05628 Eigenvalues --- 0.05668 0.05938 0.06075 0.06679 0.06902 Eigenvalues --- 0.07752 0.07938 0.08408 0.09247 0.12720 Eigenvalues --- 0.14406 0.15224 0.15656 0.15985 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16021 Eigenvalues --- 0.16030 0.16064 0.16111 0.16383 0.17420 Eigenvalues --- 0.17910 0.19017 0.19610 0.21089 0.21995 Eigenvalues --- 0.22447 0.22832 0.23203 0.23576 0.23871 Eigenvalues --- 0.24107 0.24547 0.24583 0.24894 0.24975 Eigenvalues --- 0.25085 0.25537 0.26010 0.26347 0.27131 Eigenvalues --- 0.27459 0.28506 0.29362 0.30275 0.31628 Eigenvalues --- 0.32225 0.33215 0.33239 0.33749 0.34394 Eigenvalues --- 0.34492 0.34556 0.34682 0.34842 0.35247 Eigenvalues --- 0.35340 0.35386 0.35456 0.35529 0.35633 Eigenvalues --- 0.35659 0.35708 0.35920 0.36015 0.36248 Eigenvalues --- 0.36773 0.41076 0.41619 0.42424 0.42631 Eigenvalues --- 0.42840 0.43409 0.45237 0.45399 0.45896 Eigenvalues --- 0.46512 0.46709 0.47049 0.47349 0.47490 Eigenvalues --- 0.48053 0.48321 0.48664 0.50129 0.51429 Eigenvalues --- 0.52459 0.53123 0.54630 0.55137 0.59102 Eigenvalues --- 0.62333 0.64756 1.22261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.31414099D-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= 1.41787816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 -0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87975 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 -0.00000 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0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.584475D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046822 1.719228 3 9 0 -6.947961 -0.992622 -1.521396 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846284 9 7 0 8.794285 0.587414 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034817 0.121720 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399939 2.371779 1.469663 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660591 -0.795969 -1.188475 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138316 -0.426537 1.262541 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369650 -0.127740 0.707303 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030039 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733755 36 1 0 -1.752158 -2.572910 -1.399520 37 1 0 -0.343170 -3.381838 -0.694656 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171287 -2.524768 40 1 0 -5.976004 -1.369981 0.872877 41 1 0 -5.106239 -0.186500 -3.168900 42 1 0 -3.783537 1.870532 2.347725 43 1 0 3.092350 -1.056910 3.208878 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064208 -0.543969 2.339123 46 1 0 3.253682 -0.528097 -1.558716 47 1 0 7.242963 -0.014513 1.340710 48 1 0 5.450961 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944874 7 N 5.805593 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835110 4.799834 2.196684 9 N 9.349212 12.933413 15.822790 9.619166 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116257 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342720 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431507 5.731849 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776324 25 C 6.931905 5.057954 6.174826 4.064918 2.089888 26 C 4.687810 8.733906 12.415670 6.486571 7.792071 27 C 4.985240 8.162212 11.110558 5.013047 7.061835 28 C 6.062721 10.024848 13.530480 7.443851 8.885619 29 C 6.297772 9.529274 12.338072 6.195649 8.250234 30 C 6.763725 10.391630 13.503821 7.325945 9.099166 31 C 8.182439 11.784236 14.765687 8.563776 10.369619 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900120 2.520074 5.199011 36 H 4.846371 3.915285 5.432175 3.124237 5.125779 37 H 3.965027 4.651575 7.072136 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637911 2.992530 5.760323 4.855218 2.130686 43 H 2.443901 6.818624 11.098985 6.059854 6.589620 44 H 7.884498 6.060818 6.605063 4.668828 3.130901 45 H 4.405045 8.662617 12.625256 6.917918 7.887943 46 H 4.927941 7.580335 10.212281 4.181627 6.528690 47 H 6.755972 10.860321 14.509675 8.450717 9.721870 48 H 7.127422 10.038426 12.483575 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117376 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600066 3.841609 21 C 6.177039 2.211264 1.325373 12.734071 3.512919 22 C 2.318871 6.444841 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995548 9.862955 4.835584 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515385 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066575 3.309070 3.924192 11.200954 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831460 11.546914 2.716139 40 H 7.614853 5.836199 5.196411 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995639 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264604 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245137 9.945263 5.638850 7.038428 46 H 2.461048 6.383037 8.545058 5.654549 5.008135 47 H 5.844815 9.812766 11.704392 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641405 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056529 3.427958 5.629171 6.493659 41 H 5.621537 5.718177 3.426278 5.354413 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715595 10.397209 8.667877 6.866073 48 H 7.060873 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924965 4.114127 4.741283 22 C 6.649440 7.239774 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128238 7.414607 5.156640 4.759713 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623515 2.482287 9.483033 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759309 10.793021 10.149145 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218383 5.693945 13.172071 12.572914 32 H 2.772135 3.861110 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347813 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308062 4.620576 7.161967 3.951118 5.121113 43 H 7.562597 8.271626 2.221464 8.915800 9.539926 44 H 5.448551 4.657881 8.147882 5.913412 5.173084 45 H 9.206926 9.459391 2.733616 10.582658 10.810461 46 H 7.470061 6.706900 2.674743 8.704364 8.043640 47 H 11.248065 11.131791 4.647523 12.615404 12.512361 48 H 9.895629 8.926789 4.628929 11.105512 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261156 27 C 8.382423 3.777856 9.803276 1.404065 8.287753 28 C 10.113044 4.392573 12.197017 2.426398 10.192285 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230181 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772429 3.893303 34 H 2.650050 4.435212 5.188767 6.037582 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298594 6.363691 6.447186 37 H 6.865291 4.714222 5.933427 5.295523 7.529824 38 H 3.739955 5.586809 5.063452 5.680928 3.226358 39 H 4.611132 7.203523 3.373346 7.386072 4.187608 40 H 4.581816 8.530247 2.162902 10.014640 5.867472 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873566 4.810225 8.374184 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132581 8.506062 5.763956 8.849564 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474744 46 H 7.864543 4.051345 8.925979 2.148186 7.686444 47 H 10.907904 5.048940 13.172288 3.409714 11.036779 48 H 10.014492 5.899607 11.226347 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236947 6.895098 6.474611 7.219552 34 H 6.980627 6.633671 8.245471 7.953393 8.685364 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590559 6.620331 7.638498 38 H 6.927983 5.495885 7.831755 6.592444 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392434 40 H 11.161096 10.312260 12.409100 11.648397 12.641515 41 H 11.164506 9.507715 12.112986 10.597560 11.862543 42 H 9.276509 8.867812 10.477180 10.116246 10.869274 43 H 2.893368 4.318028 4.226338 5.310343 5.280368 44 H 9.867941 8.764435 10.700656 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159778 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311897 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013025 5.810846 6.567360 6.204317 5.485128 42 H 12.187016 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887345 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671442 47 H 2.674472 8.946558 7.720715 9.031955 8.214240 48 H 2.673213 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300358 42 H 6.157314 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696109 6.559569 8.254975 9.369630 44 H 7.140046 8.291946 3.748266 4.555941 6.652983 45 H 8.034730 6.818874 7.355846 9.205080 11.167742 46 H 5.409717 4.672021 4.714836 6.089720 9.581676 47 H 9.745074 8.545817 8.813010 10.686413 13.296513 48 H 7.740584 6.970198 6.780477 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522588 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571693 9.171286 2.215356 10.154923 0.000000 46 H 8.520426 8.398581 4.799544 8.139922 4.297837 47 H 13.147963 11.231704 4.669500 11.549595 2.454410 48 H 10.575674 10.629216 6.335630 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977877438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1271 576. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 -0.000004138 -0.000002025 2 9 -0.000000199 -0.000003015 -0.000002012 3 9 0.000000277 0.000001964 -0.000002427 4 8 0.000000145 0.000001817 0.000000689 5 7 -0.000000245 -0.000001628 0.000003112 6 7 0.000000029 -0.000000239 -0.000001209 7 7 -0.000000156 0.000000216 0.000004318 8 7 -0.000000312 -0.000001609 0.000005001 9 7 0.000000166 0.000003307 0.000002434 10 6 0.000000008 0.000000036 -0.000000264 11 6 0.000000047 -0.000000483 -0.000002354 12 6 -0.000000220 -0.000001871 0.000001292 13 6 0.000000099 0.000000569 -0.000000930 14 6 0.000000289 0.000001475 -0.000003797 15 6 -0.000000035 -0.000001376 -0.000001871 16 6 0.000000006 -0.000000988 -0.000001668 17 6 0.000000245 0.000002612 -0.000000594 18 6 -0.000000117 -0.000001522 -0.000000869 19 6 0.000000002 -0.000000569 -0.000002265 20 6 0.000000346 0.000003119 -0.000001086 21 6 -0.000000373 -0.000002591 0.000003463 22 6 -0.000000281 -0.000003668 -0.000001223 23 6 0.000000229 0.000001525 -0.000001960 24 6 -0.000000020 -0.000000508 -0.000000124 25 6 -0.000000290 0.000000073 0.000005578 26 6 -0.000000167 -0.000001731 0.000000210 27 6 0.000000116 0.000001723 0.000000162 28 6 -0.000000135 -0.000000777 0.000000930 29 6 0.000000232 0.000002731 0.000000759 30 6 0.000000041 0.000001465 0.000001237 31 6 0.000000263 0.000002501 0.000001811 32 1 -0.000000033 -0.000001746 -0.000003191 33 1 -0.000000251 -0.000001979 0.000001967 34 1 -0.000000328 -0.000003394 0.000000523 35 1 0.000000371 0.000002742 -0.000002989 36 1 0.000000356 0.000002101 -0.000004204 37 1 0.000000307 0.000001060 -0.000005293 38 1 0.000000083 0.000001934 0.000002166 39 1 0.000000342 0.000003841 0.000000063 40 1 -0.000000061 -0.000001816 -0.000002888 41 1 0.000000472 0.000004722 -0.000000855 42 1 -0.000000487 -0.000004057 0.000002652 43 1 -0.000000417 -0.000004979 -0.000001059 44 1 -0.000000147 0.000001205 0.000006779 45 1 -0.000000311 -0.000003451 0.000000040 46 1 0.000000240 0.000002668 -0.000000203 47 1 -0.000000207 -0.000001713 0.000001205 48 1 0.000000384 0.000004443 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000013 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 Trust test= 0.00D+00 RLast= 4.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00235 0.00310 0.00484 0.00544 Eigenvalues --- 0.00726 0.00990 0.01333 0.01383 0.01540 Eigenvalues --- 0.01642 0.01807 0.01931 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02282 0.02333 Eigenvalues --- 0.02428 0.02470 0.02815 0.03000 0.03903 Eigenvalues --- 0.04652 0.04959 0.05182 0.05467 0.05628 Eigenvalues --- 0.05668 0.05939 0.06078 0.06682 0.06903 Eigenvalues --- 0.07756 0.07940 0.08408 0.09247 0.12724 Eigenvalues --- 0.14406 0.15221 0.15654 0.15984 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16021 Eigenvalues --- 0.16030 0.16063 0.16110 0.16383 0.17424 Eigenvalues --- 0.17915 0.19018 0.19623 0.21067 0.21994 Eigenvalues --- 0.22444 0.22830 0.23206 0.23577 0.23872 Eigenvalues --- 0.24106 0.24549 0.24587 0.24893 0.24975 Eigenvalues --- 0.25090 0.25537 0.26012 0.26345 0.27126 Eigenvalues --- 0.27464 0.28506 0.29352 0.30274 0.31630 Eigenvalues --- 0.32225 0.33214 0.33241 0.33749 0.34397 Eigenvalues --- 0.34492 0.34555 0.34683 0.34842 0.35245 Eigenvalues --- 0.35340 0.35384 0.35455 0.35530 0.35637 Eigenvalues --- 0.35656 0.35716 0.35927 0.36021 0.36261 Eigenvalues --- 0.36767 0.41086 0.41629 0.42431 0.42689 Eigenvalues --- 0.42772 0.43403 0.45218 0.45401 0.45897 Eigenvalues --- 0.46482 0.46720 0.47058 0.47318 0.47488 Eigenvalues --- 0.48061 0.48322 0.48644 0.50108 0.51451 Eigenvalues --- 0.52414 0.53139 0.54627 0.55152 0.59116 Eigenvalues --- 0.62321 0.64823 1.22279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.11226242D-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= 1.41248107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.397387D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807810 0.398152 -1.194912 5 7 0 -2.256766 1.996807 0.866902 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030651 2.790691 -0.215343 8 7 0 -3.938274 3.410147 0.846287 9 7 0 8.794285 0.587412 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371778 1.469665 22 6 0 2.418163 -1.093336 2.365033 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172506 26 6 0 5.138316 -0.426531 1.262541 27 6 0 4.131931 -0.414772 -0.932655 28 6 0 6.369649 -0.127736 0.707302 29 6 0 5.358911 -0.115978 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755491 0.336298 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755024 0.369029 2.022854 35 1 0 -0.120090 -1.965630 -1.733755 36 1 0 -1.752158 -2.572909 -1.399521 37 1 0 -0.343170 -3.381837 -0.694657 38 1 0 -1.067678 1.334297 -1.263731 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976005 -1.369980 0.872875 41 1 0 -5.106237 -0.186499 -3.168901 42 1 0 -3.783539 1.870529 2.347726 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905312 45 1 0 5.064206 -0.543960 2.339123 46 1 0 3.253684 -0.528106 -1.558718 47 1 0 7.242961 -0.014504 1.340710 48 1 0 5.450963 0.006068 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123602 4.944875 7 N 5.805592 4.562098 6.340281 2.859920 1.361114 8 N 6.986642 4.557248 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822789 9.619166 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431504 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174389 6.776325 25 C 6.931903 5.057953 6.174826 4.064919 2.089888 26 C 4.687810 8.733906 12.415669 6.486569 7.792069 27 C 4.985240 8.162214 11.110558 5.013049 7.061838 28 C 6.062721 10.024848 13.530479 7.443849 8.885617 29 C 6.297772 9.529276 12.338072 6.195650 8.250238 30 C 6.763725 10.391631 13.503820 7.325945 9.099167 31 C 8.182439 11.784237 14.765686 8.563776 10.369621 32 H 2.792864 2.384938 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520075 5.199011 36 H 4.846372 3.915286 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401297 42 H 5.637910 2.992527 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589619 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662617 12.625254 6.917915 7.887938 46 H 4.927941 7.580337 10.212282 4.181631 6.528696 47 H 6.755972 10.860322 14.509673 8.450714 9.721866 48 H 7.127422 10.038428 12.483575 6.420994 8.672672 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477506 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886406 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566538 17 C 5.484105 3.630466 4.466749 12.256805 2.548544 18 C 1.377974 6.117376 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819287 4.602809 4.891213 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444839 7.936765 7.764973 4.747956 23 C 7.395706 5.194957 4.979763 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995545 9.862953 4.835584 6.807058 27 C 2.837452 6.983333 9.106197 4.835969 5.722201 28 C 4.879075 8.940556 10.899046 3.515385 7.935303 29 C 4.221949 8.043984 10.216557 3.514523 7.022652 30 C 5.079089 8.969869 11.069534 2.592847 8.037530 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924193 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848404 2.036546 4.123305 9.901454 1.933710 39 H 5.242443 3.559117 4.831461 11.546913 2.716139 40 H 7.614854 5.836199 5.196409 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995638 4.713463 42 H 6.480330 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264602 8.658296 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603780 4.910089 45 H 4.100910 8.245131 9.945258 5.638850 7.038425 46 H 2.461048 6.383045 8.545065 5.654549 5.008138 47 H 5.844814 9.812762 11.704388 3.497487 8.886341 48 H 4.853834 8.324314 10.556854 3.495645 7.400312 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687632 8.310158 6.611696 4.721863 27 C 5.227046 6.045793 7.131985 5.283653 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325673 8.410758 6.556568 5.515998 30 C 7.549329 8.154404 9.488154 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426278 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752514 8.532576 6.954185 4.842847 46 H 4.582163 5.547615 6.332911 4.472195 3.733362 47 H 8.292694 8.715593 10.397207 8.667878 6.866073 48 H 7.060873 7.837438 8.700671 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402130 4.127123 6.924966 4.114126 4.741283 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567217 4.128239 7.414607 5.156640 4.759714 26 C 9.123936 9.107436 2.503358 10.490176 10.477684 27 C 8.196528 7.623515 2.482287 9.483034 8.981765 28 C 10.336041 10.121245 3.772444 11.691495 11.500141 29 C 9.523873 8.803102 3.759309 10.793022 10.149145 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873928 11.218382 5.693945 13.172071 12.572914 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952237 4.199341 4.726883 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554296 4.932955 36 H 3.347813 2.966997 5.334128 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308060 4.620576 7.161968 3.951117 5.121112 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173085 45 H 9.206926 9.459388 2.733616 10.582657 10.810458 46 H 7.470062 6.706901 2.674743 8.704365 8.043640 47 H 11.248064 11.131789 4.647523 12.615403 12.512359 48 H 9.895631 8.926790 4.628929 11.105514 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987505 3.009875 11.079727 1.404596 9.261153 27 C 8.382426 3.777856 9.803277 1.404065 8.287758 28 C 10.113043 4.392573 12.197016 2.426398 10.192283 29 C 9.577451 4.954255 11.044867 2.426744 9.312711 30 C 10.389896 5.209895 12.190081 2.806824 10.223383 31 C 11.663679 6.608817 13.463970 4.230181 11.362727 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893302 34 H 2.650051 4.435210 5.188768 6.037582 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373346 7.386071 4.187610 40 H 4.581814 8.530248 2.162902 10.014640 5.867471 41 H 5.565296 9.384209 2.144957 9.807370 5.254104 42 H 1.081383 6.873565 4.810225 8.374185 3.149091 43 H 7.545235 1.080707 9.798918 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849564 1.081013 45 H 8.994401 2.702596 11.292862 2.164341 9.474738 46 H 7.864549 4.051345 8.925980 2.148186 7.686452 47 H 10.907901 5.048940 13.172286 3.409714 11.036775 48 H 10.014498 5.899607 11.226348 3.410425 9.560138 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747256 5.236951 6.895097 6.474614 7.219553 34 H 6.980625 6.633673 8.245470 7.953395 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692343 6.284745 8.739642 7.524227 8.673953 37 H 6.527720 5.374630 7.590560 6.620328 7.638497 38 H 6.927981 5.495888 7.831753 6.592446 7.692280 39 H 8.742111 7.057006 9.650028 8.146787 9.392433 40 H 11.161096 10.312261 12.409100 11.648398 12.641516 41 H 11.164504 9.507715 12.112983 10.597559 11.862541 42 H 9.276508 8.867815 10.477179 10.116250 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867937 8.764440 10.700653 9.687612 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311897 4.500805 4.652688 3.455694 40 H 14.000617 4.536960 6.138541 4.707790 6.437473 41 H 13.013024 5.810846 6.567360 6.204318 5.485126 42 H 12.187018 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190086 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822033 6.887342 6.744361 46 H 4.593725 5.575010 4.866909 6.222513 3.671439 47 H 2.674472 8.946558 7.720712 9.031952 8.214241 48 H 2.673213 8.048979 7.046040 8.555319 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977075 4.550391 5.269132 4.181267 43 H 6.856009 5.696110 6.559567 8.254974 9.369631 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034732 6.818877 7.355841 9.205077 11.167742 46 H 5.409715 4.672016 4.714842 6.089722 9.581678 47 H 9.745074 8.545819 8.813007 10.686410 13.296513 48 H 7.740582 6.970195 6.780482 8.170893 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465127 4.165545 9.284428 0.000000 45 H 11.571690 9.171282 2.215357 10.154916 0.000000 46 H 8.520426 8.398586 4.799544 8.139931 4.297837 47 H 13.147960 11.231702 4.669500 11.549590 2.454409 48 H 10.575674 10.629221 6.335630 9.837467 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977971450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004134 -0.000002057 2 9 -0.000000189 -0.000003023 -0.000002010 3 9 0.000000277 0.000001964 -0.000002427 4 8 0.000000136 0.000001853 0.000000703 5 7 -0.000000262 -0.000001534 0.000002996 6 7 -0.000000008 -0.000000258 -0.000001238 7 7 -0.000000173 0.000000192 0.000004362 8 7 -0.000000399 -0.000001604 0.000005064 9 7 0.000000239 0.000003315 0.000002398 10 6 0.000000014 0.000000041 -0.000000269 11 6 0.000000060 -0.000000492 -0.000002349 12 6 -0.000000226 -0.000001858 0.000001293 13 6 0.000000092 0.000000564 -0.000000905 14 6 0.000000284 0.000001477 -0.000003797 15 6 -0.000000056 -0.000001368 -0.000001842 16 6 -0.000000006 -0.000000978 -0.000001713 17 6 0.000000246 0.000002612 -0.000000589 18 6 -0.000000120 -0.000001506 -0.000000842 19 6 0.000000014 -0.000000568 -0.000002254 20 6 0.000000335 0.000003117 -0.000001083 21 6 -0.000000353 -0.000002655 0.000003529 22 6 -0.000000291 -0.000003679 -0.000001193 23 6 0.000000227 0.000001522 -0.000001955 24 6 -0.000000017 -0.000000506 -0.000000138 25 6 -0.000000144 -0.000000002 0.000005528 26 6 -0.000000088 -0.000001709 0.000000251 27 6 0.000000171 0.000001732 0.000000057 28 6 -0.000000099 -0.000000742 0.000000763 29 6 0.000000366 0.000002734 0.000000855 30 6 0.000000168 0.000001493 0.000001155 31 6 -0.000000102 0.000002431 0.000001975 32 1 -0.000000034 -0.000001747 -0.000003195 33 1 -0.000000273 -0.000001981 0.000001966 34 1 -0.000000333 -0.000003391 0.000000521 35 1 0.000000368 0.000002740 -0.000002988 36 1 0.000000360 0.000002100 -0.000004204 37 1 0.000000307 0.000001060 -0.000005294 38 1 0.000000100 0.000001919 0.000002163 39 1 0.000000343 0.000003838 0.000000064 40 1 -0.000000052 -0.000001815 -0.000002889 41 1 0.000000468 0.000004723 -0.000000862 42 1 -0.000000488 -0.000004033 0.000002642 43 1 -0.000000404 -0.000004982 -0.000001058 44 1 -0.000000164 0.000001222 0.000006770 45 1 -0.000000334 -0.000003470 0.000000063 46 1 0.000000232 0.000002675 -0.000000192 47 1 -0.000000240 -0.000001729 0.000001215 48 1 0.000000343 0.000004440 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000023 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 Trust test= 0.00D+00 RLast= 8.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00311 0.00484 0.00543 Eigenvalues --- 0.00726 0.00990 0.01333 0.01383 0.01539 Eigenvalues --- 0.01643 0.01808 0.01931 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02282 0.02332 Eigenvalues --- 0.02428 0.02470 0.02815 0.03001 0.03904 Eigenvalues --- 0.04659 0.04959 0.05181 0.05468 0.05628 Eigenvalues --- 0.05668 0.05940 0.06083 0.06683 0.06902 Eigenvalues --- 0.07759 0.07941 0.08409 0.09247 0.12723 Eigenvalues --- 0.14406 0.15223 0.15658 0.15984 0.16001 Eigenvalues --- 0.16004 0.16006 0.16007 0.16013 0.16022 Eigenvalues --- 0.16027 0.16062 0.16110 0.16384 0.17427 Eigenvalues --- 0.17909 0.19016 0.19608 0.21076 0.21994 Eigenvalues --- 0.22441 0.22837 0.23208 0.23578 0.23868 Eigenvalues --- 0.24109 0.24545 0.24589 0.24895 0.24976 Eigenvalues --- 0.25097 0.25536 0.26010 0.26339 0.27132 Eigenvalues --- 0.27463 0.28502 0.29361 0.30274 0.31627 Eigenvalues --- 0.32230 0.33207 0.33246 0.33752 0.34398 Eigenvalues --- 0.34492 0.34555 0.34684 0.34841 0.35244 Eigenvalues --- 0.35339 0.35383 0.35454 0.35529 0.35638 Eigenvalues --- 0.35654 0.35719 0.35928 0.36023 0.36278 Eigenvalues --- 0.36765 0.41083 0.41645 0.42434 0.42619 Eigenvalues --- 0.42763 0.43422 0.45193 0.45417 0.45902 Eigenvalues --- 0.46499 0.46723 0.47064 0.47305 0.47491 Eigenvalues --- 0.48064 0.48316 0.48650 0.50083 0.51413 Eigenvalues --- 0.52399 0.53140 0.54608 0.55157 0.59145 Eigenvalues --- 0.62313 0.64824 1.22270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.21345074D-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= 1.41993398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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-0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.899381D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794285 0.587414 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399939 2.371780 1.469663 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171288 -2.524768 40 1 0 -5.976005 -1.369982 0.872876 41 1 0 -5.106238 -0.186500 -3.168900 42 1 0 -3.783538 1.870532 2.347725 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253682 -0.528095 -1.558716 47 1 0 7.242963 -0.014515 1.340709 48 1 0 5.450960 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562099 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822789 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431508 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792072 27 C 4.985240 8.162212 11.110558 5.013046 7.061835 28 C 6.062721 10.024849 13.530480 7.443851 8.885620 29 C 6.297772 9.529275 12.338072 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325945 9.099166 31 C 8.182439 11.784236 14.765686 8.563775 10.369619 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900120 2.520074 5.199011 36 H 4.846371 3.915285 5.432174 3.124237 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637912 2.992531 5.760323 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059854 6.589621 44 H 7.884498 6.060819 6.605063 4.668828 3.130901 45 H 4.405046 8.662618 12.625256 6.917918 7.887945 46 H 4.927942 7.580335 10.212281 4.181626 6.528689 47 H 6.755972 10.860322 14.509675 8.450717 9.721871 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254088 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979764 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837453 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899049 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831460 11.546914 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995639 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264604 8.658298 7.724210 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245138 9.945265 5.638850 7.038428 46 H 2.461048 6.383036 8.545057 5.654548 5.008134 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488154 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741283 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128238 7.414607 5.156641 4.759713 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218382 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726884 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308063 4.620576 7.161968 3.951119 5.121113 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448551 4.657880 8.147882 5.913412 5.173084 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248065 11.131791 4.647522 12.615404 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803276 1.404065 8.287752 28 C 10.113046 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611132 7.203522 3.373345 7.386072 4.187607 40 H 4.581817 8.530248 2.162902 10.014640 5.867473 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873567 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440644 44 H 3.132582 8.506062 5.763957 8.849564 1.081013 45 H 8.994407 2.702596 11.292864 2.164341 9.474745 46 H 7.864542 4.051346 8.925978 2.148186 7.686443 47 H 10.907906 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226347 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474611 7.219553 34 H 6.980629 6.633672 8.245473 7.953393 8.685365 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927984 5.495884 7.831755 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409101 11.648397 12.641516 41 H 11.164506 9.507714 12.112985 10.597559 11.862542 42 H 9.276511 8.867812 10.477181 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204317 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822039 6.887347 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214240 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944866 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977077 4.550392 5.269132 4.181270 43 H 6.856009 5.696109 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748266 4.555940 6.652984 45 H 8.034730 6.818873 7.355846 9.205080 11.167743 46 H 5.409717 4.672022 4.714834 6.089719 9.581676 47 H 9.745073 8.545817 8.813011 10.686412 13.296513 48 H 7.740584 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571693 9.171288 2.215357 10.154925 0.000000 46 H 8.520424 8.398580 4.799545 8.139920 4.297837 47 H 13.147963 11.231706 4.669500 11.549596 2.454409 48 H 10.575673 10.629216 6.335630 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977701970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1331 232. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004138 -0.000002036 2 9 -0.000000196 -0.000003019 -0.000001987 3 9 0.000000288 0.000001966 -0.000002426 4 8 0.000000130 0.000001824 0.000000704 5 7 -0.000000209 -0.000001545 0.000002988 6 7 0.000000029 -0.000000235 -0.000001229 7 7 -0.000000225 0.000000189 0.000004411 8 7 -0.000000390 -0.000001585 0.000005058 9 7 0.000000176 0.000003310 0.000002430 10 6 0.000000025 0.000000047 -0.000000279 11 6 0.000000051 -0.000000481 -0.000002353 12 6 -0.000000221 -0.000001867 0.000001313 13 6 0.000000107 0.000000561 -0.000000907 14 6 0.000000290 0.000001475 -0.000003798 15 6 -0.000000046 -0.000001384 -0.000001845 16 6 -0.000000027 -0.000000981 -0.000001726 17 6 0.000000238 0.000002612 -0.000000601 18 6 -0.000000103 -0.000001525 -0.000000859 19 6 0.000000012 -0.000000569 -0.000002255 20 6 0.000000339 0.000003117 -0.000001079 21 6 -0.000000368 -0.000002643 0.000003511 22 6 -0.000000293 -0.000003666 -0.000001225 23 6 0.000000219 0.000001521 -0.000001953 24 6 -0.000000044 -0.000000509 -0.000000132 25 6 -0.000000157 0.000000022 0.000005502 26 6 -0.000000167 -0.000001736 0.000000257 27 6 0.000000112 0.000001725 0.000000124 28 6 -0.000000131 -0.000000774 0.000000961 29 6 0.000000183 0.000002719 0.000000740 30 6 0.000000061 0.000001472 0.000001224 31 6 0.000000303 0.000002509 0.000001781 32 1 -0.000000034 -0.000001742 -0.000003194 33 1 -0.000000257 -0.000001986 0.000001971 34 1 -0.000000331 -0.000003393 0.000000519 35 1 0.000000370 0.000002741 -0.000002989 36 1 0.000000356 0.000002100 -0.000004202 37 1 0.000000308 0.000001060 -0.000005293 38 1 0.000000087 0.000001921 0.000002165 39 1 0.000000352 0.000003844 0.000000062 40 1 -0.000000050 -0.000001814 -0.000002890 41 1 0.000000469 0.000004723 -0.000000861 42 1 -0.000000482 -0.000004050 0.000002634 43 1 -0.000000419 -0.000004978 -0.000001064 44 1 -0.000000167 0.000001222 0.000006779 45 1 -0.000000320 -0.000003455 0.000000041 46 1 0.000000253 0.000002671 -0.000000190 47 1 -0.000000197 -0.000001716 0.000001223 48 1 0.000000369 0.000004443 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000014 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00310 0.00483 0.00543 Eigenvalues --- 0.00726 0.00990 0.01333 0.01382 0.01539 Eigenvalues --- 0.01642 0.01808 0.01931 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02282 0.02333 Eigenvalues --- 0.02429 0.02470 0.02815 0.03001 0.03903 Eigenvalues --- 0.04659 0.04959 0.05183 0.05468 0.05628 Eigenvalues --- 0.05668 0.05940 0.06088 0.06684 0.06902 Eigenvalues --- 0.07759 0.07943 0.08409 0.09246 0.12725 Eigenvalues --- 0.14406 0.15228 0.15660 0.15984 0.16001 Eigenvalues --- 0.16004 0.16006 0.16007 0.16013 0.16022 Eigenvalues --- 0.16026 0.16062 0.16110 0.16383 0.17428 Eigenvalues --- 0.17917 0.19016 0.19627 0.21063 0.21993 Eigenvalues --- 0.22442 0.22841 0.23210 0.23578 0.23870 Eigenvalues --- 0.24118 0.24546 0.24589 0.24896 0.24975 Eigenvalues --- 0.25100 0.25537 0.26008 0.26340 0.27130 Eigenvalues --- 0.27465 0.28507 0.29348 0.30273 0.31633 Eigenvalues --- 0.32227 0.33207 0.33245 0.33751 0.34399 Eigenvalues --- 0.34492 0.34554 0.34685 0.34841 0.35244 Eigenvalues --- 0.35339 0.35384 0.35453 0.35530 0.35638 Eigenvalues --- 0.35653 0.35717 0.35929 0.36023 0.36275 Eigenvalues --- 0.36765 0.41097 0.41638 0.42439 0.42677 Eigenvalues --- 0.42759 0.43413 0.45191 0.45415 0.45886 Eigenvalues --- 0.46485 0.46721 0.47057 0.47302 0.47492 Eigenvalues --- 0.48065 0.48304 0.48642 0.50081 0.51378 Eigenvalues --- 0.52396 0.53135 0.54604 0.55162 0.59160 Eigenvalues --- 0.62309 0.64841 1.22284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.22164340D-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= 1.41673701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.429390D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938273 3.410148 0.846285 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707302 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905315 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340709 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340281 2.859919 1.361114 8 N 6.986643 4.557249 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800720 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174827 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110557 5.013046 7.061836 28 C 6.062721 10.024849 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338071 6.195649 8.250235 30 C 6.763725 10.391631 13.503820 7.325944 9.099166 31 C 8.182439 11.784237 14.765685 8.563775 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401297 42 H 5.637911 2.992529 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059853 6.589620 44 H 7.884497 6.060818 6.605064 4.668828 3.130901 45 H 4.405046 8.662619 12.625256 6.917917 7.887942 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483573 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994162 2.566538 17 C 5.484105 3.630466 4.466749 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983330 9.106194 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216554 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924193 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242443 3.559116 4.831461 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245136 9.945263 5.638850 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336940 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127123 6.924966 4.114127 4.741283 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128239 7.414607 5.156641 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524805 9.993369 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572913 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554296 4.932954 36 H 3.347812 2.966997 5.334127 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657882 8.147882 5.913412 5.173086 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470061 6.706899 2.674743 8.704364 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577448 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230181 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386071 4.187609 40 H 4.581816 8.530249 2.162902 10.014641 5.867472 41 H 5.565296 9.384209 2.144957 9.807370 5.254104 42 H 1.081383 6.873566 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474743 46 H 7.864545 4.051346 8.925978 2.148186 7.686446 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014494 5.899607 11.226346 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245472 7.953394 8.685366 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495885 7.831754 6.592444 7.692279 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477181 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437473 41 H 13.013023 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887346 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671440 47 H 2.674472 8.946558 7.720715 9.031955 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550392 5.269133 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140047 8.291947 3.748266 4.555942 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167743 46 H 5.409716 4.672019 4.714836 6.089719 9.581677 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465126 4.165545 9.284429 0.000000 45 H 11.571691 9.171287 2.215357 10.154921 0.000000 46 H 8.520423 8.398583 4.799545 8.139924 4.297837 47 H 13.147961 11.231705 4.669500 11.549594 2.454409 48 H 10.575671 10.629218 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977589374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1894. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2333 2251. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000004138 -0.000002045 2 9 -0.000000163 -0.000003047 -0.000001897 3 9 0.000000315 0.000001968 -0.000002409 4 8 0.000000126 0.000001850 0.000000716 5 7 -0.000000101 -0.000001493 0.000002820 6 7 -0.000000022 -0.000000257 -0.000001237 7 7 -0.000000262 0.000000265 0.000004358 8 7 -0.000000429 -0.000001568 0.000005052 9 7 0.000000208 0.000003307 0.000002417 10 6 0.000000065 0.000000050 -0.000000300 11 6 0.000000072 -0.000000497 -0.000002355 12 6 -0.000000213 -0.000001900 0.000001314 13 6 0.000000155 0.000000602 -0.000000961 14 6 0.000000287 0.000001476 -0.000003799 15 6 -0.000000021 -0.000001356 -0.000001852 16 6 -0.000000021 -0.000000973 -0.000001730 17 6 0.000000142 0.000002608 -0.000000670 18 6 -0.000000176 -0.000001520 -0.000000873 19 6 -0.000000076 -0.000000586 -0.000002263 20 6 0.000000381 0.000003111 -0.000001015 21 6 -0.000000514 -0.000002607 0.000003613 22 6 -0.000000288 -0.000003677 -0.000001178 23 6 0.000000235 0.000001549 -0.000002059 24 6 0.000000017 -0.000000511 -0.000000015 25 6 -0.000000013 -0.000000119 0.000005532 26 6 0.000000022 -0.000001689 0.000000219 27 6 0.000000111 0.000001730 0.000000002 28 6 -0.000000168 -0.000000754 0.000000718 29 6 0.000000462 0.000002759 0.000000826 30 6 0.000000200 0.000001489 0.000001272 31 6 -0.000000102 0.000002432 0.000001953 32 1 -0.000000052 -0.000001749 -0.000003183 33 1 -0.000000268 -0.000001979 0.000001967 34 1 -0.000000348 -0.000003406 0.000000551 35 1 0.000000367 0.000002741 -0.000002986 36 1 0.000000354 0.000002100 -0.000004203 37 1 0.000000306 0.000001064 -0.000005291 38 1 0.000000094 0.000001917 0.000002172 39 1 0.000000339 0.000003833 0.000000087 40 1 -0.000000051 -0.000001819 -0.000002872 41 1 0.000000476 0.000004719 -0.000000837 42 1 -0.000000499 -0.000004067 0.000002680 43 1 -0.000000402 -0.000004981 -0.000001052 44 1 -0.000000173 0.000001213 0.000006788 45 1 -0.000000346 -0.000003470 0.000000044 46 1 0.000000210 0.000002672 -0.000000206 47 1 -0.000000268 -0.000001734 0.000001196 48 1 0.000000331 0.000004440 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000040 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 Trust test= 0.00D+00 RLast= 3.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00313 0.00483 0.00541 Eigenvalues --- 0.00725 0.00990 0.01333 0.01382 0.01539 Eigenvalues --- 0.01643 0.01808 0.01931 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02282 0.02333 Eigenvalues --- 0.02429 0.02470 0.02815 0.03002 0.03903 Eigenvalues --- 0.04666 0.04959 0.05181 0.05469 0.05628 Eigenvalues --- 0.05668 0.05941 0.06094 0.06685 0.06901 Eigenvalues --- 0.07760 0.07944 0.08408 0.09246 0.12723 Eigenvalues --- 0.14400 0.15236 0.15662 0.15984 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16022 Eigenvalues --- 0.16025 0.16063 0.16109 0.16383 0.17435 Eigenvalues --- 0.17911 0.19011 0.19611 0.21074 0.21992 Eigenvalues --- 0.22438 0.22843 0.23213 0.23578 0.23866 Eigenvalues --- 0.24122 0.24542 0.24590 0.24897 0.24975 Eigenvalues --- 0.25106 0.25538 0.26006 0.26328 0.27139 Eigenvalues --- 0.27466 0.28510 0.29358 0.30274 0.31624 Eigenvalues --- 0.32229 0.33201 0.33247 0.33760 0.34401 Eigenvalues --- 0.34491 0.34554 0.34685 0.34841 0.35244 Eigenvalues --- 0.35337 0.35384 0.35451 0.35530 0.35636 Eigenvalues --- 0.35650 0.35713 0.35932 0.36023 0.36280 Eigenvalues --- 0.36764 0.41101 0.41651 0.42416 0.42609 Eigenvalues --- 0.42863 0.43419 0.45139 0.45431 0.45883 Eigenvalues --- 0.46484 0.46722 0.47059 0.47301 0.47498 Eigenvalues --- 0.48073 0.48292 0.48664 0.50075 0.51312 Eigenvalues --- 0.52372 0.53121 0.54581 0.55183 0.59186 Eigenvalues --- 0.62319 0.64778 1.22292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.26394885D-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= 1.42759535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -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 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.636912D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590361 2 9 0 -3.561558 -1.046823 1.719229 3 9 0 -6.947960 -0.992624 -1.521397 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996809 0.866897 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030650 2.790689 -0.215349 8 7 0 -3.938272 3.410150 0.846279 9 7 0 8.794283 0.587416 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250460 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970510 15 6 0 0.517353 -1.309153 0.857987 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439401 -0.163295 -1.786866 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371782 1.469660 22 6 0 2.418164 -1.093336 2.365035 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068443 3.618054 -0.172514 26 6 0 5.138319 -0.426547 1.262539 27 6 0 4.131927 -0.414756 -0.932653 28 6 0 6.369652 -0.127750 0.707300 29 6 0 5.358907 -0.115961 -1.500377 30 6 0 6.490981 0.030040 -0.683440 31 6 0 7.755489 0.336302 -1.260646 32 1 0 -1.480910 -1.969989 1.007477 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755028 0.369032 2.022854 35 1 0 -0.120090 -1.965634 -1.733751 36 1 0 -1.752159 -2.572912 -1.399516 37 1 0 -0.343170 -3.381839 -0.694651 38 1 0 -1.067677 1.334294 -1.263731 39 1 0 -2.718109 0.171287 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186500 -3.168900 42 1 0 -3.783539 1.870536 2.347723 43 1 0 3.092352 -1.056908 3.208879 44 1 0 -3.189158 4.403553 -0.905323 45 1 0 5.064213 -0.543989 2.339120 46 1 0 3.253677 -0.528079 -1.558714 47 1 0 7.242967 -0.014530 1.340706 48 1 0 5.450955 0.006098 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899469 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805594 4.562101 6.340280 2.859918 1.361114 8 N 6.986646 4.557254 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822787 9.619163 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581920 21 C 5.764470 3.431511 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140946 5.030373 5.800723 23 C 7.480920 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931906 5.057958 6.174827 4.064917 2.089888 26 C 4.687811 8.733909 12.415671 6.486573 7.792077 27 C 4.985240 8.162211 11.110555 5.013041 7.061828 28 C 6.062721 10.024850 13.530480 7.443852 8.885624 29 C 6.297773 9.529273 12.338069 6.195644 8.250228 30 C 6.763725 10.391630 13.503819 7.325943 9.099165 31 C 8.182439 11.784236 14.765684 8.563773 10.369618 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169924 3.894482 7.417951 2.544573 2.078348 34 H 3.160369 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960945 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016778 41 H 8.319629 5.198076 2.599239 4.766018 5.401295 42 H 5.637915 2.992535 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589623 44 H 7.884499 6.060821 6.605063 4.668827 3.130900 45 H 4.405046 8.662622 12.625259 6.917922 7.887954 46 H 4.927942 7.580331 10.212276 4.181617 6.528678 47 H 6.755972 10.860325 14.509676 8.450719 9.721877 48 H 7.127422 10.038423 12.483570 6.420984 8.672656 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150994 13.294801 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134712 11.886404 1.529507 14 C 2.976527 5.407412 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254090 12.994160 2.566539 17 C 5.484105 3.630463 4.466747 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428345 19 C 6.873089 5.025309 4.696941 14.280697 3.858752 20 C 6.819286 4.602806 4.891212 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734070 3.512920 22 C 2.318871 6.444842 7.936769 7.764973 4.747958 23 C 7.395705 5.194956 4.979764 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399669 5.567448 25 C 6.593928 1.327924 1.355642 12.343103 4.069018 26 C 3.742656 7.995554 9.862962 4.835583 6.807061 27 C 2.837452 6.983320 9.106185 4.835969 5.722196 28 C 4.879075 8.940562 10.899053 3.515384 7.935305 29 C 4.221949 8.043971 10.216545 3.514522 7.022648 30 C 5.079089 8.969866 11.069530 2.592846 8.037529 31 C 6.469239 10.143233 12.273211 1.169490 9.363322 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718745 4.223332 9.656492 2.161814 34 H 4.066578 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014900 2.759747 37 H 3.183572 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901450 1.933710 39 H 5.242443 3.559113 4.831458 11.546911 2.716139 40 H 7.614853 5.836201 5.196415 15.126031 4.720002 41 H 7.550355 5.200611 5.515587 13.995636 4.713463 42 H 6.480332 3.238616 2.156081 13.286132 3.897750 43 H 3.361928 7.264605 8.658300 7.724210 5.755657 44 H 7.321723 2.102269 2.148518 12.603772 4.910089 45 H 4.100910 8.245148 9.945277 5.638849 7.038432 46 H 2.461048 6.383022 8.545044 5.654549 5.008128 47 H 5.844814 9.812774 11.704401 3.497487 8.886345 48 H 4.853834 8.324293 10.556834 3.495645 7.400304 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155514 21 C 4.798633 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485169 6.150277 4.791929 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687640 8.310162 6.611693 4.721863 27 C 5.227046 6.045787 7.131981 5.283656 4.131765 28 C 7.355671 7.865533 9.434805 7.672025 5.972255 29 C 6.590749 7.325667 8.410754 6.556571 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055640 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493660 41 H 5.621538 5.718176 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708871 6.203381 5.552243 43 H 4.942717 5.336943 7.144159 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752527 8.532582 6.954181 4.842847 46 H 4.582163 5.547602 6.332903 4.472202 3.733362 47 H 8.292694 8.715602 10.397211 8.667874 6.866072 48 H 7.060872 7.837428 8.700664 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741282 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128237 7.414607 5.156642 4.759711 26 C 9.123939 9.107440 2.503358 10.490179 10.477687 27 C 8.196525 7.623511 2.482287 9.483031 8.981761 28 C 10.336043 10.121248 3.772444 11.691497 11.500142 29 C 9.523870 8.803098 3.759310 10.793019 10.149141 30 C 10.524804 9.993368 4.270600 11.838380 11.359643 31 C 11.873926 11.218380 5.693944 13.172069 12.572912 32 H 2.772135 3.861112 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952235 4.199339 4.726887 4.237146 5.201586 35 H 4.537992 3.777442 4.084468 5.554295 4.932955 36 H 3.347811 2.966999 5.334127 4.131389 3.813416 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308065 4.620576 7.161970 3.951121 5.121113 43 H 7.562599 8.271627 2.221464 8.915802 9.539926 44 H 5.448552 4.657879 8.147882 5.913413 5.173083 45 H 9.206931 9.459394 2.733616 10.582662 10.810464 46 H 7.470056 6.706893 2.674743 8.704360 8.043633 47 H 11.248067 11.131793 4.647522 12.615406 12.512362 48 H 9.895625 8.926783 4.628929 11.105509 10.232288 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241947 0.000000 26 C 8.987514 3.009875 11.079730 1.404596 9.261162 27 C 8.382417 3.777857 9.803273 1.404065 8.287743 28 C 10.113050 4.392573 12.197017 2.426397 10.192289 29 C 9.577441 4.954255 11.044864 2.426744 9.312697 30 C 10.389894 5.209895 12.190080 2.806824 10.223379 31 C 11.663676 6.608817 13.463968 4.230180 11.362721 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777076 6.106432 4.772431 3.893303 34 H 2.650050 4.435216 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680927 3.226357 39 H 4.611130 7.203523 3.373345 7.386071 4.187605 40 H 4.581819 8.530249 2.162902 10.014640 5.867475 41 H 5.565294 9.384210 2.144957 9.807370 5.254100 42 H 1.081383 6.873570 4.810227 8.374186 3.149091 43 H 7.545240 1.080707 9.798919 2.938022 8.440645 44 H 3.132582 8.506062 5.763956 8.849562 1.081013 45 H 8.994418 2.702597 11.292867 2.164341 9.474756 46 H 7.864532 4.051346 8.925974 2.148186 7.686428 47 H 10.907913 5.048940 13.172289 3.409714 11.036787 48 H 10.014482 5.899607 11.226342 3.410425 9.560115 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747265 5.236943 6.895104 6.474607 7.219553 34 H 6.980634 6.633670 8.245478 7.953392 8.685367 35 H 6.244791 4.596371 7.173096 5.787500 6.985136 36 H 7.692341 6.284748 8.739640 7.524229 8.673953 37 H 6.527715 5.374636 7.590556 6.620334 7.638498 38 H 6.927986 5.495877 7.831756 6.592437 7.692277 39 H 8.742114 7.057001 9.650030 8.146783 9.392431 40 H 11.161098 10.312258 12.409102 11.648396 12.641515 41 H 11.164506 9.507711 12.112985 10.597555 11.862540 42 H 9.276517 8.867808 10.477186 10.116242 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867946 8.764424 10.700659 9.687596 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146021 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879428 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311899 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013022 5.810847 6.567360 6.204315 5.485128 42 H 12.187016 4.674184 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584943 5.190091 5.964492 44 H 11.681356 6.870149 4.781387 5.187322 7.118427 45 H 4.579978 6.829743 5.822048 6.887356 6.744357 46 H 4.593725 5.575011 4.866894 6.222504 3.671445 47 H 2.674471 8.946557 7.720723 9.031963 8.214238 48 H 2.673212 8.048980 7.046028 8.555313 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269132 4.181273 43 H 6.856008 5.696109 6.559568 8.254975 9.369633 44 H 7.140046 8.291946 3.748265 4.555938 6.652985 45 H 8.034728 6.818867 7.355852 9.205083 11.167746 46 H 5.409720 4.672029 4.714822 6.089713 9.581673 47 H 9.745071 8.545812 8.813014 10.686414 13.296516 48 H 7.740586 6.970204 6.780466 8.170885 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465122 4.165545 9.284431 0.000000 45 H 11.571695 9.171298 2.215356 10.154935 0.000000 46 H 8.520419 8.398572 4.799545 8.139904 4.297837 47 H 13.147964 11.231713 4.669500 11.549603 2.454409 48 H 10.575667 10.629208 6.335631 9.837441 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977388739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2645 2159. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004148 -0.000002045 2 9 -0.000000224 -0.000002990 -0.000002097 3 9 0.000000241 0.000001961 -0.000002448 4 8 0.000000134 0.000001812 0.000000699 5 7 -0.000000338 -0.000001593 0.000003179 6 7 0.000000064 -0.000000234 -0.000001217 7 7 -0.000000136 0.000000113 0.000004421 8 7 -0.000000312 -0.000001689 0.000005100 9 7 0.000000223 0.000003322 0.000002403 10 6 -0.000000024 0.000000031 -0.000000267 11 6 0.000000025 -0.000000471 -0.000002346 12 6 -0.000000224 -0.000001870 0.000001314 13 6 0.000000038 0.000000514 -0.000000806 14 6 0.000000285 0.000001475 -0.000003792 15 6 -0.000000086 -0.000001391 -0.000001830 16 6 -0.000000020 -0.000000980 -0.000001765 17 6 0.000000351 0.000002612 -0.000000513 18 6 -0.000000034 -0.000001518 -0.000000860 19 6 0.000000121 -0.000000550 -0.000002230 20 6 0.000000300 0.000003128 -0.000001157 21 6 -0.000000297 -0.000002604 0.000003405 22 6 -0.000000296 -0.000003655 -0.000001254 23 6 0.000000199 0.000001486 -0.000001826 24 6 -0.000000093 -0.000000507 -0.000000251 25 6 -0.000000315 0.000000163 0.000005494 26 6 -0.000000301 -0.000001764 0.000000284 27 6 0.000000176 0.000001729 0.000000202 28 6 -0.000000069 -0.000000761 0.000001035 29 6 0.000000038 0.000002684 0.000000739 30 6 0.000000035 0.000001476 0.000001126 31 6 0.000000316 0.000002510 0.000001790 32 1 -0.000000016 -0.000001730 -0.000003210 33 1 -0.000000251 -0.000001980 0.000001973 34 1 -0.000000317 -0.000003363 0.000000474 35 1 0.000000371 0.000002738 -0.000002994 36 1 0.000000364 0.000002100 -0.000004201 37 1 0.000000310 0.000001055 -0.000005296 38 1 0.000000084 0.000001931 0.000002151 39 1 0.000000366 0.000003856 0.000000033 40 1 -0.000000045 -0.000001807 -0.000002908 41 1 0.000000455 0.000004729 -0.000000899 42 1 -0.000000442 -0.000004026 0.000002565 43 1 -0.000000428 -0.000004978 -0.000001067 44 1 -0.000000157 0.000001224 0.000006769 45 1 -0.000000302 -0.000003450 0.000000056 46 1 0.000000294 0.000002676 -0.000000172 47 1 -0.000000160 -0.000001712 0.000001249 48 1 0.000000382 0.000004444 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000031 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 Trust test= 0.00D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00235 0.00310 0.00483 0.00543 Eigenvalues --- 0.00726 0.00990 0.01333 0.01382 0.01539 Eigenvalues --- 0.01643 0.01808 0.01931 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02282 0.02334 Eigenvalues --- 0.02430 0.02470 0.02814 0.03000 0.03904 Eigenvalues --- 0.04665 0.04959 0.05187 0.05469 0.05628 Eigenvalues --- 0.05668 0.05941 0.06100 0.06687 0.06903 Eigenvalues --- 0.07757 0.07946 0.08410 0.09248 0.12724 Eigenvalues --- 0.14402 0.15237 0.15654 0.15984 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16022 Eigenvalues --- 0.16026 0.16063 0.16108 0.16385 0.17427 Eigenvalues --- 0.17928 0.19014 0.19646 0.21076 0.21992 Eigenvalues --- 0.22445 0.22840 0.23210 0.23578 0.23873 Eigenvalues --- 0.24125 0.24544 0.24588 0.24893 0.24975 Eigenvalues --- 0.25100 0.25538 0.26004 0.26347 0.27129 Eigenvalues --- 0.27468 0.28516 0.29341 0.30271 0.31643 Eigenvalues --- 0.32222 0.33204 0.33247 0.33754 0.34401 Eigenvalues --- 0.34491 0.34554 0.34686 0.34840 0.35243 Eigenvalues --- 0.35338 0.35386 0.35452 0.35530 0.35633 Eigenvalues --- 0.35653 0.35706 0.35928 0.36018 0.36258 Eigenvalues --- 0.36769 0.41104 0.41633 0.42448 0.42722 Eigenvalues --- 0.42768 0.43423 0.45178 0.45424 0.45881 Eigenvalues --- 0.46511 0.46717 0.47053 0.47324 0.47499 Eigenvalues --- 0.48069 0.48286 0.48642 0.50111 0.51327 Eigenvalues --- 0.52431 0.53122 0.54615 0.55158 0.59153 Eigenvalues --- 0.62310 0.64824 1.22281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.40896132D-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= 1.41458611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 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-0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.101870D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561559 -1.046821 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215343 8 7 0 -3.938273 3.410147 0.846286 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172507 26 6 0 5.138316 -0.426534 1.262540 27 6 0 4.131930 -0.414769 -0.932655 28 6 0 6.369650 -0.127738 0.707301 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976006 -1.369979 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870529 2.347725 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064207 -0.543965 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242962 -0.014508 1.340709 48 1 0 5.450961 0.006074 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372412 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342718 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431504 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776324 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792070 27 C 4.985240 8.162214 11.110557 5.013047 7.061836 28 C 6.062721 10.024850 13.530478 7.443849 8.885618 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329190 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766017 5.401297 42 H 5.637911 2.992527 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059852 6.589619 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917916 7.887940 46 H 4.927941 7.580337 10.212280 4.181628 6.528693 47 H 6.755972 10.860323 14.509673 8.450714 9.721868 48 H 7.127422 10.038428 12.483573 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981924 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117376 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444839 7.936765 7.764973 4.747956 23 C 7.395705 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940556 10.899047 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499822 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036546 4.123305 9.901452 1.933710 39 H 5.242442 3.559117 4.831462 11.546911 2.716139 40 H 7.614854 5.836199 5.196409 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995636 4.713463 42 H 6.480330 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264602 8.658296 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245134 9.945261 5.638850 7.038426 46 H 2.461048 6.383041 8.545061 5.654549 5.008135 47 H 5.844814 9.812764 11.704390 3.497487 8.886341 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234650 7.034381 45 H 6.337550 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715594 10.397208 8.667878 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114126 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128240 7.414607 5.156640 4.759714 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623513 2.482287 9.483034 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861110 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554296 4.932954 36 H 3.347812 2.966997 5.334128 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620576 7.161968 3.951117 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173086 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470061 6.706899 2.674743 8.704364 8.043638 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895630 8.926788 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261154 27 C 8.382424 3.777856 9.803275 1.404065 8.287755 28 C 10.113044 4.392573 12.197016 2.426398 10.192284 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389895 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739955 5.586807 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386070 4.187610 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565297 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873566 4.810225 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506060 5.763957 8.849564 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474740 46 H 7.864546 4.051346 8.925978 2.148186 7.686448 47 H 10.907903 5.048940 13.172286 3.409714 11.036777 48 H 10.014495 5.899607 11.226346 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747258 5.236949 6.895098 6.474613 7.219553 34 H 6.980627 6.633673 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527720 5.374631 7.590560 6.620330 7.638498 38 H 6.927981 5.495885 7.831753 6.592444 7.692279 39 H 8.742110 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312261 12.409101 11.648398 12.641516 41 H 11.164503 9.507713 12.112983 10.597557 11.862540 42 H 9.276509 8.867814 10.477180 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764436 10.700654 9.687609 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311897 4.500805 4.652688 3.455693 40 H 14.000617 4.536961 6.138541 4.707790 6.437473 41 H 13.013022 5.810846 6.567361 6.204318 5.485125 42 H 12.187017 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822035 6.887344 6.744361 46 H 4.593725 5.575011 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720713 9.031954 8.214241 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977075 4.550391 5.269133 4.181267 43 H 6.856009 5.696110 6.559567 8.254973 9.369632 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818875 7.355843 9.205077 11.167743 46 H 5.409716 4.672019 4.714838 6.089719 9.581677 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970196 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465127 4.165545 9.284428 0.000000 45 H 11.571690 9.171285 2.215357 10.154919 0.000000 46 H 8.520423 8.398583 4.799545 8.139926 4.297837 47 H 13.147960 11.231704 4.669500 11.549592 2.454409 48 H 10.575671 10.629219 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977913388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 -0.000004126 -0.000002055 2 9 -0.000000215 -0.000002993 -0.000002175 3 9 0.000000204 0.000001957 -0.000002463 4 8 0.000000178 0.000001854 0.000000684 5 7 -0.000000537 -0.000001649 0.000003366 6 7 0.000000057 -0.000000245 -0.000001213 7 7 0.000000085 0.000000113 0.000004222 8 7 -0.000000214 -0.000001836 0.000005146 9 7 0.000000281 0.000003319 0.000002371 10 6 -0.000000061 0.000000014 -0.000000269 11 6 0.000000034 -0.000000494 -0.000002340 12 6 -0.000000227 -0.000001864 0.000001258 13 6 -0.000000033 0.000000514 -0.000000774 14 6 0.000000274 0.000001478 -0.000003797 15 6 -0.000000085 -0.000001381 -0.000001820 16 6 0.000000015 -0.000000970 -0.000001711 17 6 0.000000417 0.000002619 -0.000000462 18 6 -0.000000038 -0.000001474 -0.000000861 19 6 0.000000175 -0.000000542 -0.000002216 20 6 0.000000282 0.000003138 -0.000001215 21 6 -0.000000298 -0.000002526 0.000003329 22 6 -0.000000274 -0.000003683 -0.000001242 23 6 0.000000200 0.000001472 -0.000001790 24 6 -0.000000070 -0.000000505 -0.000000281 25 6 -0.000000481 0.000000229 0.000005583 26 6 -0.000000310 -0.000001743 0.000000255 27 6 0.000000234 0.000001719 0.000000204 28 6 -0.000000042 -0.000000746 0.000000987 29 6 0.000000098 0.000002675 0.000000811 30 6 0.000000096 0.000001487 0.000001028 31 6 0.000000053 0.000002479 0.000001932 32 1 -0.000000017 -0.000001739 -0.000003206 33 1 -0.000000256 -0.000001973 0.000001960 34 1 -0.000000319 -0.000003370 0.000000490 35 1 0.000000368 0.000002737 -0.000002989 36 1 0.000000374 0.000002100 -0.000004201 37 1 0.000000309 0.000001059 -0.000005294 38 1 0.000000098 0.000001937 0.000002158 39 1 0.000000343 0.000003847 0.000000025 40 1 -0.000000057 -0.000001810 -0.000002914 41 1 0.000000453 0.000004729 -0.000000902 42 1 -0.000000436 -0.000003980 0.000002554 43 1 -0.000000408 -0.000004986 -0.000001061 44 1 -0.000000130 0.000001207 0.000006756 45 1 -0.000000298 -0.000003467 0.000000064 46 1 0.000000280 0.000002688 -0.000000175 47 1 -0.000000177 -0.000001722 0.000001232 48 1 0.000000385 0.000004452 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000039 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 Trust test= 0.00D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00310 0.00483 0.00544 Eigenvalues --- 0.00726 0.00990 0.01333 0.01382 0.01538 Eigenvalues --- 0.01644 0.01808 0.01932 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02333 Eigenvalues --- 0.02429 0.02470 0.02815 0.03001 0.03906 Eigenvalues --- 0.04672 0.04960 0.05187 0.05469 0.05628 Eigenvalues --- 0.05668 0.05942 0.06104 0.06686 0.06906 Eigenvalues --- 0.07758 0.07947 0.08411 0.09248 0.12720 Eigenvalues --- 0.14399 0.15223 0.15645 0.15985 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16022 Eigenvalues --- 0.16029 0.16064 0.16108 0.16386 0.17426 Eigenvalues --- 0.17921 0.19012 0.19625 0.21095 0.21995 Eigenvalues --- 0.22446 0.22837 0.23208 0.23582 0.23874 Eigenvalues --- 0.24117 0.24546 0.24588 0.24889 0.24975 Eigenvalues --- 0.25094 0.25534 0.26004 0.26359 0.27146 Eigenvalues --- 0.27467 0.28515 0.29370 0.30272 0.31648 Eigenvalues --- 0.32226 0.33186 0.33256 0.33761 0.34401 Eigenvalues --- 0.34491 0.34553 0.34685 0.34840 0.35246 Eigenvalues --- 0.35336 0.35386 0.35455 0.35529 0.35636 Eigenvalues --- 0.35656 0.35711 0.35926 0.36019 0.36244 Eigenvalues --- 0.36766 0.41080 0.41619 0.42450 0.42664 Eigenvalues --- 0.42767 0.43426 0.45269 0.45419 0.45886 Eigenvalues --- 0.46513 0.46716 0.47053 0.47325 0.47491 Eigenvalues --- 0.48063 0.48310 0.48636 0.50144 0.51462 Eigenvalues --- 0.52501 0.53150 0.54660 0.55162 0.59111 Eigenvalues --- 0.62295 0.64835 1.22251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.35620512D-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= 1.41762975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87975 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 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D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.472243D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590358 2 9 0 -3.561556 -1.046821 1.719228 3 9 0 -6.947961 -0.992623 -1.521394 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196125 7 7 0 -2.030652 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846285 9 7 0 8.794285 0.587414 -1.735570 10 6 0 -1.523848 -0.145813 -0.105968 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428043 0.829452 1.089770 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034817 0.121720 20 6 0 -4.766102 -0.362168 -2.155098 21 6 0 -3.399938 2.371779 1.469664 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660592 -0.795969 -1.188474 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138316 -0.426536 1.262541 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369650 -0.127740 0.707303 29 6 0 5.358911 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683438 31 6 0 7.755491 0.336300 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150033 1.199533 34 1 0 -1.755023 0.369030 2.022853 35 1 0 -0.120090 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399521 37 1 0 -0.343170 -3.381838 -0.694656 38 1 0 -1.067679 1.334296 -1.263733 39 1 0 -2.718111 0.171287 -2.524768 40 1 0 -5.976004 -1.369980 0.872878 41 1 0 -5.106239 -0.186500 -3.168899 42 1 0 -3.783536 1.870532 2.347726 43 1 0 3.092350 -1.056910 3.208878 44 1 0 -3.189161 4.403554 -0.905317 45 1 0 5.064207 -0.543969 2.339123 46 1 0 3.253683 -0.528097 -1.558716 47 1 0 7.242963 -0.014513 1.340711 48 1 0 5.450961 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382398 8.719631 3.123603 4.944874 7 N 5.805593 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557249 5.835111 4.799835 2.196684 9 N 9.349212 12.933413 15.822791 9.619166 11.440496 10 C 3.769826 2.880175 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377915 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371793 4.139917 2.421650 2.835613 14 C 3.988469 4.116257 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617767 3.615003 2.755160 3.620379 18 C 2.543067 6.291450 9.970651 4.342720 5.732533 19 C 6.532888 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431506 5.731849 4.208838 1.345649 22 C 1.710372 6.014671 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679270 11.131279 5.174390 6.776324 25 C 6.931905 5.057953 6.174826 4.064918 2.089888 26 C 4.687810 8.733905 12.415670 6.486572 7.792071 27 C 4.985240 8.162212 11.110559 5.013048 7.061835 28 C 6.062721 10.024847 13.530480 7.443852 8.885619 29 C 6.297772 9.529274 12.338073 6.195650 8.250234 30 C 6.763725 10.391629 13.503821 7.325946 9.099166 31 C 8.182439 11.784236 14.765687 8.563776 10.369619 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169925 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058551 35 H 4.442483 4.960947 6.900121 2.520075 5.199011 36 H 4.846371 3.915286 5.432175 3.124237 5.125779 37 H 3.965027 4.651575 7.072136 3.841154 5.918626 38 H 5.097771 4.559298 6.329191 0.973979 2.528329 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953922 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401297 42 H 5.637910 2.992530 5.760324 4.855219 2.130685 43 H 2.443901 6.818623 11.098984 6.059854 6.589620 44 H 7.884498 6.060817 6.605063 4.668828 3.130901 45 H 4.405045 8.662616 12.625255 6.917918 7.887942 46 H 4.927942 7.580335 10.212282 4.181628 6.528690 47 H 6.755972 10.860320 14.509675 8.450717 9.721869 48 H 7.127422 10.038426 12.483576 6.420992 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134711 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548836 4.139089 4.254087 12.994161 2.566538 17 C 5.484106 3.630465 4.466749 12.256806 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428346 19 C 6.873089 5.025308 4.696939 14.280698 3.858751 20 C 6.819287 4.602808 4.891213 13.600067 3.841609 21 C 6.177039 2.211264 1.325373 12.734071 3.512919 22 C 2.318871 6.444841 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979764 14.531226 4.325179 24 C 2.452685 6.938165 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995549 9.862955 4.835584 6.807059 27 C 2.837453 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940558 10.899048 3.515384 7.935304 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079089 8.969869 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112231 2.718744 4.223332 9.656491 2.161814 34 H 4.066574 3.309070 3.924192 11.200953 2.202359 35 H 2.752061 5.345877 7.080546 9.272762 2.816375 36 H 4.023631 5.499820 6.754237 11.014901 2.759747 37 H 3.183572 6.416964 7.837750 10.016563 3.494626 38 H 3.848404 2.036545 4.123305 9.901454 1.933710 39 H 5.242445 3.559116 4.831461 11.546915 2.716139 40 H 7.614853 5.836199 5.196411 15.126032 4.720002 41 H 7.550357 5.200613 5.515589 13.995641 4.713463 42 H 6.480329 3.238616 2.156081 13.286131 3.897749 43 H 3.361928 7.264605 8.658297 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245137 9.945263 5.638850 7.038428 46 H 2.461048 6.383038 8.545058 5.654548 5.008135 47 H 5.844814 9.812767 11.704391 3.497487 8.886342 48 H 4.853834 8.324308 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410045 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641405 7.049971 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687633 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131984 5.283654 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590749 7.325670 8.410758 6.556570 5.515998 30 C 7.549329 8.154403 9.488154 7.656207 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056529 3.427958 5.629172 6.493659 41 H 5.621537 5.718177 3.426278 5.354413 7.007205 42 H 4.941369 2.866120 3.708870 6.203380 5.552241 43 H 4.942717 5.336941 7.144157 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034381 45 H 6.337549 6.752517 8.532578 6.954184 4.842847 46 H 4.582164 5.547610 6.332910 4.472198 3.733362 47 H 8.292694 8.715595 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700670 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402132 4.127123 6.924965 4.114127 4.741284 22 C 6.649439 7.239773 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287644 9.147624 25 C 4.567217 4.128239 7.414608 5.156640 4.759713 26 C 9.123936 9.107438 2.503358 10.490176 10.477686 27 C 8.196527 7.623515 2.482287 9.483034 8.981766 28 C 10.336041 10.121248 3.772444 11.691496 11.500143 29 C 9.523872 8.803103 3.759309 10.793022 10.149146 30 C 10.524804 9.993371 4.270600 11.838381 11.359646 31 C 11.873927 11.218383 5.693944 13.172071 12.572915 32 H 2.772135 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726882 4.237147 5.201588 35 H 4.537994 3.777443 4.084469 5.554297 4.932956 36 H 3.347813 2.966997 5.334128 4.131391 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308062 4.620577 7.161967 3.951119 5.121114 43 H 7.562596 8.271626 2.221464 8.915799 9.539925 44 H 5.448550 4.657881 8.147883 5.913411 5.173085 45 H 9.206926 9.459391 2.733616 10.582657 10.810461 46 H 7.470061 6.706901 2.674743 8.704364 8.043641 47 H 11.248064 11.131792 4.647522 12.615403 12.512361 48 H 9.895630 8.926790 4.628929 11.105513 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803277 1.404065 8.287754 28 C 10.113044 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044868 2.426744 9.312707 30 C 10.389894 5.209895 12.190082 2.806824 10.223383 31 C 11.663677 6.608817 13.463971 4.230180 11.362726 32 H 4.769408 4.220694 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772429 3.893302 34 H 2.650050 4.435210 5.188768 6.037580 4.135317 35 H 6.311294 4.899356 5.688814 4.866764 6.504447 36 H 5.949567 5.809697 4.298594 6.363691 6.447186 37 H 6.865291 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586809 5.063452 5.680929 3.226359 39 H 4.611133 7.203523 3.373346 7.386073 4.187609 40 H 4.581816 8.530246 2.162902 10.014639 5.867472 41 H 5.565296 9.384210 2.144957 9.807372 5.254103 42 H 1.081383 6.873565 4.810226 8.374183 3.149091 43 H 7.545236 1.080707 9.798917 2.938022 8.440644 44 H 3.132581 8.506062 5.763956 8.849565 1.081013 45 H 8.994404 2.702596 11.292863 2.164341 9.474744 46 H 7.864543 4.051345 8.925980 2.148186 7.686445 47 H 10.907904 5.048939 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226349 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236947 6.895098 6.474610 7.219552 34 H 6.980626 6.633670 8.245470 7.953392 8.685363 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527719 5.374632 7.590559 6.620331 7.638498 38 H 6.927984 5.495886 7.831755 6.592445 7.692280 39 H 8.742114 7.057007 9.650031 8.146789 9.392435 40 H 11.161095 10.312260 12.409100 11.648398 12.641515 41 H 11.164506 9.507716 12.112986 10.597561 11.862544 42 H 9.276508 8.867811 10.477178 10.116246 10.869273 43 H 2.893368 4.318028 4.226338 5.310343 5.280368 44 H 9.867941 8.764436 10.700657 9.687608 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159778 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061426 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550904 4.311897 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437474 41 H 13.013026 5.810846 6.567360 6.204317 5.485128 42 H 12.187015 4.674181 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584942 5.190086 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887344 6.744360 46 H 4.593724 5.575011 4.866902 6.222509 3.671442 47 H 2.674472 8.946557 7.720714 9.031953 8.214240 48 H 2.673212 8.048979 7.046034 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119272 4.649123 2.380489 0.000000 40 H 4.944867 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717251 2.499215 4.300358 42 H 6.157315 6.977077 4.550392 5.269133 4.181269 43 H 6.856009 5.696109 6.559569 8.254975 9.369629 44 H 7.140046 8.291946 3.748266 4.555941 6.652982 45 H 8.034730 6.818874 7.355846 9.205080 11.167741 46 H 5.409717 4.672021 4.714836 6.089722 9.581677 47 H 9.745074 8.545818 8.813011 10.686413 13.296512 48 H 7.740584 6.970198 6.780478 8.170894 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522587 0.000000 44 H 5.465125 4.165545 9.284431 0.000000 45 H 11.571693 9.171284 2.215356 10.154924 0.000000 46 H 8.520427 8.398581 4.799544 8.139923 4.297837 47 H 13.147964 11.231703 4.669500 11.549596 2.454409 48 H 10.575675 10.629216 6.335630 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978187252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1146. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 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 -0.000000283 -0.000004130 -0.000002044 2 9 -0.000000178 -0.000003037 -0.000001908 3 9 0.000000337 0.000001972 -0.000002407 4 8 0.000000127 0.000001831 0.000000691 5 7 -0.000000121 -0.000001492 0.000002851 6 7 0.000000005 -0.000000241 -0.000001249 7 7 -0.000000304 0.000000230 0.000004430 8 7 -0.000000486 -0.000001485 0.000005030 9 7 0.000000112 0.000003295 0.000002461 10 6 0.000000069 0.000000064 -0.000000269 11 6 0.000000068 -0.000000489 -0.000002366 12 6 -0.000000226 -0.000001842 0.000001321 13 6 0.000000178 0.000000590 -0.000000984 14 6 0.000000296 0.000001473 -0.000003800 15 6 -0.000000027 -0.000001375 -0.000001845 16 6 -0.000000056 -0.000001000 -0.000001668 17 6 0.000000158 0.000002615 -0.000000683 18 6 -0.000000151 -0.000001531 -0.000000832 19 6 -0.000000079 -0.000000576 -0.000002310 20 6 0.000000343 0.000003103 -0.000001022 21 6 -0.000000367 -0.000002711 0.000003578 22 6 -0.000000301 -0.000003678 -0.000001191 23 6 0.000000247 0.000001545 -0.000002021 24 6 -0.000000021 -0.000000510 -0.000000091 25 6 -0.000000008 -0.000000073 0.000005481 26 6 -0.000000100 -0.000001722 0.000000239 27 6 0.000000093 0.000001726 0.000000094 28 6 -0.000000157 -0.000000787 0.000000966 29 6 0.000000222 0.000002734 0.000000725 30 6 0.000000016 0.000001457 0.000001287 31 6 0.000000407 0.000002535 0.000001733 32 1 -0.000000047 -0.000001752 -0.000003181 33 1 -0.000000270 -0.000001998 0.000001967 34 1 -0.000000335 -0.000003416 0.000000552 35 1 0.000000371 0.000002745 -0.000002988 36 1 0.000000346 0.000002101 -0.000004206 37 1 0.000000306 0.000001062 -0.000005292 38 1 0.000000088 0.000001909 0.000002171 39 1 0.000000344 0.000003838 0.000000078 40 1 -0.000000051 -0.000001817 -0.000002879 41 1 0.000000484 0.000004718 -0.000000830 42 1 -0.000000526 -0.000004078 0.000002707 43 1 -0.000000419 -0.000004978 -0.000001067 44 1 -0.000000178 0.000001233 0.000006777 45 1 -0.000000320 -0.000003453 0.000000036 46 1 0.000000228 0.000002666 -0.000000205 47 1 -0.000000210 -0.000001713 0.000001200 48 1 0.000000380 0.000004443 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000033 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 Trust test= 0.00D+00 RLast= 5.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00310 0.00483 0.00543 Eigenvalues --- 0.00726 0.00990 0.01333 0.01381 0.01539 Eigenvalues --- 0.01643 0.01808 0.01932 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02333 Eigenvalues --- 0.02429 0.02470 0.02816 0.03003 0.03903 Eigenvalues --- 0.04673 0.04960 0.05185 0.05470 0.05628 Eigenvalues --- 0.05668 0.05942 0.06107 0.06690 0.06904 Eigenvalues --- 0.07763 0.07948 0.08409 0.09245 0.12725 Eigenvalues --- 0.14397 0.15224 0.15654 0.15984 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16022 Eigenvalues --- 0.16028 0.16063 0.16109 0.16385 0.17437 Eigenvalues --- 0.17923 0.19013 0.19634 0.21065 0.21993 Eigenvalues --- 0.22439 0.22837 0.23211 0.23582 0.23870 Eigenvalues --- 0.24123 0.24545 0.24593 0.24898 0.24975 Eigenvalues --- 0.25101 0.25538 0.26006 0.26346 0.27140 Eigenvalues --- 0.27474 0.28518 0.29358 0.30271 0.31641 Eigenvalues --- 0.32227 0.33182 0.33250 0.33761 0.34403 Eigenvalues --- 0.34492 0.34553 0.34689 0.34839 0.35249 Eigenvalues --- 0.35337 0.35385 0.35454 0.35530 0.35639 Eigenvalues --- 0.35653 0.35718 0.35933 0.36028 0.36269 Eigenvalues --- 0.36759 0.41110 0.41635 0.42447 0.42731 Eigenvalues --- 0.42818 0.43423 0.45231 0.45419 0.45869 Eigenvalues --- 0.46472 0.46721 0.47053 0.47295 0.47490 Eigenvalues --- 0.48075 0.48297 0.48622 0.50104 0.51410 Eigenvalues --- 0.52412 0.53140 0.54621 0.55173 0.59182 Eigenvalues --- 0.62288 0.64874 1.22305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.82210901D-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= 1.41634010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.734476D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410148 0.846285 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340708 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340281 2.859919 1.361114 8 N 6.986643 4.557249 5.835112 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110557 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338070 6.195648 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099167 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432173 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401297 42 H 5.637912 2.992529 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605064 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917916 7.887943 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483573 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994162 2.566538 17 C 5.484105 3.630466 4.466749 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940558 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514523 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242443 3.559116 4.831461 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245136 9.945263 5.638850 7.038427 46 H 2.461048 6.383039 8.545060 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127123 6.924966 4.114127 4.741284 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128240 7.414607 5.156641 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726885 4.237148 5.201589 35 H 4.537993 3.777441 4.084468 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620576 7.161969 3.951118 5.121114 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657882 8.147882 5.913412 5.173086 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663679 6.608817 13.463969 4.230181 11.362726 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386070 4.187609 40 H 4.581816 8.530249 2.162902 10.014641 5.867472 41 H 5.565297 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873567 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474743 46 H 7.864545 4.051346 8.925978 2.148186 7.686446 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226346 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245473 7.953394 8.685366 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495885 7.831753 6.592444 7.692279 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276511 8.867814 10.477181 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536961 6.138541 4.707790 6.437472 41 H 13.013022 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887346 6.744360 46 H 4.593725 5.575010 4.866905 6.222511 3.671440 47 H 2.674472 8.946558 7.720715 9.031956 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550392 5.269133 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140047 8.291947 3.748266 4.555942 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167744 46 H 5.409716 4.672019 4.714836 6.089718 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171287 2.215357 10.154921 0.000000 46 H 8.520423 8.398583 4.799545 8.139924 4.297837 47 H 13.147960 11.231706 4.669500 11.549594 2.454409 48 H 10.575671 10.629218 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977458086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2407 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2815 2622. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000335 -0.000004153 -0.000002007 2 9 -0.000000175 -0.000003039 -0.000001936 3 9 0.000000305 0.000001967 -0.000002414 4 8 0.000000139 0.000001818 0.000000717 5 7 -0.000000086 -0.000001638 0.000002976 6 7 -0.000000022 -0.000000260 -0.000001186 7 7 -0.000000209 0.000000322 0.000004248 8 7 -0.000000270 -0.000001621 0.000004960 9 7 0.000000235 0.000003315 0.000002406 10 6 0.000000063 0.000000034 -0.000000296 11 6 0.000000069 -0.000000495 -0.000002348 12 6 -0.000000188 -0.000001941 0.000001278 13 6 0.000000140 0.000000602 -0.000000921 14 6 0.000000290 0.000001479 -0.000003795 15 6 0.000000018 -0.000001343 -0.000001909 16 6 -0.000000022 -0.000000977 -0.000001711 17 6 0.000000143 0.000002611 -0.000000680 18 6 -0.000000216 -0.000001529 -0.000000935 19 6 -0.000000037 -0.000000582 -0.000002241 20 6 0.000000380 0.000003113 -0.000001030 21 6 -0.000000611 -0.000002469 0.000003567 22 6 -0.000000265 -0.000003663 -0.000001181 23 6 0.000000219 0.000001544 -0.000002051 24 6 0.000000012 -0.000000512 -0.000000019 25 6 -0.000000219 -0.000000054 0.000005646 26 6 0.000000062 -0.000001682 0.000000222 27 6 0.000000137 0.000001740 -0.000000034 28 6 -0.000000137 -0.000000731 0.000000525 29 6 0.000000611 0.000002780 0.000000934 30 6 0.000000262 0.000001504 0.000001238 31 6 -0.000000357 0.000002368 0.000002069 32 1 -0.000000053 -0.000001748 -0.000003185 33 1 -0.000000249 -0.000001962 0.000001970 34 1 -0.000000357 -0.000003402 0.000000549 35 1 0.000000367 0.000002741 -0.000002985 36 1 0.000000351 0.000002099 -0.000004204 37 1 0.000000306 0.000001063 -0.000005292 38 1 0.000000080 0.000001948 0.000002176 39 1 0.000000350 0.000003836 0.000000081 40 1 -0.000000051 -0.000001817 -0.000002875 41 1 0.000000473 0.000004719 -0.000000841 42 1 -0.000000474 -0.000004072 0.000002659 43 1 -0.000000390 -0.000004979 -0.000001034 44 1 -0.000000148 0.000001176 0.000006806 45 1 -0.000000359 -0.000003472 0.000000066 46 1 0.000000204 0.000002668 -0.000000200 47 1 -0.000000294 -0.000001737 0.000001206 48 1 0.000000308 0.000004431 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006806 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000055 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 Trust test= 0.00D+00 RLast= 4.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00312 0.00483 0.00542 Eigenvalues --- 0.00725 0.00990 0.01333 0.01381 0.01538 Eigenvalues --- 0.01644 0.01808 0.01932 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02333 Eigenvalues --- 0.02429 0.02470 0.02815 0.03002 0.03903 Eigenvalues --- 0.04679 0.04959 0.05184 0.05470 0.05628 Eigenvalues --- 0.05668 0.05943 0.06113 0.06689 0.06904 Eigenvalues --- 0.07767 0.07950 0.08407 0.09248 0.12724 Eigenvalues --- 0.14389 0.15231 0.15654 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16026 0.16064 0.16107 0.16385 0.17445 Eigenvalues --- 0.17922 0.19013 0.19629 0.21086 0.21993 Eigenvalues --- 0.22437 0.22845 0.23215 0.23580 0.23871 Eigenvalues --- 0.24124 0.24543 0.24594 0.24892 0.24975 Eigenvalues --- 0.25105 0.25539 0.26005 0.26334 0.27146 Eigenvalues --- 0.27477 0.28520 0.29368 0.30273 0.31634 Eigenvalues --- 0.32231 0.33181 0.33256 0.33770 0.34407 Eigenvalues --- 0.34492 0.34553 0.34687 0.34839 0.35248 Eigenvalues --- 0.35335 0.35384 0.35452 0.35530 0.35638 Eigenvalues --- 0.35653 0.35717 0.35938 0.36026 0.36271 Eigenvalues --- 0.36762 0.41108 0.41665 0.42412 0.42579 Eigenvalues --- 0.42919 0.43428 0.45149 0.45447 0.45886 Eigenvalues --- 0.46478 0.46726 0.47061 0.47291 0.47507 Eigenvalues --- 0.48090 0.48296 0.48655 0.50098 0.51390 Eigenvalues --- 0.52408 0.53140 0.54597 0.55188 0.59169 Eigenvalues --- 0.62306 0.64849 1.22310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.75312109D-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= 1.42404541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 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-0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.164554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590360 2 9 0 -3.561557 -1.046823 1.719229 3 9 0 -6.947960 -0.992621 -1.521396 4 8 0 -0.807809 0.398149 -1.194913 5 7 0 -2.256765 1.996808 0.866898 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030649 2.790689 -0.215348 8 7 0 -3.938271 3.410149 0.846280 9 7 0 8.794282 0.587418 -1.735571 10 6 0 -1.523847 -0.145815 -0.105966 11 6 0 -0.842236 -1.501018 0.250459 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970511 15 6 0 0.517353 -1.309155 0.857986 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034817 0.121720 20 6 0 -4.766101 -0.362167 -2.155098 21 6 0 -3.399938 2.371781 1.469661 22 6 0 2.418164 -1.093338 2.365034 23 6 0 -5.660591 -0.795968 -1.188475 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068442 3.618054 -0.172513 26 6 0 5.138318 -0.426542 1.262540 27 6 0 4.131927 -0.414760 -0.932654 28 6 0 6.369651 -0.127745 0.707301 29 6 0 5.358908 -0.115965 -1.500378 30 6 0 6.490980 0.030041 -0.683439 31 6 0 7.755488 0.336303 -1.260645 32 1 0 -1.480910 -1.969990 1.007476 33 1 0 -0.388115 1.150031 1.199535 34 1 0 -1.755026 0.369031 2.022854 35 1 0 -0.120090 -1.965634 -1.733752 36 1 0 -1.752159 -2.572912 -1.399518 37 1 0 -0.343171 -3.381840 -0.694652 38 1 0 -1.067677 1.334294 -1.263732 39 1 0 -2.718109 0.171287 -2.524767 40 1 0 -5.976005 -1.369981 0.872876 41 1 0 -5.106238 -0.186499 -3.168899 42 1 0 -3.783537 1.870535 2.347723 43 1 0 3.092351 -1.056910 3.208879 44 1 0 -3.189157 4.403553 -0.905322 45 1 0 5.064210 -0.543981 2.339121 46 1 0 3.253679 -0.528086 -1.558715 47 1 0 7.242964 -0.014522 1.340707 48 1 0 5.450957 0.006092 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497808 4.261842 6.304149 0.000000 5 N 4.899468 3.419451 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944873 7 N 5.805594 4.562101 6.340280 2.859918 1.361114 8 N 6.986646 4.557253 5.835110 4.799834 2.196684 9 N 9.349212 12.933412 15.822787 9.619163 11.440492 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988469 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342718 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581920 21 C 5.764470 3.431510 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131278 5.174387 6.776323 25 C 6.931906 5.057957 6.174826 4.064917 2.089888 26 C 4.687811 8.733908 12.415670 6.486571 7.792073 27 C 4.985240 8.162211 11.110556 5.013042 7.061829 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297773 9.529274 12.338070 6.195645 8.250228 30 C 6.763725 10.391629 13.503819 7.325942 9.099163 31 C 8.182439 11.784235 14.765684 8.563772 10.369615 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169924 3.894482 7.417951 2.544573 2.078348 34 H 3.160368 2.315250 6.432913 3.354413 2.058552 35 H 4.442483 4.960946 6.900120 2.520075 5.199010 36 H 4.846371 3.915284 5.432175 3.124238 5.125778 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198076 2.599239 4.766018 5.401295 42 H 5.637915 2.992534 5.760323 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884499 6.060821 6.605062 4.668827 3.130900 45 H 4.405046 8.662620 12.625257 6.917920 7.887948 46 H 4.927942 7.580333 10.212278 4.181620 6.528681 47 H 6.755972 10.860323 14.509675 8.450717 9.721872 48 H 7.127422 10.038424 12.483571 6.420986 8.672658 6 7 8 9 10 6 N 0.000000 7 N 5.282352 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620514 11.150992 13.294799 0.000000 10 C 3.259542 2.981923 4.402396 10.471726 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661305 2.431650 3.608397 10.608350 1.545997 13 C 4.680498 3.328903 4.134711 11.886404 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254089 12.994160 2.566539 17 C 5.484105 3.630464 4.466747 12.256803 2.548544 18 C 1.377974 6.117375 7.906020 6.863425 4.428345 19 C 6.873089 5.025309 4.696940 14.280696 3.858752 20 C 6.819287 4.602807 4.891211 13.600063 3.841609 21 C 6.177039 2.211265 1.325373 12.734067 3.512920 22 C 2.318871 6.444841 7.936767 7.764972 4.747957 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938162 8.890291 5.399669 5.567447 25 C 6.593927 1.327924 1.355642 12.343100 4.069018 26 C 3.742656 7.995550 9.862958 4.835583 6.807060 27 C 2.837453 6.983321 9.106186 4.835968 5.722196 28 C 4.879075 8.940558 10.899049 3.515383 7.935304 29 C 4.221949 8.043972 10.216546 3.514522 7.022648 30 C 5.079089 8.969864 11.069528 2.592846 8.037528 31 C 6.469238 10.143231 12.273209 1.169490 9.363321 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112231 2.718744 4.223332 9.656490 2.161814 34 H 4.066577 3.309070 3.924193 11.200954 2.202359 35 H 2.752061 5.345876 7.080545 9.272762 2.816374 36 H 4.023632 5.499820 6.754236 11.014901 2.759747 37 H 3.183572 6.416964 7.837751 10.016565 3.494626 38 H 3.848402 2.036544 4.123304 9.901449 1.933710 39 H 5.242443 3.559113 4.831458 11.546911 2.716139 40 H 7.614853 5.836201 5.196413 15.126030 4.720002 41 H 7.550355 5.200611 5.515586 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286129 3.897750 43 H 3.361928 7.264604 8.658299 7.724210 5.755656 44 H 7.321722 2.102269 2.148518 12.603769 4.910088 45 H 4.100910 8.245142 9.945270 5.638849 7.038430 46 H 2.461048 6.383026 8.545047 5.654548 5.008130 47 H 5.844814 9.812768 11.704395 3.497486 8.886343 48 H 4.853835 8.324296 10.556836 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932430 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045787 7.131981 5.283656 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590750 7.325667 8.410755 6.556572 5.515998 30 C 7.549329 8.154402 9.488152 7.656207 6.312976 31 C 8.920764 9.492361 10.793641 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621538 5.718176 3.426277 5.354414 7.007206 42 H 4.941371 2.866121 3.708870 6.203381 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752523 8.532580 6.954182 4.842847 46 H 4.582163 5.547604 6.332905 4.472201 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866072 48 H 7.060873 7.837429 8.700666 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127121 6.924966 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128237 7.414606 5.156641 4.759711 26 C 9.123938 9.107439 2.503358 10.490178 10.477686 27 C 8.196525 7.623512 2.482287 9.483032 8.981762 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523870 8.803099 3.759310 10.793020 10.149142 30 C 10.524803 9.993368 4.270600 11.838380 11.359643 31 C 11.873926 11.218380 5.693944 13.172069 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952235 4.199340 4.726885 4.237146 5.201587 35 H 4.537993 3.777443 4.084468 5.554296 4.932956 36 H 3.347812 2.966999 5.334128 4.131390 3.813416 37 H 4.555317 4.597675 4.284893 5.519712 5.551004 38 H 3.973711 2.853334 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620575 7.161969 3.951120 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657879 8.147881 5.913413 5.173083 45 H 9.206929 9.459392 2.733616 10.582660 10.810462 46 H 7.470058 6.706895 2.674743 8.704361 8.043635 47 H 11.248066 11.131791 4.647522 12.615405 12.512361 48 H 9.895627 8.926785 4.628929 11.105510 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241945 0.000000 26 C 8.987510 3.009875 11.079729 1.404596 9.261158 27 C 8.382417 3.777857 9.803274 1.404065 8.287745 28 C 10.113046 4.392573 12.197017 2.426397 10.192285 29 C 9.577442 4.954255 11.044865 2.426744 9.312698 30 C 10.389892 5.209895 12.190080 2.806824 10.223377 31 C 11.663673 6.608816 13.463968 4.230180 11.362719 32 H 4.769409 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777074 6.106432 4.772429 3.893303 34 H 2.650051 4.435214 5.188766 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504446 36 H 5.949567 5.809697 4.298594 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295524 7.529824 38 H 3.739954 5.586808 5.063452 5.680926 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187605 40 H 4.581818 8.530249 2.162902 10.014640 5.867474 41 H 5.565294 9.384210 2.144957 9.807370 5.254100 42 H 1.081383 6.873568 4.810226 8.374184 3.149091 43 H 7.545238 1.080708 9.798919 2.938022 8.440644 44 H 3.132581 8.506061 5.763956 8.849561 1.081013 45 H 8.994412 2.702596 11.292865 2.164341 9.474749 46 H 7.864535 4.051346 8.925976 2.148186 7.686432 47 H 10.907908 5.048939 13.172288 3.409714 11.036781 48 H 10.014484 5.899607 11.226344 3.410425 9.560118 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428082 0.000000 30 C 2.413503 2.413521 1.404911 1.403671 0.000000 31 C 3.714563 3.715086 2.451264 2.450636 1.423356 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747261 5.236944 6.895100 6.474607 7.219551 34 H 6.980631 6.633670 8.245474 7.953391 8.685365 35 H 6.244792 4.596371 7.173097 5.787501 6.985136 36 H 7.692342 6.284748 8.739641 7.524230 8.673954 37 H 6.527718 5.374636 7.590558 6.620335 7.638499 38 H 6.927984 5.495879 7.831754 6.592438 7.692276 39 H 8.742113 7.057002 9.650029 8.146784 9.392431 40 H 11.161097 10.312259 12.409101 11.648396 12.641515 41 H 11.164506 9.507712 12.112985 10.597557 11.862540 42 H 9.276513 8.867808 10.477182 10.116242 10.869272 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764425 10.700655 9.687597 10.624589 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146021 3.873876 1.084758 3.410531 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545929 3.311438 0.000000 34 H 10.061427 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879427 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652686 3.455696 40 H 14.000615 4.536960 6.138541 4.707788 6.437473 41 H 13.013022 5.810847 6.567360 6.204315 5.485128 42 H 12.187013 4.674183 3.656003 2.544585 6.692943 43 H 6.607763 5.156996 4.584942 5.190089 5.964492 44 H 11.681354 6.870149 4.781387 5.187322 7.118428 45 H 4.579977 6.829743 5.822043 6.887351 6.744358 46 H 4.593724 5.575012 4.866896 6.222506 3.671444 47 H 2.674471 8.946557 7.720718 9.031958 8.214239 48 H 2.673212 8.048980 7.046029 8.555313 5.969178 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944865 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246512 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269131 4.181271 43 H 6.856009 5.696109 6.559568 8.254975 9.369632 44 H 7.140045 8.291945 3.748265 4.555938 6.652984 45 H 8.034729 6.818870 7.355848 9.205081 11.167744 46 H 5.409720 4.672027 4.714826 6.089715 9.581674 47 H 9.745072 8.545815 8.813011 10.686412 13.296514 48 H 7.740586 6.970204 6.780469 8.170887 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465122 4.165545 9.284430 0.000000 45 H 11.571694 9.171293 2.215356 10.154928 0.000000 46 H 8.520421 8.398574 4.799545 8.139909 4.297837 47 H 13.147962 11.231708 4.669500 11.549597 2.454409 48 H 10.575669 10.629210 6.335631 9.837444 4.959396 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605607 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978318889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3342 1630. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000259 -0.000004134 -0.000002058 2 9 -0.000000212 -0.000002995 -0.000002062 3 9 0.000000249 0.000001961 -0.000002441 4 8 0.000000123 0.000001832 0.000000700 5 7 -0.000000336 -0.000001480 0.000003047 6 7 0.000000054 -0.000000237 -0.000001241 7 7 -0.000000195 0.000000093 0.000004494 8 7 -0.000000429 -0.000001620 0.000005137 9 7 0.000000198 0.000003314 0.000002413 10 6 -0.000000020 0.000000048 -0.000000259 11 6 0.000000034 -0.000000487 -0.000002349 12 6 -0.000000243 -0.000001838 0.000001334 13 6 0.000000064 0.000000514 -0.000000848 14 6 0.000000280 0.000001478 -0.000003792 15 6 -0.000000113 -0.000001389 -0.000001821 16 6 -0.000000011 -0.000000980 -0.000001773 17 6 0.000000327 0.000002611 -0.000000523 18 6 -0.000000010 -0.000001505 -0.000000810 19 6 0.000000067 -0.000000555 -0.000002259 20 6 0.000000311 0.000003124 -0.000001126 21 6 -0.000000233 -0.000002731 0.000003469 22 6 -0.000000305 -0.000003664 -0.000001252 23 6 0.000000220 0.000001496 -0.000001843 24 6 -0.000000085 -0.000000508 -0.000000228 25 6 -0.000000142 0.000000083 0.000005428 26 6 -0.000000311 -0.000001765 0.000000291 27 6 0.000000135 0.000001716 0.000000216 28 6 -0.000000101 -0.000000780 0.000001160 29 6 -0.000000050 0.000002674 0.000000659 30 6 -0.000000003 0.000001464 0.000001165 31 6 0.000000519 0.000002562 0.000001697 32 1 -0.000000014 -0.000001732 -0.000003211 33 1 -0.000000269 -0.000001987 0.000001973 34 1 -0.000000313 -0.000003365 0.000000475 35 1 0.000000371 0.000002738 -0.000002996 36 1 0.000000364 0.000002100 -0.000004201 37 1 0.000000310 0.000001054 -0.000005296 38 1 0.000000098 0.000001913 0.000002147 39 1 0.000000357 0.000003849 0.000000044 40 1 -0.000000043 -0.000001809 -0.000002902 41 1 0.000000458 0.000004728 -0.000000893 42 1 -0.000000466 -0.000004026 0.000002594 43 1 -0.000000437 -0.000004983 -0.000001084 44 1 -0.000000176 0.000001255 0.000006750 45 1 -0.000000300 -0.000003452 0.000000038 46 1 0.000000291 0.000002678 -0.000000177 47 1 -0.000000146 -0.000001711 0.000001246 48 1 0.000000390 0.000004448 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000042 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= 1.86D-11 DEPred=-1.16D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 Eigenvalues --- 0.00142 0.00235 0.00309 0.00482 0.00545 Eigenvalues --- 0.00728 0.00991 0.01332 0.01383 0.01538 Eigenvalues --- 0.01647 0.01808 0.01933 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02128 0.02157 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02333 Eigenvalues --- 0.02431 0.02470 0.02824 0.03001 0.03908 Eigenvalues --- 0.04675 0.04960 0.05188 0.05470 0.05628 Eigenvalues --- 0.05667 0.05940 0.06118 0.06692 0.06907 Eigenvalues --- 0.07758 0.07953 0.08408 0.09247 0.12713 Eigenvalues --- 0.14353 0.15194 0.15651 0.15985 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16023 Eigenvalues --- 0.16027 0.16065 0.16113 0.16387 0.17440 Eigenvalues --- 0.17930 0.19016 0.19642 0.21100 0.21994 Eigenvalues --- 0.22440 0.22848 0.23197 0.23584 0.23879 Eigenvalues --- 0.24131 0.24535 0.24592 0.24896 0.24974 Eigenvalues --- 0.25117 0.25538 0.26005 0.26362 0.27143 Eigenvalues --- 0.27466 0.28540 0.29342 0.30269 0.31618 Eigenvalues --- 0.32211 0.33216 0.33268 0.33767 0.34409 Eigenvalues --- 0.34490 0.34552 0.34690 0.34838 0.35253 Eigenvalues --- 0.35336 0.35386 0.35451 0.35531 0.35636 Eigenvalues --- 0.35664 0.35720 0.35932 0.36022 0.36254 Eigenvalues --- 0.36768 0.41122 0.41640 0.42451 0.42761 Eigenvalues --- 0.42893 0.43401 0.45173 0.45434 0.45888 Eigenvalues --- 0.46516 0.46720 0.47052 0.47332 0.47512 Eigenvalues --- 0.48084 0.48280 0.48631 0.50175 0.51347 Eigenvalues --- 0.52412 0.53132 0.54613 0.55154 0.59208 Eigenvalues --- 0.62296 0.64869 1.22304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.02243711D-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= 1.41887872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.598935D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561559 -1.046821 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410148 0.846285 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976006 -1.369980 0.872874 41 1 0 -5.106235 -0.186500 -3.168902 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340708 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944875 7 N 5.805593 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731849 4.208838 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162214 11.110557 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338070 6.195648 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099167 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432173 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766017 5.401297 42 H 5.637912 2.992528 5.760323 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060817 6.605063 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917916 7.887943 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755972 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483572 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150998 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566539 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036546 4.123305 9.901453 1.933710 39 H 5.242442 3.559117 4.831462 11.546911 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038427 46 H 2.461048 6.383039 8.545060 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853834 8.324309 10.556849 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228201 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866120 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114127 4.741284 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128240 7.414607 5.156640 4.759714 26 C 9.123938 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237148 5.201589 35 H 4.537993 3.777440 4.084469 5.554295 4.932953 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173086 45 H 9.206928 9.459389 2.733616 10.582659 10.810460 46 H 7.470061 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230180 11.362726 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386070 4.187610 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565297 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873567 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474743 46 H 7.864545 4.051346 8.925978 2.148186 7.686446 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226346 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495885 7.831754 6.592444 7.692279 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507712 12.112983 10.597557 11.862540 42 H 9.276511 8.867814 10.477181 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687608 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561922 3.493684 3.465309 39 H 10.550899 4.311897 4.500805 4.652687 3.455693 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810846 6.567361 6.204317 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887346 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671441 47 H 2.674472 8.946558 7.720715 9.031956 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649122 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369633 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818874 7.355844 9.205077 11.167744 46 H 5.409716 4.672019 4.714836 6.089718 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171287 2.215357 10.154922 0.000000 46 H 8.520423 8.398583 4.799545 8.139924 4.297837 47 H 13.147960 11.231706 4.669500 11.549594 2.454409 48 H 10.575670 10.629218 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977500672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2645 2159. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000264 -0.000004119 -0.000002079 2 9 -0.000000202 -0.000003007 -0.000002102 3 9 0.000000226 0.000001960 -0.000002451 4 8 0.000000136 0.000001895 0.000000693 5 7 -0.000000434 -0.000001497 0.000003065 6 7 0.000000060 -0.000000235 -0.000001275 7 7 -0.000000111 0.000000054 0.000004472 8 7 -0.000000469 -0.000001661 0.000005176 9 7 0.000000250 0.000003315 0.000002388 10 6 -0.000000044 0.000000038 -0.000000257 11 6 0.000000033 -0.000000478 -0.000002355 12 6 -0.000000274 -0.000001805 0.000001300 13 6 0.000000003 0.000000526 -0.000000841 14 6 0.000000279 0.000001469 -0.000003802 15 6 -0.000000126 -0.000001410 -0.000001768 16 6 0.000000021 -0.000000959 -0.000001743 17 6 0.000000366 0.000002616 -0.000000480 18 6 -0.000000000 -0.000001491 -0.000000760 19 6 0.000000112 -0.000000555 -0.000002226 20 6 0.000000308 0.000003130 -0.000001168 21 6 -0.000000135 -0.000002751 0.000003447 22 6 -0.000000307 -0.000003682 -0.000001262 23 6 0.000000211 0.000001488 -0.000001852 24 6 -0.000000039 -0.000000502 -0.000000233 25 6 -0.000000153 0.000000123 0.000005404 26 6 -0.000000309 -0.000001745 0.000000216 27 6 0.000000192 0.000001717 0.000000224 28 6 -0.000000094 -0.000000771 0.000001091 29 6 0.000000038 0.000002676 0.000000723 30 6 0.000000052 0.000001472 0.000001119 31 6 0.000000224 0.000002514 0.000001841 32 1 -0.000000019 -0.000001743 -0.000003199 33 1 -0.000000272 -0.000001995 0.000001960 34 1 -0.000000311 -0.000003382 0.000000487 35 1 0.000000370 0.000002739 -0.000002989 36 1 0.000000373 0.000002101 -0.000004199 37 1 0.000000310 0.000001057 -0.000005292 38 1 0.000000117 0.000001897 0.000002157 39 1 0.000000339 0.000003842 0.000000040 40 1 -0.000000055 -0.000001812 -0.000002903 41 1 0.000000457 0.000004727 -0.000000890 42 1 -0.000000479 -0.000003984 0.000002588 43 1 -0.000000426 -0.000004981 -0.000001085 44 1 -0.000000176 0.000001242 0.000006760 45 1 -0.000000295 -0.000003460 0.000000044 46 1 0.000000281 0.000002686 -0.000000188 47 1 -0.000000166 -0.000001715 0.000001216 48 1 0.000000401 0.000004455 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000032 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00140 0.00232 0.00310 0.00482 0.00542 Eigenvalues --- 0.00730 0.00999 0.01332 0.01382 0.01537 Eigenvalues --- 0.01640 0.01808 0.01933 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02158 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02334 Eigenvalues --- 0.02430 0.02471 0.02811 0.03006 0.03911 Eigenvalues --- 0.04684 0.04959 0.05193 0.05470 0.05628 Eigenvalues --- 0.05667 0.05938 0.06124 0.06695 0.06905 Eigenvalues --- 0.07759 0.07935 0.08414 0.09247 0.12698 Eigenvalues --- 0.14297 0.15200 0.15669 0.15984 0.16002 Eigenvalues --- 0.16004 0.16007 0.16008 0.16014 0.16022 Eigenvalues --- 0.16031 0.16066 0.16105 0.16387 0.17420 Eigenvalues --- 0.17924 0.18926 0.19630 0.21071 0.21999 Eigenvalues --- 0.22440 0.22844 0.23187 0.23581 0.23854 Eigenvalues --- 0.24136 0.24543 0.24595 0.24904 0.24973 Eigenvalues --- 0.25100 0.25529 0.26011 0.26381 0.27159 Eigenvalues --- 0.27508 0.28546 0.29328 0.30271 0.31564 Eigenvalues --- 0.32173 0.33240 0.33427 0.33776 0.34408 Eigenvalues --- 0.34493 0.34551 0.34689 0.34850 0.35276 Eigenvalues --- 0.35336 0.35387 0.35451 0.35533 0.35640 Eigenvalues --- 0.35663 0.35727 0.35929 0.36022 0.36299 Eigenvalues --- 0.36799 0.41089 0.41619 0.42457 0.42729 Eigenvalues --- 0.42952 0.43398 0.45243 0.45426 0.45894 Eigenvalues --- 0.46551 0.46717 0.47038 0.47345 0.47500 Eigenvalues --- 0.48075 0.48269 0.48645 0.50265 0.51313 Eigenvalues --- 0.52435 0.53127 0.54600 0.55165 0.59252 Eigenvalues --- 0.62278 0.64993 1.22300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.96782828D-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= 1.40387185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.849969D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046822 1.719228 3 9 0 -6.947960 -0.992624 -1.521396 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030652 2.790690 -0.215346 8 7 0 -3.938273 3.410149 0.846285 9 7 0 8.794285 0.587413 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829452 1.089771 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439402 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766102 -0.362168 -2.155099 21 6 0 -3.399939 2.371780 1.469664 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068445 3.618055 -0.172509 26 6 0 5.138317 -0.426537 1.262541 27 6 0 4.131929 -0.414766 -0.932654 28 6 0 6.369650 -0.127741 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755491 0.336299 -1.260645 32 1 0 -1.480910 -1.969989 1.007473 33 1 0 -0.388115 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171287 -2.524768 40 1 0 -5.976004 -1.369982 0.872876 41 1 0 -5.106238 -0.186501 -3.168900 42 1 0 -3.783537 1.870533 2.347726 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189161 4.403555 -0.905316 45 1 0 5.064208 -0.543970 2.339122 46 1 0 3.253682 -0.528096 -1.558716 47 1 0 7.242963 -0.014514 1.340710 48 1 0 5.450960 0.006079 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944875 7 N 5.805593 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835112 4.799835 2.196684 9 N 9.349212 12.933414 15.822790 9.619166 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377915 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431507 5.731850 4.208838 1.345649 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057954 6.174827 4.064918 2.089888 26 C 4.687810 8.733906 12.415670 6.486572 7.792072 27 C 4.985240 8.162212 11.110558 5.013047 7.061835 28 C 6.062721 10.024848 13.530480 7.443851 8.885620 29 C 6.297772 9.529274 12.338072 6.195649 8.250234 30 C 6.763725 10.391630 13.503821 7.325945 9.099166 31 C 8.182439 11.784236 14.765687 8.563776 10.369620 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900120 2.520075 5.199011 36 H 4.846371 3.915285 5.432174 3.124237 5.125779 37 H 3.965027 4.651575 7.072136 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401297 42 H 5.637911 2.992531 5.760325 4.855219 2.130686 43 H 2.443901 6.818624 11.098985 6.059854 6.589620 44 H 7.884498 6.060818 6.605064 4.668828 3.130901 45 H 4.405046 8.662618 12.625256 6.917918 7.887944 46 H 4.927941 7.580335 10.212281 4.181627 6.528690 47 H 6.755972 10.860322 14.509675 8.450717 9.721870 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548836 4.139089 4.254088 12.994162 2.566538 17 C 5.484106 3.630465 4.466749 12.256806 2.548544 18 C 1.377974 6.117376 7.906020 6.863426 4.428346 19 C 6.873089 5.025308 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891214 13.600066 3.841609 21 C 6.177039 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979765 14.531225 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995549 9.862956 4.835584 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899048 3.515385 7.935304 29 C 4.221949 8.043980 10.216553 3.514523 7.022651 30 C 5.079089 8.969869 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112231 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309069 3.924192 11.200955 2.202359 35 H 2.752061 5.345877 7.080546 9.272762 2.816375 36 H 4.023631 5.499820 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848404 2.036545 4.123305 9.901454 1.933710 39 H 5.242444 3.559115 4.831461 11.546914 2.716139 40 H 7.614853 5.836199 5.196412 15.126032 4.720002 41 H 7.550356 5.200613 5.515590 13.995639 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897750 43 H 3.361927 7.264604 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245138 9.945264 5.638850 7.038428 46 H 2.461048 6.383037 8.545058 5.654549 5.008134 47 H 5.844814 9.812767 11.704392 3.497487 8.886343 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488154 7.656207 6.312976 31 C 8.920765 9.492363 10.793644 8.952379 7.719245 32 H 1.095862 2.801149 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718177 3.426277 5.354413 7.007205 42 H 4.941370 2.866120 3.708870 6.203380 5.552241 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715596 10.397209 8.667877 6.866073 48 H 7.060872 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127123 6.924965 4.114128 4.741284 22 C 6.649440 7.239773 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128239 7.414607 5.156641 4.759714 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218383 5.693945 13.172071 12.572914 32 H 2.772135 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347813 2.966997 5.334128 4.131390 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973711 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308063 4.620577 7.161968 3.951120 5.121115 43 H 7.562597 8.271626 2.221464 8.915800 9.539925 44 H 5.448551 4.657881 8.147883 5.913412 5.173085 45 H 9.206927 9.459391 2.733616 10.582658 10.810461 46 H 7.470060 6.706899 2.674743 8.704364 8.043639 47 H 11.248065 11.131792 4.647522 12.615404 12.512361 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218719 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261157 27 C 8.382422 3.777856 9.803276 1.404065 8.287753 28 C 10.113045 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230181 11.362726 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261398 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037582 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363691 6.447186 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586809 5.063452 5.680929 3.226358 39 H 4.611133 7.203523 3.373345 7.386072 4.187609 40 H 4.581817 8.530247 2.162902 10.014640 5.867473 41 H 5.565297 9.384210 2.144957 9.807371 5.254103 42 H 1.081383 6.873566 4.810227 8.374184 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506062 5.763957 8.849564 1.081013 45 H 8.994406 2.702596 11.292864 2.164341 9.474745 46 H 7.864543 4.051345 8.925979 2.148186 7.686444 47 H 10.907905 5.048940 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226347 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236948 6.895099 6.474611 7.219553 34 H 6.980628 6.633671 8.245472 7.953393 8.685365 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590559 6.620330 7.638497 38 H 6.927984 5.495885 7.831755 6.592444 7.692280 39 H 8.742113 7.057005 9.650030 8.146787 9.392434 40 H 11.161096 10.312260 12.409100 11.648397 12.641516 41 H 11.164506 9.507715 12.112985 10.597559 11.862543 42 H 9.276509 8.867812 10.477180 10.116246 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764435 10.700657 9.687607 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159778 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550903 4.311897 4.500805 4.652687 3.455695 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013025 5.810846 6.567360 6.204317 5.485127 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190087 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822039 6.887346 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671441 47 H 2.674472 8.946558 7.720716 9.031955 8.214240 48 H 2.673213 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380489 0.000000 40 H 4.944866 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717251 2.499215 4.300358 42 H 6.157315 6.977077 4.550392 5.269133 4.181271 43 H 6.856008 5.696109 6.559569 8.254975 9.369630 44 H 7.140047 8.291946 3.748266 4.555941 6.652983 45 H 8.034730 6.818873 7.355846 9.205080 11.167742 46 H 5.409717 4.672021 4.714835 6.089720 9.581676 47 H 9.745073 8.545817 8.813011 10.686413 13.296513 48 H 7.740583 6.970198 6.780477 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522587 0.000000 44 H 5.465126 4.165545 9.284430 0.000000 45 H 11.571693 9.171286 2.215357 10.154924 0.000000 46 H 8.520425 8.398581 4.799544 8.139922 4.297837 47 H 13.147963 11.231704 4.669500 11.549596 2.454409 48 H 10.575673 10.629216 6.335630 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977574844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 -0.000004135 -0.000002030 2 9 -0.000000204 -0.000003015 -0.000002014 3 9 0.000000269 0.000001962 -0.000002430 4 8 0.000000125 0.000001825 0.000000691 5 7 -0.000000209 -0.000001543 0.000002992 6 7 0.000000021 -0.000000246 -0.000001232 7 7 -0.000000216 0.000000157 0.000004433 8 7 -0.000000391 -0.000001568 0.000005039 9 7 0.000000148 0.000003304 0.000002442 10 6 0.000000013 0.000000038 -0.000000262 11 6 0.000000043 -0.000000480 -0.000002356 12 6 -0.000000248 -0.000001840 0.000001310 13 6 0.000000089 0.000000558 -0.000000932 14 6 0.000000288 0.000001472 -0.000003802 15 6 -0.000000023 -0.000001376 -0.000001850 16 6 0.000000004 -0.000000984 -0.000001694 17 6 0.000000267 0.000002612 -0.000000569 18 6 -0.000000130 -0.000001515 -0.000000855 19 6 0.000000024 -0.000000570 -0.000002239 20 6 0.000000346 0.000003121 -0.000001101 21 6 -0.000000315 -0.000002674 0.000003483 22 6 -0.000000292 -0.000003677 -0.000001218 23 6 0.000000222 0.000001524 -0.000001958 24 6 -0.000000030 -0.000000509 -0.000000136 25 6 -0.000000191 0.000000056 0.000005506 26 6 -0.000000152 -0.000001728 0.000000227 27 6 0.000000133 0.000001727 0.000000122 28 6 -0.000000123 -0.000000769 0.000000903 29 6 0.000000242 0.000002727 0.000000783 30 6 0.000000042 0.000001466 0.000001233 31 6 0.000000259 0.000002500 0.000001806 32 1 -0.000000030 -0.000001746 -0.000003194 33 1 -0.000000255 -0.000001988 0.000001967 34 1 -0.000000326 -0.000003395 0.000000520 35 1 0.000000372 0.000002743 -0.000002987 36 1 0.000000358 0.000002101 -0.000004202 37 1 0.000000308 0.000001061 -0.000005293 38 1 0.000000093 0.000001920 0.000002165 39 1 0.000000344 0.000003842 0.000000060 40 1 -0.000000059 -0.000001815 -0.000002891 41 1 0.000000466 0.000004722 -0.000000860 42 1 -0.000000500 -0.000004044 0.000002650 43 1 -0.000000408 -0.000004979 -0.000001054 44 1 -0.000000165 0.000001215 0.000006786 45 1 -0.000000318 -0.000003455 0.000000053 46 1 0.000000241 0.000002670 -0.000000198 47 1 -0.000000204 -0.000001714 0.000001208 48 1 0.000000378 0.000004443 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000012 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 Trust test= 0.00D+00 RLast= 4.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 Eigenvalues --- 0.00141 0.00235 0.00308 0.00482 0.00538 Eigenvalues --- 0.00730 0.01001 0.01326 0.01381 0.01537 Eigenvalues --- 0.01637 0.01808 0.01934 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02128 0.02158 0.02172 Eigenvalues --- 0.02174 0.02196 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02335 Eigenvalues --- 0.02430 0.02471 0.02802 0.03006 0.03911 Eigenvalues --- 0.04690 0.04958 0.05179 0.05472 0.05629 Eigenvalues --- 0.05667 0.05938 0.06127 0.06650 0.06906 Eigenvalues --- 0.07763 0.07921 0.08408 0.09249 0.12697 Eigenvalues --- 0.14287 0.15190 0.15668 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16023 Eigenvalues --- 0.16030 0.16064 0.16097 0.16383 0.17410 Eigenvalues --- 0.17928 0.18815 0.19651 0.21075 0.22001 Eigenvalues --- 0.22437 0.22845 0.23179 0.23579 0.23839 Eigenvalues --- 0.24139 0.24545 0.24590 0.24905 0.24973 Eigenvalues --- 0.25092 0.25530 0.26010 0.26368 0.27111 Eigenvalues --- 0.27562 0.28559 0.29296 0.30254 0.31510 Eigenvalues --- 0.32163 0.33200 0.33417 0.33784 0.34408 Eigenvalues --- 0.34495 0.34550 0.34678 0.34854 0.35275 Eigenvalues --- 0.35338 0.35386 0.35451 0.35534 0.35641 Eigenvalues --- 0.35657 0.35737 0.35934 0.36021 0.36334 Eigenvalues --- 0.36801 0.41098 0.41639 0.42451 0.42768 Eigenvalues --- 0.42879 0.43394 0.45239 0.45431 0.45901 Eigenvalues --- 0.46509 0.46718 0.47033 0.47290 0.47492 Eigenvalues --- 0.48078 0.48264 0.48591 0.50296 0.51260 Eigenvalues --- 0.52399 0.53090 0.54585 0.55167 0.59209 Eigenvalues --- 0.62234 0.64980 1.22334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.04748172D-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= 1.40960578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13273 0.00000 0.00000 -0.00000 -0.00000 3.13273 D87 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D90 -0.00766 -0.00000 0.00000 -0.00000 -0.00000 -0.00767 D91 -0.01180 -0.00000 0.00000 -0.00000 -0.00000 -0.01180 D92 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.295859D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947959 -0.992624 -1.521399 4 8 0 -0.807810 0.398152 -1.194912 5 7 0 -2.256767 1.996808 0.866902 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030652 2.790691 -0.215342 8 7 0 -3.938274 3.410148 0.846287 9 7 0 8.794285 0.587411 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970513 15 6 0 0.517353 -1.309153 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399940 2.371778 1.469666 22 6 0 2.418163 -1.093336 2.365033 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172505 26 6 0 5.138316 -0.426533 1.262540 27 6 0 4.131930 -0.414771 -0.932655 28 6 0 6.369650 -0.127737 0.707302 29 6 0 5.358911 -0.115978 -1.500379 30 6 0 6.490982 0.030037 -0.683440 31 6 0 7.755491 0.336298 -1.260646 32 1 0 -1.480910 -1.969989 1.007473 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755025 0.369029 2.022855 35 1 0 -0.120090 -1.965630 -1.733755 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694656 38 1 0 -1.067678 1.334297 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186500 -3.168902 42 1 0 -3.783539 1.870530 2.347727 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403556 -0.905312 45 1 0 5.064207 -0.543962 2.339122 46 1 0 3.253683 -0.528104 -1.558717 47 1 0 7.242962 -0.014507 1.340709 48 1 0 5.450962 0.006070 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053757 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944876 7 N 5.805592 4.562098 6.340281 2.859920 1.361114 8 N 6.986642 4.557248 5.835113 4.799835 2.196684 9 N 9.349212 12.933415 15.822789 9.619166 11.440499 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377915 2.386864 3.823046 12 C 3.503009 2.910068 6.372412 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372198 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581923 21 C 5.764466 3.431505 5.731851 4.208838 1.345649 22 C 1.710372 6.014674 10.140945 5.030373 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174389 6.776326 25 C 6.931904 5.057953 6.174828 4.064919 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792070 27 C 4.985240 8.162214 11.110557 5.013048 7.061839 28 C 6.062721 10.024849 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338071 6.195650 8.250238 30 C 6.763725 10.391631 13.503820 7.325945 9.099168 31 C 8.182439 11.784238 14.765685 8.563776 10.369622 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432173 3.124238 5.125779 37 H 3.965028 4.651576 7.072135 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319627 5.198075 2.599239 4.766018 5.401298 42 H 5.637911 2.992528 5.760325 4.855219 2.130686 43 H 2.443901 6.818626 11.098985 6.059853 6.589620 44 H 7.884497 6.060817 6.605065 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917915 7.887940 46 H 4.927941 7.580337 10.212281 4.181630 6.528696 47 H 6.755973 10.860323 14.509673 8.450715 9.721868 48 H 7.127422 10.038428 12.483574 6.420994 8.672672 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151000 13.294807 0.000000 10 C 3.259543 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545998 13 C 4.680498 3.328904 4.134712 11.886406 1.529507 14 C 2.976526 5.407414 6.876424 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139089 4.254087 12.994162 2.566538 17 C 5.484105 3.630466 4.466751 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428346 19 C 6.873089 5.025308 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891215 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734074 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979766 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567449 25 C 6.593930 1.327924 1.355642 12.343110 4.069018 26 C 3.742656 7.995547 9.862954 4.835584 6.807058 27 C 2.837452 6.983333 9.106198 4.835969 5.722201 28 C 4.879075 8.940557 10.899048 3.515385 7.935303 29 C 4.221949 8.043984 10.216558 3.514523 7.022652 30 C 5.079089 8.969870 11.069534 2.592847 8.037530 31 C 6.469239 10.143239 12.273217 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656495 2.161814 34 H 4.066577 3.309069 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183570 6.416965 7.837751 10.016562 3.494626 38 H 3.848404 2.036546 4.123306 9.901454 1.933710 39 H 5.242443 3.559117 4.831463 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200615 5.515592 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286135 3.897749 43 H 3.361927 7.264603 8.658297 7.724211 5.755656 44 H 7.321726 2.102269 2.148518 12.603780 4.910089 45 H 4.100910 8.245133 9.945260 5.638850 7.038426 46 H 2.461048 6.383044 8.545064 5.654549 5.008137 47 H 5.844814 9.812764 11.704390 3.497487 8.886341 48 H 4.853834 8.324314 10.556853 3.495645 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045794 7.131984 5.283652 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325673 8.410758 6.556568 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894044 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893886 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941369 2.866120 3.708870 6.203379 5.552241 43 H 4.942717 5.336941 7.144157 5.843054 3.495846 44 H 6.458161 4.456020 4.813041 7.234650 7.034381 45 H 6.337550 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547615 6.332911 4.472195 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837439 8.700670 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127124 6.924966 4.114127 4.741285 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128241 7.414608 5.156641 4.759715 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196528 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523873 8.803101 3.759310 10.793022 10.149143 30 C 10.524805 9.993369 4.270600 11.838381 11.359643 31 C 11.873928 11.218382 5.693945 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966996 5.334127 4.131389 3.813413 37 H 4.555318 4.597672 4.284892 5.519712 5.551001 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308061 4.620577 7.161968 3.951119 5.121115 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657883 8.147883 5.913412 5.173087 45 H 9.206926 9.459388 2.733616 10.582658 10.810459 46 H 7.470062 6.706900 2.674743 8.704365 8.043639 47 H 11.248065 11.131789 4.647522 12.615404 12.512359 48 H 9.895630 8.926789 4.628929 11.105513 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218719 8.241949 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261154 27 C 8.382426 3.777856 9.803276 1.404065 8.287757 28 C 10.113044 4.392573 12.197016 2.426398 10.192285 29 C 9.577451 4.954255 11.044867 2.426744 9.312711 30 C 10.389897 5.209895 12.190080 2.806824 10.223384 31 C 11.663680 6.608817 13.463969 4.230181 11.362728 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893302 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688811 4.866764 6.504448 36 H 5.949567 5.809697 4.298592 6.363690 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529825 38 H 3.739956 5.586808 5.063451 5.680929 3.226359 39 H 4.611134 7.203521 3.373345 7.386071 4.187611 40 H 4.581816 8.530249 2.162902 10.014641 5.867472 41 H 5.565298 9.384209 2.144957 9.807369 5.254106 42 H 1.081383 6.873566 4.810227 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763958 8.849565 1.081013 45 H 8.994403 2.702597 11.292863 2.164341 9.474740 46 H 7.864549 4.051346 8.925979 2.148186 7.686451 47 H 10.907903 5.048940 13.172286 3.409714 11.036777 48 H 10.014498 5.899607 11.226347 3.410425 9.560137 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236952 6.895098 6.474615 7.219555 34 H 6.980627 6.633674 8.245472 7.953396 8.685366 35 H 6.244793 4.596368 7.173098 5.787498 6.985136 36 H 7.692342 6.284745 8.739641 7.524226 8.673953 37 H 6.527719 5.374629 7.590559 6.620328 7.638496 38 H 6.927982 5.495887 7.831753 6.592446 7.692280 39 H 8.742110 7.057004 9.650028 8.146786 9.392432 40 H 11.161096 10.312261 12.409101 11.648398 12.641516 41 H 11.164503 9.507714 12.112983 10.597558 11.862540 42 H 9.276509 8.867816 10.477180 10.116250 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764440 10.700655 9.687612 10.624597 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545934 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929342 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311897 4.500805 4.652688 3.455693 40 H 14.000617 4.536960 6.138541 4.707790 6.437472 41 H 13.013023 5.810846 6.567361 6.204318 5.485125 42 H 12.187019 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681364 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822035 6.887344 6.744361 46 H 4.593725 5.575010 4.866909 6.222513 3.671439 47 H 2.674472 8.946558 7.720714 9.031954 8.214240 48 H 2.673213 8.048979 7.046040 8.555320 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480568 6.246509 4.717250 2.499215 4.300358 42 H 6.157314 6.977076 4.550392 5.269134 4.181269 43 H 6.856009 5.696110 6.559568 8.254974 9.369632 44 H 7.140048 8.291947 3.748267 4.555944 6.652982 45 H 8.034731 6.818875 7.355843 9.205077 11.167743 46 H 5.409715 4.672016 4.714840 6.089720 9.581677 47 H 9.745074 8.545818 8.813008 10.686410 13.296514 48 H 7.740582 6.970194 6.780481 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034409 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465129 4.165545 9.284429 0.000000 45 H 11.571690 9.171284 2.215357 10.154919 0.000000 46 H 8.520424 8.398586 4.799544 8.139930 4.297837 47 H 13.147960 11.231704 4.669500 11.549592 2.454409 48 H 10.575672 10.629221 6.335631 9.837466 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977283510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 -0.000004140 -0.000002039 2 9 -0.000000180 -0.000003029 -0.000001993 3 9 0.000000313 0.000001969 -0.000002418 4 8 0.000000156 0.000001829 0.000000693 5 7 -0.000000244 -0.000001615 0.000003065 6 7 0.000000000 -0.000000254 -0.000001212 7 7 -0.000000112 0.000000253 0.000004250 8 7 -0.000000275 -0.000001689 0.000005036 9 7 0.000000231 0.000003313 0.000002401 10 6 0.000000049 0.000000036 -0.000000284 11 6 0.000000064 -0.000000493 -0.000002346 12 6 -0.000000206 -0.000001915 0.000001282 13 6 0.000000120 0.000000579 -0.000000866 14 6 0.000000288 0.000001477 -0.000003800 15 6 -0.000000029 -0.000001359 -0.000001861 16 6 -0.000000067 -0.000000992 -0.000001691 17 6 0.000000208 0.000002619 -0.000000657 18 6 -0.000000137 -0.000001514 -0.000000880 19 6 0.000000013 -0.000000562 -0.000002281 20 6 0.000000316 0.000003109 -0.000001069 21 6 -0.000000500 -0.000002513 0.000003518 22 6 -0.000000281 -0.000003670 -0.000001196 23 6 0.000000214 0.000001517 -0.000001950 24 6 -0.000000028 -0.000000507 -0.000000148 25 6 -0.000000271 0.000000031 0.000005605 26 6 -0.000000100 -0.000001712 0.000000257 27 6 0.000000174 0.000001733 0.000000059 28 6 -0.000000090 -0.000000742 0.000000769 29 6 0.000000345 0.000002731 0.000000860 30 6 0.000000154 0.000001491 0.000001155 31 6 -0.000000071 0.000002438 0.000001961 32 1 -0.000000046 -0.000001747 -0.000003189 33 1 -0.000000250 -0.000001968 0.000001964 34 1 -0.000000343 -0.000003394 0.000000532 35 1 0.000000368 0.000002742 -0.000002985 36 1 0.000000353 0.000002099 -0.000004205 37 1 0.000000306 0.000001063 -0.000005292 38 1 0.000000085 0.000001943 0.000002175 39 1 0.000000357 0.000003843 0.000000060 40 1 -0.000000045 -0.000001812 -0.000002893 41 1 0.000000472 0.000004723 -0.000000859 42 1 -0.000000469 -0.000004041 0.000002629 43 1 -0.000000399 -0.000004981 -0.000001052 44 1 -0.000000146 0.000001194 0.000006782 45 1 -0.000000334 -0.000003469 0.000000067 46 1 0.000000237 0.000002675 -0.000000186 47 1 -0.000000236 -0.000001728 0.000001219 48 1 0.000000346 0.000004440 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000024 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 Trust test= 0.00D+00 RLast= 8.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00141 0.00230 0.00309 0.00482 0.00539 Eigenvalues --- 0.00730 0.01008 0.01326 0.01382 0.01539 Eigenvalues --- 0.01633 0.01808 0.01934 0.02031 0.02043 Eigenvalues --- 0.02110 0.02121 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02332 Eigenvalues --- 0.02430 0.02471 0.02822 0.03006 0.03909 Eigenvalues --- 0.04704 0.04961 0.05172 0.05478 0.05629 Eigenvalues --- 0.05667 0.05936 0.06131 0.06643 0.06905 Eigenvalues --- 0.07764 0.07948 0.08425 0.09250 0.12701 Eigenvalues --- 0.14287 0.15192 0.15687 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16014 0.16024 Eigenvalues --- 0.16027 0.16062 0.16087 0.16383 0.17413 Eigenvalues --- 0.17927 0.18789 0.19757 0.21037 0.21999 Eigenvalues --- 0.22435 0.22847 0.23179 0.23580 0.23835 Eigenvalues --- 0.24143 0.24539 0.24586 0.24896 0.24972 Eigenvalues --- 0.25087 0.25537 0.26002 0.26340 0.27173 Eigenvalues --- 0.27610 0.28549 0.29445 0.30287 0.31551 Eigenvalues --- 0.32150 0.33231 0.33409 0.33831 0.34411 Eigenvalues --- 0.34494 0.34551 0.34687 0.34856 0.35265 Eigenvalues --- 0.35338 0.35385 0.35453 0.35532 0.35638 Eigenvalues --- 0.35659 0.35708 0.35939 0.36017 0.36357 Eigenvalues --- 0.36793 0.41095 0.41667 0.42448 0.42678 Eigenvalues --- 0.42836 0.43402 0.45202 0.45442 0.45860 Eigenvalues --- 0.46510 0.46718 0.47045 0.47260 0.47502 Eigenvalues --- 0.48095 0.48268 0.48601 0.50141 0.51300 Eigenvalues --- 0.52379 0.53081 0.54558 0.55177 0.59243 Eigenvalues --- 0.62223 0.64902 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.48547945D-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= 1.41281645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 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0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.841733D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521397 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794284 0.587413 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399939 2.371780 1.469663 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127741 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336299 -1.260645 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718110 0.171288 -2.524768 40 1 0 -5.976004 -1.369982 0.872876 41 1 0 -5.106238 -0.186500 -3.168900 42 1 0 -3.783538 1.870533 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403555 -0.905317 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242963 -0.014515 1.340709 48 1 0 5.450960 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986644 4.557252 5.835112 4.799834 2.196684 9 N 9.349212 12.933413 15.822789 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431508 5.731850 4.208837 1.345650 22 C 1.710372 6.014672 10.140945 5.030373 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057956 6.174827 4.064918 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792072 27 C 4.985240 8.162212 11.110557 5.013046 7.061835 28 C 6.062721 10.024848 13.530479 7.443851 8.885620 29 C 6.297772 9.529275 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325945 9.099166 31 C 8.182439 11.784236 14.765686 8.563775 10.369620 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199011 36 H 4.846371 3.915284 5.432174 3.124238 5.125779 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637912 2.992532 5.760324 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589621 44 H 7.884498 6.060820 6.605064 4.668828 3.130900 45 H 4.405046 8.662618 12.625256 6.917918 7.887944 46 H 4.927941 7.580334 10.212280 4.181626 6.528689 47 H 6.755972 10.860322 14.509675 8.450717 9.721871 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254088 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428346 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891213 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016562 3.494626 38 H 3.848403 2.036544 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831460 11.546913 2.716139 40 H 7.614853 5.836200 5.196413 15.126031 4.720002 41 H 7.550356 5.200613 5.515588 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245138 9.945265 5.638850 7.038428 46 H 2.461048 6.383036 8.545057 5.654549 5.008134 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752519 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667876 6.866072 48 H 7.060872 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924966 4.114128 4.741283 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567219 4.128238 7.414607 5.156642 4.759713 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803101 3.759310 10.793021 10.149144 30 C 10.524804 9.993370 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084468 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308063 4.620576 7.161969 3.951120 5.121113 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657881 8.147882 5.913413 5.173085 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248065 11.131791 4.647522 12.615404 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218719 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803276 1.404065 8.287752 28 C 10.113045 4.392573 12.197017 2.426397 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363691 6.447186 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386072 4.187607 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873567 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994407 2.702596 11.292864 2.164341 9.474745 46 H 7.864542 4.051346 8.925978 2.148186 7.686443 47 H 10.907906 5.048940 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226347 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747260 5.236948 6.895100 6.474611 7.219553 34 H 6.980629 6.633672 8.245473 7.953394 8.685366 35 H 6.244792 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620330 7.638497 38 H 6.927983 5.495884 7.831754 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409100 11.648397 12.641515 41 H 11.164506 9.507714 12.112985 10.597559 11.862542 42 H 9.276511 8.867812 10.477181 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013024 5.810846 6.567360 6.204317 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822039 6.887347 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214239 48 H 2.673212 8.048979 7.046035 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717251 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269132 4.181271 43 H 6.856009 5.696109 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748266 4.555940 6.652984 45 H 8.034730 6.818873 7.355846 9.205080 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581676 47 H 9.745073 8.545816 8.813011 10.686412 13.296513 48 H 7.740583 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571693 9.171288 2.215357 10.154924 0.000000 46 H 8.520424 8.398581 4.799545 8.139921 4.297837 47 H 13.147963 11.231706 4.669500 11.549596 2.454409 48 H 10.575673 10.629216 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977643657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1271 576. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 -0.000004140 -0.000002031 2 9 -0.000000200 -0.000003013 -0.000001999 3 9 0.000000288 0.000001966 -0.000002429 4 8 0.000000139 0.000001794 0.000000700 5 7 -0.000000224 -0.000001593 0.000003083 6 7 0.000000029 -0.000000243 -0.000001208 7 7 -0.000000178 0.000000218 0.000004328 8 7 -0.000000304 -0.000001634 0.000005043 9 7 0.000000180 0.000003311 0.000002428 10 6 0.000000033 0.000000038 -0.000000278 11 6 0.000000055 -0.000000489 -0.000002351 12 6 -0.000000194 -0.000001893 0.000001302 13 6 0.000000116 0.000000557 -0.000000885 14 6 0.000000291 0.000001483 -0.000003792 15 6 -0.000000040 -0.000001371 -0.000001864 16 6 -0.000000041 -0.000000991 -0.000001714 17 6 0.000000239 0.000002616 -0.000000615 18 6 -0.000000112 -0.000001515 -0.000000891 19 6 0.000000021 -0.000000563 -0.000002268 20 6 0.000000328 0.000003116 -0.000001082 21 6 -0.000000442 -0.000002558 0.000003471 22 6 -0.000000286 -0.000003669 -0.000001217 23 6 0.000000220 0.000001517 -0.000001932 24 6 -0.000000053 -0.000000510 -0.000000148 25 6 -0.000000256 0.000000043 0.000005567 26 6 -0.000000172 -0.000001737 0.000000263 27 6 0.000000126 0.000001726 0.000000133 28 6 -0.000000116 -0.000000769 0.000000944 29 6 0.000000187 0.000002718 0.000000751 30 6 0.000000059 0.000001473 0.000001212 31 6 0.000000279 0.000002504 0.000001794 32 1 -0.000000032 -0.000001742 -0.000003197 33 1 -0.000000256 -0.000001976 0.000001974 34 1 -0.000000338 -0.000003389 0.000000520 35 1 0.000000369 0.000002739 -0.000002991 36 1 0.000000354 0.000002101 -0.000004204 37 1 0.000000307 0.000001059 -0.000005294 38 1 0.000000079 0.000001941 0.000002162 39 1 0.000000357 0.000003845 0.000000059 40 1 -0.000000047 -0.000001813 -0.000002891 41 1 0.000000471 0.000004724 -0.000000863 42 1 -0.000000467 -0.000004058 0.000002628 43 1 -0.000000417 -0.000004980 -0.000001057 44 1 -0.000000152 0.000001214 0.000006775 45 1 -0.000000318 -0.000003456 0.000000046 46 1 0.000000255 0.000002672 -0.000000188 47 1 -0.000000199 -0.000001717 0.000001226 48 1 0.000000369 0.000004443 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000013 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 Trust test= 0.00D+00 RLast= 9.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00140 0.00230 0.00307 0.00482 0.00538 Eigenvalues --- 0.00732 0.01009 0.01329 0.01384 0.01541 Eigenvalues --- 0.01632 0.01808 0.01934 0.02031 0.02043 Eigenvalues --- 0.02109 0.02121 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02283 0.02331 Eigenvalues --- 0.02431 0.02471 0.02820 0.03009 0.03911 Eigenvalues --- 0.04716 0.04962 0.05166 0.05476 0.05629 Eigenvalues --- 0.05668 0.05935 0.06135 0.06643 0.06905 Eigenvalues --- 0.07762 0.07944 0.08467 0.09254 0.12711 Eigenvalues --- 0.14285 0.15200 0.15684 0.15983 0.16002 Eigenvalues --- 0.16004 0.16005 0.16009 0.16014 0.16024 Eigenvalues --- 0.16026 0.16062 0.16083 0.16386 0.17422 Eigenvalues --- 0.17937 0.18786 0.19757 0.21022 0.21998 Eigenvalues --- 0.22438 0.22838 0.23180 0.23577 0.23834 Eigenvalues --- 0.24140 0.24538 0.24589 0.24889 0.24971 Eigenvalues --- 0.25083 0.25534 0.26010 0.26348 0.27161 Eigenvalues --- 0.27613 0.28554 0.29438 0.30296 0.31631 Eigenvalues --- 0.32142 0.33287 0.33368 0.33854 0.34412 Eigenvalues --- 0.34493 0.34552 0.34680 0.34854 0.35262 Eigenvalues --- 0.35338 0.35385 0.35459 0.35533 0.35636 Eigenvalues --- 0.35669 0.35704 0.35944 0.36015 0.36355 Eigenvalues --- 0.36787 0.41062 0.41660 0.42452 0.42717 Eigenvalues --- 0.42825 0.43391 0.45194 0.45439 0.45821 Eigenvalues --- 0.46494 0.46715 0.47037 0.47270 0.47505 Eigenvalues --- 0.48088 0.48268 0.48597 0.50117 0.51335 Eigenvalues --- 0.52374 0.53082 0.54537 0.55202 0.59282 Eigenvalues --- 0.62217 0.64891 1.22291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.16229092D-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= 1.40012535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.787741D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410148 0.846285 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399519 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340709 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340281 2.859919 1.361114 8 N 6.986643 4.557249 5.835112 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162213 11.110557 5.013047 7.061836 28 C 6.062721 10.024850 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182439 11.784238 14.765685 8.563775 10.369621 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520074 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401297 42 H 5.637912 2.992529 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589620 44 H 7.884497 6.060818 6.605064 4.668828 3.130901 45 H 4.405046 8.662619 12.625256 6.917917 7.887943 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450716 9.721870 48 H 7.127422 10.038427 12.483573 6.420992 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150998 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134712 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254087 12.994162 2.566538 17 C 5.484105 3.630466 4.466749 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979765 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242443 3.559116 4.831462 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245136 9.945263 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127123 6.924966 4.114127 4.741284 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128240 7.414607 5.156641 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873928 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657882 8.147882 5.913412 5.173086 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470061 6.706898 2.674743 8.704364 8.043638 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230181 11.362726 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893302 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529825 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386071 4.187610 40 H 4.581816 8.530249 2.162902 10.014641 5.867472 41 H 5.565297 9.384209 2.144957 9.807370 5.254104 42 H 1.081383 6.873567 4.810226 8.374186 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474743 46 H 7.864545 4.051346 8.925978 2.148186 7.686446 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226346 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495885 7.831754 6.592444 7.692279 39 H 8.742111 7.057004 9.650028 8.146785 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276511 8.867814 10.477181 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687608 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465308 39 H 10.550900 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437473 41 H 13.013023 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887346 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720715 9.031956 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550392 5.269133 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140047 8.291947 3.748266 4.555943 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167743 46 H 5.409716 4.672019 4.714837 6.089719 9.581677 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740582 6.970196 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171287 2.215357 10.154922 0.000000 46 H 8.520423 8.398583 4.799545 8.139924 4.297837 47 H 13.147961 11.231706 4.669500 11.549594 2.454409 48 H 10.575671 10.629219 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977427345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000004148 -0.000002024 2 9 -0.000000172 -0.000003039 -0.000001948 3 9 0.000000309 0.000001968 -0.000002417 4 8 0.000000149 0.000001842 0.000000713 5 7 -0.000000146 -0.000001568 0.000002939 6 7 -0.000000040 -0.000000261 -0.000001186 7 7 -0.000000180 0.000000285 0.000004269 8 7 -0.000000341 -0.000001639 0.000005039 9 7 0.000000172 0.000003298 0.000002430 10 6 0.000000052 0.000000046 -0.000000303 11 6 0.000000073 -0.000000499 -0.000002336 12 6 -0.000000191 -0.000001931 0.000001297 13 6 0.000000127 0.000000592 -0.000000906 14 6 0.000000290 0.000001476 -0.000003797 15 6 0.000000030 -0.000001341 -0.000001904 16 6 -0.000000038 -0.000000977 -0.000001716 17 6 0.000000180 0.000002614 -0.000000661 18 6 -0.000000217 -0.000001527 -0.000000944 19 6 -0.000000028 -0.000000575 -0.000002269 20 6 0.000000354 0.000003114 -0.000001047 21 6 -0.000000564 -0.000002513 0.000003570 22 6 -0.000000274 -0.000003671 -0.000001156 23 6 0.000000220 0.000001530 -0.000001999 24 6 -0.000000028 -0.000000512 -0.000000090 25 6 -0.000000146 -0.000000067 0.000005597 26 6 -0.000000001 -0.000001699 0.000000272 27 6 0.000000155 0.000001741 -0.000000008 28 6 -0.000000108 -0.000000745 0.000000732 29 6 0.000000402 0.000002745 0.000000848 30 6 0.000000117 0.000001476 0.000001228 31 6 0.000000011 0.000002460 0.000001916 32 1 -0.000000051 -0.000001745 -0.000003187 33 1 -0.000000262 -0.000001971 0.000001966 34 1 -0.000000347 -0.000003399 0.000000543 35 1 0.000000365 0.000002739 -0.000002985 36 1 0.000000355 0.000002099 -0.000004204 37 1 0.000000304 0.000001066 -0.000005293 38 1 0.000000085 0.000001929 0.000002174 39 1 0.000000345 0.000003837 0.000000075 40 1 -0.000000048 -0.000001816 -0.000002881 41 1 0.000000474 0.000004722 -0.000000850 42 1 -0.000000479 -0.000004066 0.000002664 43 1 -0.000000390 -0.000004980 -0.000001033 44 1 -0.000000155 0.000001203 0.000006782 45 1 -0.000000343 -0.000003470 0.000000064 46 1 0.000000223 0.000002672 -0.000000190 47 1 -0.000000254 -0.000001732 0.000001210 48 1 0.000000338 0.000004439 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000032 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 Trust test= 0.00D+00 RLast= 4.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00140 0.00227 0.00310 0.00482 0.00537 Eigenvalues --- 0.00732 0.01010 0.01326 0.01381 0.01540 Eigenvalues --- 0.01632 0.01808 0.01935 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02431 0.02470 0.02817 0.03012 0.03913 Eigenvalues --- 0.04721 0.04962 0.05164 0.05476 0.05628 Eigenvalues --- 0.05668 0.05932 0.06131 0.06646 0.06906 Eigenvalues --- 0.07760 0.07948 0.08505 0.09253 0.12707 Eigenvalues --- 0.14275 0.15199 0.15672 0.15982 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16014 0.16025 Eigenvalues --- 0.16026 0.16061 0.16080 0.16385 0.17419 Eigenvalues --- 0.17932 0.18756 0.19723 0.21009 0.21996 Eigenvalues --- 0.22436 0.22836 0.23182 0.23575 0.23827 Eigenvalues --- 0.24135 0.24534 0.24591 0.24884 0.24970 Eigenvalues --- 0.25081 0.25536 0.26015 0.26347 0.27165 Eigenvalues --- 0.27633 0.28563 0.29438 0.30296 0.31627 Eigenvalues --- 0.32139 0.33268 0.33346 0.33876 0.34409 Eigenvalues --- 0.34493 0.34552 0.34674 0.34855 0.35245 Eigenvalues --- 0.35337 0.35384 0.35463 0.35533 0.35633 Eigenvalues --- 0.35668 0.35694 0.35947 0.36013 0.36365 Eigenvalues --- 0.36782 0.41048 0.41682 0.42439 0.42628 Eigenvalues --- 0.42881 0.43392 0.45142 0.45449 0.45807 Eigenvalues --- 0.46490 0.46715 0.47042 0.47280 0.47514 Eigenvalues --- 0.48087 0.48279 0.48620 0.50052 0.51328 Eigenvalues --- 0.52347 0.53090 0.54494 0.55228 0.59303 Eigenvalues --- 0.62247 0.64808 1.22296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.16821764D-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= 1.40164024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 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-0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.119198D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590362 2 9 0 -3.561558 -1.046824 1.719228 3 9 0 -6.947960 -0.992624 -1.521398 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996809 0.866898 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030650 2.790689 -0.215348 8 7 0 -3.938272 3.410150 0.846278 9 7 0 8.794283 0.587416 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250460 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970509 15 6 0 0.517353 -1.309153 0.857987 16 6 0 -3.939318 -0.824015 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034819 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371782 1.469660 22 6 0 2.418164 -1.093336 2.365035 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068443 3.618054 -0.172514 26 6 0 5.138319 -0.426547 1.262539 27 6 0 4.131927 -0.414756 -0.932653 28 6 0 6.369652 -0.127750 0.707300 29 6 0 5.358907 -0.115961 -1.500378 30 6 0 6.490981 0.030040 -0.683440 31 6 0 7.755489 0.336302 -1.260647 32 1 0 -1.480910 -1.969989 1.007477 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755028 0.369032 2.022854 35 1 0 -0.120090 -1.965634 -1.733751 36 1 0 -1.752159 -2.572912 -1.399516 37 1 0 -0.343170 -3.381839 -0.694650 38 1 0 -1.067677 1.334294 -1.263731 39 1 0 -2.718109 0.171287 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186500 -3.168900 42 1 0 -3.783539 1.870536 2.347722 43 1 0 3.092352 -1.056908 3.208879 44 1 0 -3.189157 4.403553 -0.905323 45 1 0 5.064213 -0.543989 2.339120 46 1 0 3.253677 -0.528079 -1.558714 47 1 0 7.242967 -0.014531 1.340706 48 1 0 5.450955 0.006098 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899469 3.419452 6.053756 2.984333 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805594 4.562102 6.340280 2.859918 1.361114 8 N 6.986646 4.557255 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822787 9.619163 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503012 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421651 2.835614 14 C 3.988469 4.116254 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312785 17 C 6.203425 3.617768 3.615003 2.755160 3.620377 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340163 20 C 7.367164 4.114619 2.357872 4.143442 4.581920 21 C 5.764470 3.431512 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140946 5.030373 5.800723 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174387 6.776325 25 C 6.931906 5.057959 6.174827 4.064917 2.089888 26 C 4.687811 8.733909 12.415671 6.486573 7.792077 27 C 4.985240 8.162211 11.110555 5.013041 7.061828 28 C 6.062721 10.024850 13.530480 7.443852 8.885624 29 C 6.297773 9.529273 12.338069 6.195644 8.250228 30 C 6.763725 10.391630 13.503819 7.325943 9.099165 31 C 8.182439 11.784236 14.765684 8.563773 10.369618 32 H 2.792864 2.384935 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544573 2.078348 34 H 3.160369 2.315251 6.432913 3.354413 2.058552 35 H 4.442483 4.960945 6.900119 2.520075 5.199010 36 H 4.846371 3.915282 5.432174 3.124238 5.125778 37 H 3.965027 4.651572 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397136 4.495186 4.500342 2.338638 3.879272 40 H 6.953925 2.578818 2.611444 5.840572 5.016778 41 H 8.319629 5.198076 2.599239 4.766018 5.401294 42 H 5.637916 2.992536 5.760324 4.855219 2.130686 43 H 2.443901 6.818627 11.098987 6.059853 6.589622 44 H 7.884499 6.060822 6.605064 4.668827 3.130900 45 H 4.405046 8.662622 12.625259 6.917922 7.887954 46 H 4.927942 7.580331 10.212276 4.181617 6.528678 47 H 6.755972 10.860325 14.509676 8.450719 9.721878 48 H 7.127422 10.038423 12.483569 6.420984 8.672656 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150994 13.294801 0.000000 10 C 3.259542 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134712 11.886404 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254090 12.994160 2.566539 17 C 5.484105 3.630463 4.466747 12.256802 2.548544 18 C 1.377974 6.117375 7.906021 6.863425 4.428345 19 C 6.873089 5.025310 4.696942 14.280697 3.858752 20 C 6.819286 4.602807 4.891211 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734070 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747958 23 C 7.395705 5.194956 4.979764 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343102 4.069018 26 C 3.742656 7.995554 9.862962 4.835583 6.807061 27 C 2.837453 6.983319 9.106185 4.835969 5.722196 28 C 4.879075 8.940562 10.899053 3.515384 7.935305 29 C 4.221949 8.043971 10.216545 3.514522 7.022648 30 C 5.079089 8.969865 11.069530 2.592846 8.037529 31 C 6.469239 10.143233 12.273211 1.169490 9.363322 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066578 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036543 4.123304 9.901449 1.933710 39 H 5.242443 3.559112 4.831457 11.546911 2.716139 40 H 7.614853 5.836202 5.196416 15.126031 4.720002 41 H 7.550355 5.200611 5.515586 13.995635 4.713463 42 H 6.480332 3.238616 2.156081 13.286132 3.897750 43 H 3.361928 7.264605 8.658300 7.724210 5.755657 44 H 7.321723 2.102269 2.148518 12.603771 4.910089 45 H 4.100910 8.245148 9.945277 5.638849 7.038432 46 H 2.461048 6.383021 8.545043 5.654549 5.008128 47 H 5.844814 9.812774 11.704401 3.497487 8.886345 48 H 4.853834 8.324293 10.556833 3.495645 7.400304 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077197 1.395157 3.821143 4.502907 17 C 3.561667 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465132 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155514 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485169 6.150277 4.791929 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528274 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687640 8.310162 6.611693 4.721863 27 C 5.227046 6.045787 7.131980 5.283656 4.131765 28 C 7.355671 7.865533 9.434805 7.672025 5.972255 29 C 6.590749 7.325667 8.410754 6.556571 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055640 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594003 4.909475 40 H 5.173022 5.056530 3.427959 5.629169 6.493660 41 H 5.621538 5.718175 3.426277 5.354414 7.007206 42 H 4.941371 2.866121 3.708870 6.203381 5.552243 43 H 4.942717 5.336943 7.144159 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752528 8.532582 6.954181 4.842847 46 H 4.582163 5.547602 6.332903 4.472202 3.733362 47 H 8.292694 8.715602 10.397211 8.667874 6.866072 48 H 7.060872 7.837428 8.700664 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402135 4.127121 6.924967 4.114129 4.741282 22 C 6.649441 7.239774 1.376703 8.010791 8.519383 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567220 4.128237 7.414607 5.156643 4.759711 26 C 9.123939 9.107440 2.503358 10.490179 10.477687 27 C 8.196525 7.623510 2.482287 9.483031 8.981761 28 C 10.336043 10.121248 3.772444 11.691497 11.500142 29 C 9.523870 8.803098 3.759310 10.793019 10.149140 30 C 10.524804 9.993368 4.270600 11.838380 11.359643 31 C 11.873926 11.218380 5.693944 13.172069 12.572911 32 H 2.772135 3.861112 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952235 4.199339 4.726887 4.237146 5.201586 35 H 4.537992 3.777443 4.084468 5.554295 4.932955 36 H 3.347810 2.966999 5.334127 4.131388 3.813416 37 H 4.555316 4.597675 4.284892 5.519711 5.551004 38 H 3.973711 2.853334 4.934913 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308065 4.620575 7.161970 3.951121 5.121112 43 H 7.562599 8.271627 2.221464 8.915802 9.539926 44 H 5.448553 4.657879 8.147881 5.913414 5.173083 45 H 9.206931 9.459394 2.733616 10.582662 10.810464 46 H 7.470056 6.706893 2.674743 8.704359 8.043633 47 H 11.248067 11.131793 4.647522 12.615406 12.512362 48 H 9.895625 8.926783 4.628929 11.105508 10.232288 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241947 0.000000 26 C 8.987514 3.009875 11.079730 1.404596 9.261162 27 C 8.382417 3.777857 9.803273 1.404065 8.287743 28 C 10.113050 4.392573 12.197017 2.426397 10.192289 29 C 9.577441 4.954255 11.044864 2.426744 9.312696 30 C 10.389894 5.209895 12.190079 2.806824 10.223379 31 C 11.663676 6.608817 13.463968 4.230180 11.362721 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772431 3.893303 34 H 2.650050 4.435216 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680927 3.226357 39 H 4.611130 7.203523 3.373345 7.386071 4.187604 40 H 4.581820 8.530249 2.162902 10.014640 5.867476 41 H 5.565293 9.384210 2.144957 9.807370 5.254100 42 H 1.081383 6.873570 4.810226 8.374186 3.149091 43 H 7.545240 1.080708 9.798920 2.938022 8.440644 44 H 3.132581 8.506062 5.763957 8.849562 1.081013 45 H 8.994418 2.702596 11.292867 2.164341 9.474756 46 H 7.864531 4.051346 8.925974 2.148186 7.686427 47 H 10.907914 5.048940 13.172289 3.409714 11.036787 48 H 10.014482 5.899607 11.226342 3.410425 9.560115 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747265 5.236944 6.895104 6.474608 7.219554 34 H 6.980635 6.633670 8.245478 7.953392 8.685367 35 H 6.244791 4.596371 7.173096 5.787500 6.985136 36 H 7.692341 6.284748 8.739640 7.524229 8.673953 37 H 6.527715 5.374636 7.590556 6.620335 7.638498 38 H 6.927986 5.495877 7.831756 6.592436 7.692276 39 H 8.742114 7.057000 9.650030 8.146782 9.392431 40 H 11.161098 10.312258 12.409102 11.648396 12.641515 41 H 11.164506 9.507711 12.112985 10.597555 11.862540 42 H 9.276517 8.867808 10.477186 10.116243 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867946 8.764423 10.700659 9.687595 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311437 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879428 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311899 4.500805 4.652686 3.455697 40 H 14.000615 4.536960 6.138541 4.707788 6.437471 41 H 13.013022 5.810848 6.567360 6.204315 5.485128 42 H 12.187016 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584943 5.190091 5.964492 44 H 11.681355 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822049 6.887356 6.744357 46 H 4.593725 5.575012 4.866894 6.222505 3.671445 47 H 2.674471 8.946557 7.720723 9.031963 8.214238 48 H 2.673212 8.048980 7.046029 8.555313 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119275 4.649126 2.380488 0.000000 40 H 4.944863 6.183327 5.997490 4.953117 0.000000 41 H 4.480572 6.246512 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269131 4.181273 43 H 6.856008 5.696109 6.559567 8.254975 9.369633 44 H 7.140046 8.291946 3.748265 4.555937 6.652987 45 H 8.034728 6.818867 7.355852 9.205083 11.167746 46 H 5.409720 4.672030 4.714822 6.089712 9.581673 47 H 9.745071 8.545812 8.813014 10.686414 13.296516 48 H 7.740586 6.970205 6.780466 8.170885 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465122 4.165545 9.284430 0.000000 45 H 11.571695 9.171299 2.215356 10.154935 0.000000 46 H 8.520419 8.398572 4.799545 8.139903 4.297837 47 H 13.147964 11.231714 4.669500 11.549603 2.454409 48 H 10.575667 10.629208 6.335631 9.837440 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977293251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2477. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3016 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000263 -0.000004141 -0.000002060 2 9 -0.000000218 -0.000002987 -0.000002075 3 9 0.000000236 0.000001959 -0.000002447 4 8 0.000000132 0.000001810 0.000000699 5 7 -0.000000346 -0.000001563 0.000003160 6 7 0.000000095 -0.000000230 -0.000001238 7 7 -0.000000156 0.000000111 0.000004432 8 7 -0.000000345 -0.000001653 0.000005101 9 7 0.000000255 0.000003334 0.000002391 10 6 -0.000000027 0.000000030 -0.000000263 11 6 0.000000021 -0.000000468 -0.000002362 12 6 -0.000000223 -0.000001853 0.000001310 13 6 0.000000058 0.000000522 -0.000000840 14 6 0.000000282 0.000001481 -0.000003788 15 6 -0.000000135 -0.000001402 -0.000001801 16 6 0.000000002 -0.000000979 -0.000001752 17 6 0.000000332 0.000002612 -0.000000517 18 6 0.000000000 -0.000001509 -0.000000816 19 6 0.000000081 -0.000000555 -0.000002243 20 6 0.000000312 0.000003126 -0.000001140 21 6 -0.000000264 -0.000002644 0.000003407 22 6 -0.000000298 -0.000003658 -0.000001268 23 6 0.000000223 0.000001499 -0.000001850 24 6 -0.000000065 -0.000000506 -0.000000204 25 6 -0.000000273 0.000000134 0.000005486 26 6 -0.000000294 -0.000001758 0.000000244 27 6 0.000000147 0.000001718 0.000000238 28 6 -0.000000108 -0.000000767 0.000001025 29 6 0.000000083 0.000002695 0.000000720 30 6 0.000000085 0.000001487 0.000001154 31 6 0.000000231 0.000002482 0.000001821 32 1 -0.000000015 -0.000001734 -0.000003209 33 1 -0.000000259 -0.000001983 0.000001974 34 1 -0.000000323 -0.000003371 0.000000484 35 1 0.000000372 0.000002739 -0.000002998 36 1 0.000000363 0.000002100 -0.000004201 37 1 0.000000313 0.000001052 -0.000005295 38 1 0.000000088 0.000001929 0.000002149 39 1 0.000000355 0.000003849 0.000000038 40 1 -0.000000048 -0.000001809 -0.000002902 41 1 0.000000460 0.000004727 -0.000000887 42 1 -0.000000452 -0.000004033 0.000002580 43 1 -0.000000445 -0.000004980 -0.000001086 44 1 -0.000000161 0.000001231 0.000006764 45 1 -0.000000299 -0.000003448 0.000000036 46 1 0.000000280 0.000002675 -0.000000188 47 1 -0.000000173 -0.000001714 0.000001238 48 1 0.000000381 0.000004445 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000027 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00137 0.00232 0.00306 0.00482 0.00543 Eigenvalues --- 0.00733 0.01010 0.01326 0.01380 0.01542 Eigenvalues --- 0.01631 0.01808 0.01935 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02332 Eigenvalues --- 0.02434 0.02470 0.02820 0.03008 0.03914 Eigenvalues --- 0.04720 0.04963 0.05169 0.05477 0.05629 Eigenvalues --- 0.05668 0.05931 0.06120 0.06669 0.06906 Eigenvalues --- 0.07767 0.07943 0.08670 0.09255 0.12712 Eigenvalues --- 0.14297 0.15193 0.15668 0.15983 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16061 0.16078 0.16388 0.17411 Eigenvalues --- 0.17942 0.18736 0.19732 0.21020 0.21994 Eigenvalues --- 0.22443 0.22831 0.23183 0.23578 0.23834 Eigenvalues --- 0.24139 0.24534 0.24589 0.24886 0.24970 Eigenvalues --- 0.25082 0.25535 0.26058 0.26361 0.27164 Eigenvalues --- 0.27630 0.28568 0.29430 0.30299 0.31656 Eigenvalues --- 0.32148 0.33262 0.33358 0.33886 0.34409 Eigenvalues --- 0.34492 0.34551 0.34671 0.34856 0.35239 Eigenvalues --- 0.35338 0.35384 0.35466 0.35533 0.35629 Eigenvalues --- 0.35669 0.35687 0.35945 0.36014 0.36368 Eigenvalues --- 0.36788 0.41044 0.41666 0.42453 0.42724 Eigenvalues --- 0.42861 0.43396 0.45160 0.45446 0.45806 Eigenvalues --- 0.46512 0.46713 0.47038 0.47315 0.47517 Eigenvalues --- 0.48079 0.48277 0.48618 0.50027 0.51344 Eigenvalues --- 0.52374 0.53093 0.54516 0.55202 0.59299 Eigenvalues --- 0.62211 0.64787 1.22275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.25961487D-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= 1.36981448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.746359D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561559 -1.046820 1.719228 3 9 0 -6.947960 -0.992621 -1.521399 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866902 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030652 2.790691 -0.215343 8 7 0 -3.938274 3.410147 0.846287 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469665 22 6 0 2.418163 -1.093336 2.365033 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172506 26 6 0 5.138316 -0.426533 1.262540 27 6 0 4.131930 -0.414770 -0.932655 28 6 0 6.369650 -0.127737 0.707302 29 6 0 5.358911 -0.115977 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369029 2.022855 35 1 0 -0.120091 -1.965631 -1.733755 36 1 0 -1.752159 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694656 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171286 -2.524768 40 1 0 -5.976006 -1.369979 0.872875 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783538 1.870529 2.347726 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905313 45 1 0 5.064207 -0.543962 2.339122 46 1 0 3.253683 -0.528104 -1.558717 47 1 0 7.242962 -0.014506 1.340709 48 1 0 5.450962 0.006071 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419446 6.053756 2.984335 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944875 7 N 5.805592 4.562097 6.340280 2.859920 1.361114 8 N 6.986642 4.557246 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910067 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116259 6.372199 2.818296 5.004316 15 C 1.755707 4.177090 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340160 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431503 5.731849 4.208838 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057951 6.174826 4.064919 2.089888 26 C 4.687811 8.733907 12.415669 6.486569 7.792069 27 C 4.985240 8.162214 11.110557 5.013047 7.061838 28 C 6.062721 10.024849 13.530478 7.443849 8.885618 29 C 6.297772 9.529277 12.338071 6.195649 8.250237 30 C 6.763725 10.391631 13.503820 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384940 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520074 5.199011 36 H 4.846372 3.915287 5.432174 3.124238 5.125779 37 H 3.965028 4.651578 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329190 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879277 40 H 6.953924 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766017 5.401298 42 H 5.637910 2.992525 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059852 6.589619 44 H 7.884497 6.060815 6.605062 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917915 7.887939 46 H 4.927941 7.580337 10.212281 4.181629 6.528695 47 H 6.755973 10.860322 14.509673 8.450714 9.721867 48 H 7.127422 10.038428 12.483574 6.420993 8.672670 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254085 12.994162 2.566538 17 C 5.484105 3.630466 4.466750 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873090 5.025307 4.696937 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837452 6.983332 9.106197 4.835969 5.722200 28 C 4.879075 8.940556 10.899047 3.515384 7.935303 29 C 4.221949 8.043983 10.216557 3.514522 7.022652 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273216 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848404 2.036546 4.123306 9.901453 1.933710 39 H 5.242443 3.559118 4.831463 11.546912 2.716139 40 H 7.614854 5.836198 5.196408 15.126032 4.720002 41 H 7.550355 5.200615 5.515591 13.995637 4.713463 42 H 6.480330 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264603 8.658296 7.724211 5.755655 44 H 7.321726 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245133 9.945260 5.638850 7.038426 46 H 2.461048 6.383043 8.545063 5.654549 5.008136 47 H 5.844814 9.812763 11.704389 3.497487 8.886341 48 H 4.853834 8.324312 10.556852 3.495645 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687632 8.310159 6.611696 4.721863 27 C 5.227046 6.045793 7.131984 5.283653 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410758 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893886 2.131671 3.593999 4.909473 40 H 5.173023 5.056529 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547614 6.332910 4.472196 3.733362 47 H 8.292694 8.715593 10.397207 8.667878 6.866072 48 H 7.060872 7.837437 8.700670 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127123 6.924966 4.114125 4.741284 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567216 4.128240 7.414607 5.156639 4.759714 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196528 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523873 8.803101 3.759310 10.793022 10.149143 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861110 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777440 4.084469 5.554296 4.932954 36 H 3.347813 2.966996 5.334128 4.131390 3.813414 37 H 4.555319 4.597672 4.284892 5.519713 5.551001 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308059 4.620576 7.161968 3.951116 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448549 4.657883 8.147883 5.913410 5.173086 45 H 9.206926 9.459388 2.733616 10.582658 10.810459 46 H 7.470062 6.706900 2.674743 8.704365 8.043639 47 H 11.248064 11.131789 4.647522 12.615403 12.512358 48 H 9.895630 8.926789 4.628929 11.105513 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218717 8.241949 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261154 27 C 8.382425 3.777856 9.803276 1.404065 8.287757 28 C 10.113043 4.392573 12.197016 2.426397 10.192284 29 C 9.577450 4.954255 11.044867 2.426744 9.312710 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663678 6.608817 13.463969 4.230180 11.362726 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739956 5.586808 5.063451 5.680928 3.226359 39 H 4.611134 7.203521 3.373345 7.386070 4.187611 40 H 4.581813 8.530249 2.162902 10.014641 5.867470 41 H 5.565297 9.384208 2.144957 9.807369 5.254105 42 H 1.081383 6.873565 4.810225 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994402 2.702597 11.292863 2.164341 9.474739 46 H 7.864548 4.051346 8.925979 2.148186 7.686450 47 H 10.907902 5.048940 13.172286 3.409714 11.036776 48 H 10.014497 5.899607 11.226347 3.410425 9.560136 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236950 6.895097 6.474613 7.219553 34 H 6.980626 6.633673 8.245471 7.953394 8.685365 35 H 6.244794 4.596369 7.173098 5.787498 6.985136 36 H 7.692343 6.284746 8.739642 7.524227 8.673953 37 H 6.527720 5.374630 7.590560 6.620329 7.638497 38 H 6.927981 5.495886 7.831753 6.592445 7.692279 39 H 8.742110 7.057004 9.650027 8.146786 9.392431 40 H 11.161097 10.312261 12.409101 11.648398 12.641516 41 H 11.164503 9.507713 12.112983 10.597558 11.862540 42 H 9.276508 8.867815 10.477179 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764439 10.700654 9.687611 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465308 39 H 10.550900 4.311897 4.500805 4.652688 3.455692 40 H 14.000617 4.536961 6.138541 4.707789 6.437473 41 H 13.013022 5.810846 6.567361 6.204318 5.485125 42 H 12.187017 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190086 5.964493 44 H 11.681363 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822034 6.887343 6.744361 46 H 4.593725 5.575010 4.866908 6.222512 3.671440 47 H 2.674472 8.946558 7.720713 9.031953 8.214241 48 H 2.673213 8.048979 7.046039 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649121 2.380489 0.000000 40 H 4.944866 6.183330 5.997488 4.953117 0.000000 41 H 4.480568 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977075 4.550392 5.269133 4.181266 43 H 6.856009 5.696110 6.559567 8.254973 9.369632 44 H 7.140047 8.291947 3.748267 4.555944 6.652980 45 H 8.034732 6.818876 7.355842 9.205076 11.167743 46 H 5.409716 4.672017 4.714840 6.089720 9.581678 47 H 9.745074 8.545819 8.813008 10.686409 13.296513 48 H 7.740582 6.970195 6.780480 8.170891 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465128 4.165545 9.284429 0.000000 45 H 11.571690 9.171283 2.215357 10.154918 0.000000 46 H 8.520424 8.398585 4.799545 8.139929 4.297837 47 H 13.147960 11.231703 4.669500 11.549592 2.454409 48 H 10.575672 10.629220 6.335631 9.837465 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978022511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1413 764. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000004111 -0.000002077 2 9 -0.000000215 -0.000003007 -0.000002159 3 9 0.000000217 0.000001959 -0.000002456 4 8 0.000000163 0.000001871 0.000000685 5 7 -0.000000549 -0.000001619 0.000003326 6 7 0.000000110 -0.000000220 -0.000001296 7 7 0.000000061 0.000000090 0.000004279 8 7 -0.000000280 -0.000001816 0.000005174 9 7 0.000000342 0.000003326 0.000002343 10 6 -0.000000053 0.000000033 -0.000000270 11 6 0.000000024 -0.000000497 -0.000002365 12 6 -0.000000253 -0.000001829 0.000001270 13 6 -0.000000025 0.000000514 -0.000000795 14 6 0.000000269 0.000001465 -0.000003804 15 6 -0.000000176 -0.000001415 -0.000001733 16 6 0.000000022 -0.000000968 -0.000001715 17 6 0.000000388 0.000002612 -0.000000478 18 6 0.000000035 -0.000001476 -0.000000739 19 6 0.000000160 -0.000000546 -0.000002208 20 6 0.000000296 0.000003135 -0.000001195 21 6 -0.000000235 -0.000002591 0.000003354 22 6 -0.000000296 -0.000003682 -0.000001295 23 6 0.000000196 0.000001479 -0.000001831 24 6 -0.000000032 -0.000000504 -0.000000212 25 6 -0.000000403 0.000000223 0.000005520 26 6 -0.000000332 -0.000001742 0.000000208 27 6 0.000000198 0.000001711 0.000000222 28 6 -0.000000091 -0.000000759 0.000001021 29 6 0.000000117 0.000002680 0.000000774 30 6 0.000000180 0.000001497 0.000001034 31 6 -0.000000066 0.000002465 0.000001982 32 1 -0.000000017 -0.000001738 -0.000003197 33 1 -0.000000253 -0.000001982 0.000001958 34 1 -0.000000308 -0.000003370 0.000000486 35 1 0.000000373 0.000002742 -0.000002991 36 1 0.000000378 0.000002102 -0.000004198 37 1 0.000000309 0.000001058 -0.000005290 38 1 0.000000100 0.000001925 0.000002158 39 1 0.000000347 0.000003849 0.000000033 40 1 -0.000000058 -0.000001811 -0.000002908 41 1 0.000000454 0.000004728 -0.000000898 42 1 -0.000000441 -0.000003968 0.000002550 43 1 -0.000000429 -0.000004986 -0.000001091 44 1 -0.000000140 0.000001218 0.000006753 45 1 -0.000000295 -0.000003466 0.000000041 46 1 0.000000278 0.000002690 -0.000000191 47 1 -0.000000179 -0.000001722 0.000001225 48 1 0.000000380 0.000004452 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000039 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00137 0.00232 0.00308 0.00482 0.00544 Eigenvalues --- 0.00732 0.01010 0.01324 0.01379 0.01541 Eigenvalues --- 0.01632 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02109 0.02120 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02330 Eigenvalues --- 0.02433 0.02470 0.02818 0.03010 0.03918 Eigenvalues --- 0.04731 0.04964 0.05167 0.05477 0.05628 Eigenvalues --- 0.05668 0.05930 0.06123 0.06676 0.06910 Eigenvalues --- 0.07760 0.07942 0.08660 0.09254 0.12705 Eigenvalues --- 0.14286 0.15183 0.15665 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16030 0.16060 0.16075 0.16390 0.17402 Eigenvalues --- 0.17936 0.18730 0.19715 0.21010 0.21995 Eigenvalues --- 0.22446 0.22819 0.23177 0.23582 0.23824 Eigenvalues --- 0.24135 0.24538 0.24588 0.24888 0.24971 Eigenvalues --- 0.25077 0.25529 0.26052 0.26377 0.27169 Eigenvalues --- 0.27628 0.28565 0.29435 0.30301 0.31645 Eigenvalues --- 0.32136 0.33250 0.33336 0.33895 0.34407 Eigenvalues --- 0.34492 0.34550 0.34671 0.34854 0.35228 Eigenvalues --- 0.35339 0.35383 0.35467 0.35533 0.35630 Eigenvalues --- 0.35666 0.35685 0.35945 0.36011 0.36333 Eigenvalues --- 0.36781 0.40995 0.41643 0.42455 0.42686 Eigenvalues --- 0.42836 0.43399 0.45250 0.45448 0.45798 Eigenvalues --- 0.46512 0.46713 0.47030 0.47305 0.47508 Eigenvalues --- 0.48080 0.48288 0.48606 0.50001 0.51456 Eigenvalues --- 0.52455 0.53112 0.54545 0.55186 0.59253 Eigenvalues --- 0.62181 0.64715 1.22198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.91234867D-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= 1.37103839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.498541D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761939 -1.456000 2.590358 2 9 0 -3.561555 -1.046822 1.719228 3 9 0 -6.947962 -0.992623 -1.521392 4 8 0 -0.807811 0.398151 -1.194915 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196125 7 7 0 -2.030652 2.790690 -0.215347 8 7 0 -3.938272 3.410148 0.846285 9 7 0 8.794286 0.587414 -1.735568 10 6 0 -1.523848 -0.145813 -0.105968 11 6 0 -0.842235 -1.501017 0.250455 12 6 0 -1.428043 0.829452 1.089769 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970515 15 6 0 0.517352 -1.309154 0.857983 16 6 0 -3.939317 -0.824013 0.435022 17 6 0 -3.439403 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034817 0.121722 20 6 0 -4.766104 -0.362168 -2.155097 21 6 0 -3.399937 2.371780 1.469664 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660592 -0.795969 -1.188473 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138316 -0.426536 1.262541 27 6 0 4.131930 -0.414766 -0.932654 28 6 0 6.369650 -0.127740 0.707304 29 6 0 5.358911 -0.115972 -1.500377 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755491 0.336300 -1.260643 32 1 0 -1.480910 -1.969990 1.007471 33 1 0 -0.388114 1.150033 1.199531 34 1 0 -1.755023 0.369031 2.022852 35 1 0 -0.120089 -1.965631 -1.733756 36 1 0 -1.752158 -2.572909 -1.399523 37 1 0 -0.343170 -3.381838 -0.694657 38 1 0 -1.067679 1.334296 -1.263734 39 1 0 -2.718112 0.171287 -2.524769 40 1 0 -5.976004 -1.369981 0.872879 41 1 0 -5.106241 -0.186501 -3.168898 42 1 0 -3.783535 1.870533 2.347726 43 1 0 3.092349 -1.056911 3.208878 44 1 0 -3.189161 4.403554 -0.905317 45 1 0 5.064207 -0.543969 2.339123 46 1 0 3.253683 -0.528097 -1.558716 47 1 0 7.242962 -0.014513 1.340712 48 1 0 5.450962 0.006079 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429322 0.000000 3 F 8.750073 4.687463 0.000000 4 O 4.497809 4.261841 6.304149 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382398 8.719631 3.123604 4.944874 7 N 5.805594 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835112 4.799835 2.196684 9 N 9.349212 12.933412 15.822792 9.619167 11.440496 10 C 3.769826 2.880175 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377915 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371793 4.139917 2.421650 2.835614 14 C 3.988469 4.116257 6.372201 2.818296 5.004316 15 C 1.755707 4.177086 7.841718 2.980829 4.315692 16 C 5.210249 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617767 3.615003 2.755160 3.620379 18 C 2.543067 6.291449 9.970651 4.342721 5.732533 19 C 6.532887 2.340386 2.347516 4.869795 4.340161 20 C 7.367161 4.114619 2.357872 4.143443 4.581922 21 C 5.764466 3.431507 5.731850 4.208838 1.345649 22 C 1.710372 6.014670 10.140943 5.030375 5.800720 23 C 7.480917 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679269 11.131280 5.174391 6.776324 25 C 6.931905 5.057954 6.174827 4.064918 2.089888 26 C 4.687810 8.733904 12.415670 6.486573 7.792070 27 C 4.985240 8.162211 11.110560 5.013049 7.061834 28 C 6.062721 10.024846 13.530480 7.443853 8.885618 29 C 6.297772 9.529274 12.338074 6.195651 8.250234 30 C 6.763725 10.391628 13.503822 7.325947 9.099165 31 C 8.182439 11.784235 14.765688 8.563777 10.369619 32 H 2.792864 2.384936 6.102381 3.303280 4.044403 33 H 3.169925 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432915 3.354413 2.058551 35 H 4.442483 4.960948 6.900122 2.520074 5.199011 36 H 4.846371 3.915287 5.432176 3.124236 5.125779 37 H 3.965027 4.651575 7.072137 3.841154 5.918626 38 H 5.097772 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953920 2.578818 2.611444 5.840572 5.016776 41 H 8.319627 5.198075 2.599239 4.766018 5.401297 42 H 5.637910 2.992531 5.760325 4.855219 2.130685 43 H 2.443901 6.818622 11.098984 6.059855 6.589620 44 H 7.884499 6.060818 6.605063 4.668828 3.130901 45 H 4.405045 8.662615 12.625255 6.917919 7.887942 46 H 4.927941 7.580334 10.212284 4.181629 6.528690 47 H 6.755972 10.860319 14.509675 8.450718 9.721869 48 H 7.127422 10.038425 12.483578 6.420993 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150998 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680499 3.328903 4.134712 11.886407 1.529507 14 C 2.976527 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548836 4.139089 4.254087 12.994161 2.566538 17 C 5.484107 3.630465 4.466749 12.256808 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428346 19 C 6.873089 5.025308 4.696939 14.280699 3.858751 20 C 6.819288 4.602808 4.891214 13.600069 3.841609 21 C 6.177039 2.211264 1.325373 12.734070 3.512920 22 C 2.318871 6.444841 7.936765 7.764973 4.747957 23 C 7.395706 5.194956 4.979765 14.531227 4.325179 24 C 2.452685 6.938165 8.890292 5.399670 5.567449 25 C 6.593929 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862954 4.835584 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940558 10.899047 3.515384 7.935304 29 C 4.221949 8.043980 10.216553 3.514522 7.022652 30 C 5.079089 8.969869 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137571 33 H 3.112230 2.718744 4.223332 9.656490 2.161814 34 H 4.066574 3.309069 3.924192 11.200952 2.202359 35 H 2.752061 5.345877 7.080546 9.272762 2.816375 36 H 4.023632 5.499820 6.754237 11.014901 2.759747 37 H 3.183572 6.416964 7.837751 10.016563 3.494626 38 H 3.848404 2.036545 4.123305 9.901455 1.933710 39 H 5.242446 3.559115 4.831461 11.546917 2.716139 40 H 7.614853 5.836199 5.196412 15.126032 4.720002 41 H 7.550357 5.200613 5.515590 13.995643 4.713463 42 H 6.480329 3.238616 2.156081 13.286130 3.897750 43 H 3.361927 7.264605 8.658296 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245137 9.945262 5.638850 7.038428 46 H 2.461048 6.383038 8.545058 5.654548 5.008135 47 H 5.844814 9.812767 11.704390 3.497487 8.886343 48 H 4.853834 8.324308 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900331 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502906 17 C 3.561666 3.647759 1.396625 3.591186 4.895318 18 C 3.667856 4.465129 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842313 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410045 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164348 6.528273 24 C 4.932430 5.641404 7.049971 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687632 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131985 5.283654 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325669 8.410759 6.556570 5.515998 30 C 7.549329 8.154403 9.488154 7.656207 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055636 35 H 2.162049 4.182765 3.502190 1.090986 2.748528 36 H 2.167796 4.228201 2.671663 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056529 3.427958 5.629172 6.493658 41 H 5.621537 5.718177 3.426278 5.354414 7.007206 42 H 4.941370 2.866120 3.708870 6.203380 5.552240 43 H 4.942717 5.336940 7.144157 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752516 8.532578 6.954184 4.842847 46 H 4.582164 5.547610 6.332911 4.472198 3.733362 47 H 8.292694 8.715594 10.397209 8.667877 6.866072 48 H 7.060873 7.837433 8.700671 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656551 6.785493 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402132 4.127123 6.924964 4.114128 4.741284 22 C 6.649438 7.239774 1.376703 8.010788 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567218 4.128239 7.414607 5.156641 4.759713 26 C 9.123936 9.107439 2.503358 10.490176 10.477687 27 C 8.196527 7.623517 2.482287 9.483034 8.981767 28 C 10.336041 10.121249 3.772444 11.691495 11.500144 29 C 9.523872 8.803104 3.759309 10.793022 10.149147 30 C 10.524804 9.993372 4.270600 11.838381 11.359647 31 C 11.873927 11.218385 5.693944 13.172071 12.572917 32 H 2.772134 3.861109 4.307454 4.003823 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726881 4.237147 5.201588 35 H 4.537995 3.777444 4.084469 5.554298 4.932958 36 H 3.347814 2.966998 5.334128 4.131392 3.813415 37 H 4.555318 4.597674 4.284893 5.519713 5.551003 38 H 3.973711 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165387 8.883596 3.402243 1.083672 42 H 3.308063 4.620577 7.161966 3.951120 5.121114 43 H 7.562595 8.271626 2.221464 8.915798 9.539925 44 H 5.448550 4.657881 8.147883 5.913412 5.173085 45 H 9.206925 9.459391 2.733616 10.582657 10.810461 46 H 7.470061 6.706902 2.674743 8.704365 8.043642 47 H 11.248064 11.131793 4.647522 12.615403 12.512362 48 H 9.895630 8.926792 4.628929 11.105514 10.232298 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712843 8.830748 0.000000 24 C 8.028479 2.531810 9.800411 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987505 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803278 1.404065 8.287754 28 C 10.113043 4.392573 12.197017 2.426397 10.192286 29 C 9.577446 4.954255 11.044869 2.426744 9.312707 30 C 10.389893 5.209895 12.190082 2.806824 10.223383 31 C 11.663676 6.608817 13.463972 4.230180 11.362726 32 H 4.769408 4.220694 4.865207 5.680620 5.927804 33 H 3.261398 3.777074 6.106433 4.772428 3.893302 34 H 2.650050 4.435210 5.188768 6.037579 4.135317 35 H 6.311294 4.899356 5.688815 4.866764 6.504447 36 H 5.949568 5.809697 4.298595 6.363691 6.447186 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739955 5.586810 5.063452 5.680930 3.226359 39 H 4.611133 7.203524 3.373346 7.386075 4.187608 40 H 4.581817 8.530245 2.162902 10.014639 5.867472 41 H 5.565297 9.384210 2.144957 9.807373 5.254103 42 H 1.081383 6.873563 4.810227 8.374182 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440643 44 H 3.132582 8.506062 5.763957 8.849565 1.081013 45 H 8.994403 2.702596 11.292863 2.164341 9.474743 46 H 7.864543 4.051345 8.925981 2.148186 7.686445 47 H 10.907902 5.048939 13.172288 3.409714 11.036779 48 H 10.014492 5.899607 11.226350 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236946 6.895097 6.474609 7.219551 34 H 6.980625 6.633669 8.245469 7.953391 8.685362 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673954 37 H 6.527719 5.374632 7.590559 6.620331 7.638498 38 H 6.927985 5.495886 7.831756 6.592445 7.692281 39 H 8.742115 7.057008 9.650033 8.146791 9.392437 40 H 11.161094 10.312260 12.409099 11.648398 12.641515 41 H 11.164507 9.507718 12.112988 10.597563 11.862546 42 H 9.276506 8.867811 10.477177 10.116245 10.869272 43 H 2.893368 4.318027 4.226338 5.310343 5.280368 44 H 9.867941 8.764436 10.700657 9.687609 10.624596 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061425 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287583 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465309 39 H 10.550905 4.311897 4.500805 4.652687 3.455697 40 H 14.000616 4.536958 6.138541 4.707789 6.437475 41 H 13.013029 5.810845 6.567360 6.204317 5.485130 42 H 12.187014 4.674182 3.656003 2.544585 6.692943 43 H 6.607763 5.156996 4.584942 5.190085 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887343 6.744360 46 H 4.593724 5.575011 4.866902 6.222508 3.671442 47 H 2.674472 8.946557 7.720713 9.031952 8.214240 48 H 2.673212 8.048979 7.046033 8.555314 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119272 4.649124 2.380489 0.000000 40 H 4.944868 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717251 2.499215 4.300358 42 H 6.157316 6.977077 4.550392 5.269133 4.181271 43 H 6.856009 5.696109 6.559570 8.254976 9.369628 44 H 7.140046 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355847 9.205081 11.167740 46 H 5.409717 4.672021 4.714837 6.089723 9.581677 47 H 9.745074 8.545818 8.813012 10.686415 13.296511 48 H 7.740584 6.970198 6.780479 8.170896 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522585 0.000000 44 H 5.465126 4.165545 9.284431 0.000000 45 H 11.571694 9.171282 2.215356 10.154923 0.000000 46 H 8.520429 8.398580 4.799544 8.139924 4.297837 47 H 13.147965 11.231701 4.669500 11.549596 2.454409 48 H 10.575678 10.629215 6.335630 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978092742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3357 2800. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000335 -0.000004142 -0.000002027 2 9 -0.000000184 -0.000003029 -0.000001934 3 9 0.000000329 0.000001971 -0.000002413 4 8 0.000000136 0.000001811 0.000000692 5 7 -0.000000134 -0.000001555 0.000002954 6 7 -0.000000059 -0.000000266 -0.000001184 7 7 -0.000000258 0.000000250 0.000004358 8 7 -0.000000393 -0.000001538 0.000005016 9 7 0.000000063 0.000003287 0.000002482 10 6 0.000000070 0.000000048 -0.000000273 11 6 0.000000093 -0.000000490 -0.000002336 12 6 -0.000000203 -0.000001874 0.000001310 13 6 0.000000162 0.000000587 -0.000000956 14 6 0.000000304 0.000001484 -0.000003796 15 6 0.000000047 -0.000001349 -0.000001915 16 6 -0.000000065 -0.000001000 -0.000001668 17 6 0.000000185 0.000002620 -0.000000669 18 6 -0.000000180 -0.000001519 -0.000000939 19 6 -0.000000047 -0.000000572 -0.000002303 20 6 0.000000331 0.000003105 -0.000001044 21 6 -0.000000427 -0.000002628 0.000003528 22 6 -0.000000288 -0.000003681 -0.000001172 23 6 0.000000235 0.000001536 -0.000001991 24 6 -0.000000048 -0.000000511 -0.000000144 25 6 -0.000000128 -0.000000026 0.000005534 26 6 -0.000000130 -0.000001731 0.000000257 27 6 0.000000108 0.000001730 0.000000101 28 6 -0.000000130 -0.000000787 0.000001003 29 6 0.000000146 0.000002721 0.000000731 30 6 -0.000000048 0.000001449 0.000001278 31 6 0.000000561 0.000002564 0.000001669 32 1 -0.000000047 -0.000001751 -0.000003186 33 1 -0.000000266 -0.000001989 0.000001967 34 1 -0.000000339 -0.000003410 0.000000549 35 1 0.000000366 0.000002740 -0.000002984 36 1 0.000000344 0.000002100 -0.000004208 37 1 0.000000303 0.000001066 -0.000005296 38 1 0.000000082 0.000001923 0.000002171 39 1 0.000000351 0.000003841 0.000000071 40 1 -0.000000049 -0.000001815 -0.000002885 41 1 0.000000480 0.000004719 -0.000000839 42 1 -0.000000513 -0.000004080 0.000002691 43 1 -0.000000391 -0.000004978 -0.000001028 44 1 -0.000000165 0.000001217 0.000006783 45 1 -0.000000318 -0.000003453 0.000000058 46 1 0.000000247 0.000002668 -0.000000191 47 1 -0.000000189 -0.000001708 0.000001207 48 1 0.000000390 0.000004444 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000034 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 Trust test= 0.00D+00 RLast= 8.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00135 0.00237 0.00307 0.00483 0.00542 Eigenvalues --- 0.00733 0.01011 0.01325 0.01379 0.01542 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02819 0.03011 0.03914 Eigenvalues --- 0.04734 0.04963 0.05171 0.05477 0.05628 Eigenvalues --- 0.05668 0.05930 0.06112 0.06683 0.06913 Eigenvalues --- 0.07763 0.07941 0.08676 0.09253 0.12709 Eigenvalues --- 0.14274 0.15184 0.15673 0.15984 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16029 0.16060 0.16076 0.16388 0.17413 Eigenvalues --- 0.17941 0.18726 0.19712 0.20989 0.21996 Eigenvalues --- 0.22439 0.22818 0.23180 0.23584 0.23820 Eigenvalues --- 0.24139 0.24541 0.24593 0.24886 0.24972 Eigenvalues --- 0.25077 0.25530 0.26055 0.26368 0.27164 Eigenvalues --- 0.27625 0.28573 0.29424 0.30300 0.31646 Eigenvalues --- 0.32132 0.33241 0.33322 0.33880 0.34410 Eigenvalues --- 0.34493 0.34551 0.34671 0.34852 0.35229 Eigenvalues --- 0.35341 0.35383 0.35465 0.35533 0.35635 Eigenvalues --- 0.35661 0.35688 0.35952 0.36010 0.36341 Eigenvalues --- 0.36767 0.41022 0.41659 0.42455 0.42738 Eigenvalues --- 0.42833 0.43385 0.45233 0.45434 0.45772 Eigenvalues --- 0.46482 0.46715 0.47038 0.47265 0.47504 Eigenvalues --- 0.48099 0.48284 0.48586 0.49976 0.51437 Eigenvalues --- 0.52394 0.53115 0.54495 0.55198 0.59262 Eigenvalues --- 0.62200 0.64732 1.22277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.30843500D-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= 1.35367850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 0.00000 0.00000 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D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.442746D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030652 2.790690 -0.215343 8 7 0 -3.938274 3.410148 0.846286 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399940 2.371779 1.469665 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138316 -0.426534 1.262540 27 6 0 4.131930 -0.414769 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870530 2.347726 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905314 45 1 0 5.064207 -0.543965 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242962 -0.014509 1.340709 48 1 0 5.450961 0.006074 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053756 2.984335 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835112 4.799835 2.196684 9 N 9.349212 12.933415 15.822789 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731850 4.208838 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110557 5.013047 7.061837 28 C 6.062721 10.024849 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182440 11.784238 14.765685 8.563775 10.369621 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520075 5.199011 36 H 4.846372 3.915286 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637911 2.992528 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098985 6.059853 6.589620 44 H 7.884497 6.060817 6.605064 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917916 7.887941 46 H 4.927941 7.580336 10.212280 4.181628 6.528693 47 H 6.755973 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483573 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566538 17 C 5.484105 3.630466 4.466750 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983331 9.106195 4.835969 5.722200 28 C 4.879075 8.940558 10.899048 3.515385 7.935303 29 C 4.221949 8.043982 10.216555 3.514523 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066576 3.309070 3.924193 11.200955 2.202359 35 H 2.752060 5.345878 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036546 4.123306 9.901453 1.933710 39 H 5.242443 3.559117 4.831462 11.546912 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515591 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245135 9.945262 5.638850 7.038427 46 H 2.461048 6.383041 8.545061 5.654549 5.008136 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866121 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843054 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547613 6.332909 4.472196 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837437 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114127 4.741284 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128240 7.414607 5.156640 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477684 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803101 3.759309 10.793021 10.149143 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873928 11.218381 5.693945 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084468 5.554296 4.932954 36 H 3.347813 2.966997 5.334127 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308061 4.620577 7.161968 3.951118 5.121114 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147883 5.913411 5.173086 45 H 9.206927 9.459389 2.733616 10.582658 10.810459 46 H 7.470061 6.706899 2.674743 8.704364 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895630 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241949 0.000000 26 C 8.987507 3.009875 11.079727 1.404596 9.261155 27 C 8.382425 3.777856 9.803275 1.404065 8.287755 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312709 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230181 11.362726 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037582 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504448 36 H 5.949566 5.809697 4.298593 6.363690 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529825 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386070 4.187610 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565297 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873566 4.810226 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925978 2.148186 7.686448 47 H 10.907904 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226346 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236950 6.895098 6.474613 7.219554 34 H 6.980627 6.633673 8.245472 7.953394 8.685365 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284745 8.739641 7.524227 8.673953 37 H 6.527719 5.374630 7.590559 6.620329 7.638497 38 H 6.927982 5.495886 7.831753 6.592445 7.692279 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161096 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477180 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764437 10.700655 9.687609 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311897 4.500805 4.652688 3.455694 40 H 14.000617 4.536961 6.138541 4.707790 6.437473 41 H 13.013023 5.810846 6.567360 6.204318 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822036 6.887345 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720714 9.031955 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369632 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818874 7.355844 9.205077 11.167743 46 H 5.409716 4.672018 4.714838 6.089719 9.581677 47 H 9.745073 8.545818 8.813009 10.686410 13.296514 48 H 7.740582 6.970196 6.780479 8.170891 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171285 2.215357 10.154920 0.000000 46 H 8.520424 8.398584 4.799545 8.139926 4.297837 47 H 13.147960 11.231704 4.669500 11.549593 2.454409 48 H 10.575671 10.629219 6.335631 9.837462 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977578020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3117 1176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1271 576. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004149 -0.000002045 2 9 -0.000000182 -0.000003020 -0.000002010 3 9 0.000000283 0.000001964 -0.000002425 4 8 0.000000131 0.000001852 0.000000707 5 7 -0.000000242 -0.000001558 0.000002984 6 7 -0.000000004 -0.000000256 -0.000001212 7 7 -0.000000163 0.000000209 0.000004357 8 7 -0.000000383 -0.000001632 0.000005052 9 7 0.000000227 0.000003311 0.000002403 10 6 0.000000015 0.000000039 -0.000000276 11 6 0.000000051 -0.000000489 -0.000002340 12 6 -0.000000232 -0.000001892 0.000001297 13 6 0.000000101 0.000000568 -0.000000871 14 6 0.000000281 0.000001472 -0.000003797 15 6 -0.000000040 -0.000001361 -0.000001863 16 6 -0.000000024 -0.000000980 -0.000001732 17 6 0.000000236 0.000002614 -0.000000607 18 6 -0.000000120 -0.000001523 -0.000000866 19 6 0.000000020 -0.000000565 -0.000002262 20 6 0.000000337 0.000003117 -0.000001079 21 6 -0.000000397 -0.000002602 0.000003541 22 6 -0.000000282 -0.000003658 -0.000001193 23 6 0.000000214 0.000001515 -0.000001937 24 6 -0.000000027 -0.000000507 -0.000000155 25 6 -0.000000161 -0.000000004 0.000005551 26 6 -0.000000104 -0.000001715 0.000000252 27 6 0.000000185 0.000001736 0.000000080 28 6 -0.000000086 -0.000000742 0.000000786 29 6 0.000000324 0.000002728 0.000000838 30 6 0.000000123 0.000001481 0.000001176 31 6 -0.000000044 0.000002447 0.000001948 32 1 -0.000000036 -0.000001741 -0.000003202 33 1 -0.000000263 -0.000001969 0.000001966 34 1 -0.000000334 -0.000003382 0.000000508 35 1 0.000000369 0.000002740 -0.000002989 36 1 0.000000361 0.000002098 -0.000004204 37 1 0.000000308 0.000001059 -0.000005294 38 1 0.000000097 0.000001926 0.000002167 39 1 0.000000349 0.000003840 0.000000062 40 1 -0.000000047 -0.000001813 -0.000002890 41 1 0.000000467 0.000004725 -0.000000870 42 1 -0.000000475 -0.000004034 0.000002630 43 1 -0.000000408 -0.000004980 -0.000001059 44 1 -0.000000162 0.000001211 0.000006777 45 1 -0.000000331 -0.000003466 0.000000062 46 1 0.000000241 0.000002674 -0.000000189 47 1 -0.000000234 -0.000001727 0.000001216 48 1 0.000000353 0.000004441 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000019 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 Trust test= 0.00D+00 RLast= 6.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00239 0.00308 0.00483 0.00542 Eigenvalues --- 0.00732 0.01011 0.01326 0.01380 0.01541 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02434 0.02470 0.02819 0.03010 0.03916 Eigenvalues --- 0.04738 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05929 0.06108 0.06683 0.06920 Eigenvalues --- 0.07765 0.07941 0.08682 0.09256 0.12709 Eigenvalues --- 0.14281 0.15187 0.15677 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16025 Eigenvalues --- 0.16026 0.16058 0.16076 0.16390 0.17410 Eigenvalues --- 0.17936 0.18728 0.19707 0.21010 0.21995 Eigenvalues --- 0.22439 0.22819 0.23180 0.23586 0.23817 Eigenvalues --- 0.24137 0.24537 0.24595 0.24885 0.24972 Eigenvalues --- 0.25080 0.25530 0.26056 0.26366 0.27169 Eigenvalues --- 0.27614 0.28572 0.29429 0.30303 0.31638 Eigenvalues --- 0.32130 0.33232 0.33322 0.33878 0.34412 Eigenvalues --- 0.34492 0.34551 0.34668 0.34852 0.35224 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35633 Eigenvalues --- 0.35659 0.35687 0.35951 0.36010 0.36336 Eigenvalues --- 0.36768 0.40998 0.41677 0.42450 0.42639 Eigenvalues --- 0.42817 0.43399 0.45192 0.45444 0.45800 Eigenvalues --- 0.46504 0.46717 0.47040 0.47269 0.47508 Eigenvalues --- 0.48095 0.48282 0.48584 0.49964 0.51399 Eigenvalues --- 0.52377 0.53108 0.54476 0.55190 0.59250 Eigenvalues --- 0.62206 0.64670 1.22280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.39936960D-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= 1.35497547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.843214D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846284 9 7 0 8.794285 0.587413 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829452 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121720 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399939 2.371779 1.469663 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188475 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138317 -0.426537 1.262541 27 6 0 4.131929 -0.414766 -0.932654 28 6 0 6.369650 -0.127741 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171288 -2.524768 40 1 0 -5.976004 -1.369982 0.872876 41 1 0 -5.106238 -0.186499 -3.168899 42 1 0 -3.783538 1.870532 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189161 4.403554 -0.905317 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253682 -0.528096 -1.558716 47 1 0 7.242963 -0.014514 1.340709 48 1 0 5.450961 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944875 7 N 5.805593 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933413 15.822790 9.619166 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764467 3.431507 5.731849 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057955 6.174826 4.064918 2.089888 26 C 4.687810 8.733906 12.415670 6.486572 7.792072 27 C 4.985240 8.162212 11.110558 5.013047 7.061835 28 C 6.062721 10.024848 13.530480 7.443851 8.885620 29 C 6.297772 9.529274 12.338072 6.195649 8.250234 30 C 6.763725 10.391630 13.503821 7.325945 9.099166 31 C 8.182439 11.784236 14.765686 8.563776 10.369619 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169924 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900120 2.520075 5.199011 36 H 4.846371 3.915285 5.432175 3.124237 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637911 2.992531 5.760323 4.855219 2.130686 43 H 2.443901 6.818624 11.098985 6.059854 6.589620 44 H 7.884498 6.060819 6.605063 4.668828 3.130901 45 H 4.405046 8.662618 12.625256 6.917918 7.887944 46 H 4.927942 7.580335 10.212281 4.181626 6.528690 47 H 6.755972 10.860322 14.509675 8.450717 9.721870 48 H 7.127422 10.038426 12.483575 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600066 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862956 4.835584 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899049 3.515384 7.935304 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143237 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200954 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848404 2.036545 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831460 11.546914 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995639 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264604 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245138 9.945265 5.638850 7.038428 46 H 2.461048 6.383037 8.545057 5.654549 5.008134 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488154 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552241 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715596 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741283 22 C 6.649440 7.239774 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287644 9.147624 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218383 5.693945 13.172070 12.572914 32 H 2.772135 3.861110 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347813 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620576 7.161968 3.951119 5.121113 43 H 7.562597 8.271626 2.221464 8.915800 9.539925 44 H 5.448551 4.657880 8.147883 5.913412 5.173084 45 H 9.206927 9.459391 2.733616 10.582658 10.810461 46 H 7.470060 6.706899 2.674743 8.704364 8.043639 47 H 11.248065 11.131792 4.647522 12.615404 12.512361 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803276 1.404065 8.287753 28 C 10.113045 4.392573 12.197017 2.426397 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188767 6.037582 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680929 3.226358 39 H 4.611132 7.203523 3.373345 7.386072 4.187607 40 H 4.581816 8.530247 2.162902 10.014640 5.867473 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873566 4.810226 8.374184 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994406 2.702596 11.292864 2.164341 9.474745 46 H 7.864543 4.051346 8.925979 2.148186 7.686444 47 H 10.907905 5.048940 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226347 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236948 6.895099 6.474611 7.219553 34 H 6.980628 6.633671 8.245472 7.953393 8.685365 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590559 6.620331 7.638498 38 H 6.927984 5.495885 7.831755 6.592444 7.692280 39 H 8.742113 7.057005 9.650030 8.146787 9.392434 40 H 11.161096 10.312260 12.409100 11.648397 12.641516 41 H 11.164506 9.507715 12.112985 10.597560 11.862542 42 H 9.276510 8.867812 10.477180 10.116247 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764435 10.700656 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218727 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311897 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013025 5.810846 6.567360 6.204317 5.485128 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822039 6.887346 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720716 9.031955 8.214240 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944866 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550392 5.269132 4.181270 43 H 6.856009 5.696110 6.559568 8.254975 9.369630 44 H 7.140046 8.291946 3.748266 4.555940 6.652983 45 H 8.034730 6.818873 7.355846 9.205080 11.167742 46 H 5.409717 4.672021 4.714835 6.089720 9.581676 47 H 9.745073 8.545817 8.813011 10.686413 13.296513 48 H 7.740583 6.970198 6.780477 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522588 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171287 2.215357 10.154924 0.000000 46 H 8.520425 8.398581 4.799545 8.139922 4.297837 47 H 13.147963 11.231705 4.669500 11.549596 2.454409 48 H 10.575674 10.629216 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977876650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000310 -0.000004136 -0.000001967 2 9 -0.000000182 -0.000003041 -0.000001906 3 9 0.000000303 0.000001966 -0.000002414 4 8 0.000000131 0.000001799 0.000000703 5 7 -0.000000002 -0.000001556 0.000002864 6 7 0.000000031 -0.000000243 -0.000001207 7 7 -0.000000326 0.000000291 0.000004367 8 7 -0.000000346 -0.000001504 0.000004958 9 7 0.000000054 0.000003280 0.000002487 10 6 0.000000046 0.000000053 -0.000000281 11 6 0.000000024 -0.000000496 -0.000002373 12 6 -0.000000195 -0.000001910 0.000001315 13 6 0.000000150 0.000000587 -0.000000967 14 6 0.000000291 0.000001485 -0.000003800 15 6 0.000000075 -0.000001349 -0.000001916 16 6 -0.000000022 -0.000000972 -0.000001735 17 6 0.000000169 0.000002607 -0.000000646 18 6 -0.000000304 -0.000001539 -0.000000925 19 6 -0.000000058 -0.000000582 -0.000002254 20 6 0.000000395 0.000003118 -0.000001037 21 6 -0.000000567 -0.000002580 0.000003571 22 6 -0.000000278 -0.000003683 -0.000001173 23 6 0.000000224 0.000001542 -0.000002028 24 6 -0.000000046 -0.000000517 -0.000000050 25 6 -0.000000106 -0.000000095 0.000005579 26 6 0.000000019 -0.000001693 0.000000291 27 6 0.000000081 0.000001722 -0.000000013 28 6 -0.000000142 -0.000000753 0.000000808 29 6 0.000000350 0.000002739 0.000000773 30 6 -0.000000003 0.000001447 0.000001354 31 6 0.000000407 0.000002535 0.000001724 32 1 -0.000000046 -0.000001751 -0.000003179 33 1 -0.000000253 -0.000001982 0.000001975 34 1 -0.000000349 -0.000003410 0.000000555 35 1 0.000000371 0.000002743 -0.000002987 36 1 0.000000350 0.000002102 -0.000004202 37 1 0.000000308 0.000001059 -0.000005289 38 1 0.000000083 0.000001935 0.000002173 39 1 0.000000344 0.000003837 0.000000080 40 1 -0.000000053 -0.000001817 -0.000002875 41 1 0.000000472 0.000004719 -0.000000844 42 1 -0.000000501 -0.000004098 0.000002703 43 1 -0.000000409 -0.000004982 -0.000001049 44 1 -0.000000164 0.000001201 0.000006799 45 1 -0.000000347 -0.000003462 0.000000054 46 1 0.000000216 0.000002665 -0.000000192 47 1 -0.000000236 -0.000001723 0.000001209 48 1 0.000000351 0.000004440 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000037 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 Trust test= 0.00D+00 RLast= 5.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00242 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01326 0.01379 0.01542 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02332 Eigenvalues --- 0.02432 0.02470 0.02819 0.03010 0.03912 Eigenvalues --- 0.04735 0.04962 0.05176 0.05476 0.05629 Eigenvalues --- 0.05668 0.05929 0.06105 0.06687 0.06921 Eigenvalues --- 0.07764 0.07941 0.08689 0.09254 0.12710 Eigenvalues --- 0.14276 0.15194 0.15675 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16025 0.16057 0.16076 0.16391 0.17417 Eigenvalues --- 0.17941 0.18722 0.19714 0.21013 0.21994 Eigenvalues --- 0.22437 0.22822 0.23181 0.23587 0.23814 Eigenvalues --- 0.24134 0.24536 0.24598 0.24882 0.24972 Eigenvalues --- 0.25079 0.25530 0.26055 0.26351 0.27172 Eigenvalues --- 0.27620 0.28583 0.29421 0.30303 0.31627 Eigenvalues --- 0.32130 0.33230 0.33316 0.33878 0.34414 Eigenvalues --- 0.34492 0.34551 0.34668 0.34850 0.35221 Eigenvalues --- 0.35339 0.35382 0.35465 0.35533 0.35630 Eigenvalues --- 0.35658 0.35685 0.35954 0.36011 0.36338 Eigenvalues --- 0.36768 0.41018 0.41702 0.42430 0.42640 Eigenvalues --- 0.42849 0.43382 0.45143 0.45435 0.45790 Eigenvalues --- 0.46486 0.46716 0.47032 0.47273 0.47518 Eigenvalues --- 0.48102 0.48278 0.48594 0.49961 0.51317 Eigenvalues --- 0.52339 0.53099 0.54455 0.55216 0.59242 Eigenvalues --- 0.62221 0.64653 1.22339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.31067943D-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= 1.35142631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.468233D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590360 2 9 0 -3.561560 -1.046824 1.719227 3 9 0 -6.947958 -0.992619 -1.521403 4 8 0 -0.807808 0.398152 -1.194909 5 7 0 -2.256766 1.996807 0.866904 6 7 0 1.600790 -1.023311 0.196126 7 7 0 -2.030649 2.790691 -0.215339 8 7 0 -3.938274 3.410146 0.846287 9 7 0 8.794283 0.587413 -1.735574 10 6 0 -1.523847 -0.145814 -0.105965 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428045 0.829449 1.089775 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309156 0.857985 16 6 0 -3.939319 -0.824013 0.435020 17 6 0 -3.439399 -0.163291 -1.786867 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034816 0.121715 20 6 0 -4.766098 -0.362164 -2.155101 21 6 0 -3.399941 2.371776 1.469666 22 6 0 2.418164 -1.093337 2.365033 23 6 0 -5.660590 -0.795966 -1.188480 24 6 0 3.998430 -0.576513 0.455658 25 6 0 -3.068443 3.618055 -0.172503 26 6 0 5.138314 -0.426524 1.262540 27 6 0 4.131931 -0.414779 -0.932657 28 6 0 6.369647 -0.127728 0.707301 29 6 0 5.358911 -0.115985 -1.500381 30 6 0 6.490981 0.030038 -0.683442 31 6 0 7.755489 0.336299 -1.260648 32 1 0 -1.480910 -1.969991 1.007474 33 1 0 -0.388116 1.150029 1.199540 34 1 0 -1.755027 0.369027 2.022857 35 1 0 -0.120091 -1.965631 -1.733754 36 1 0 -1.752159 -2.572909 -1.399520 37 1 0 -0.343171 -3.381838 -0.694656 38 1 0 -1.067676 1.334297 -1.263727 39 1 0 -2.718106 0.171290 -2.524767 40 1 0 -5.976006 -1.369980 0.872871 41 1 0 -5.106233 -0.186495 -3.168903 42 1 0 -3.783542 1.870526 2.347726 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189157 4.403556 -0.905309 45 1 0 5.064204 -0.543946 2.339123 46 1 0 3.253685 -0.528119 -1.558719 47 1 0 7.242958 -0.014490 1.340709 48 1 0 5.450963 0.006056 -2.574484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497805 4.261842 6.304149 0.000000 5 N 4.899465 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123600 4.944875 7 N 5.805590 4.562099 6.340281 2.859919 1.361114 8 N 6.986643 4.557249 5.835109 4.799834 2.196684 9 N 9.349212 12.933416 15.822786 9.619163 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503008 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372198 2.818297 5.004316 15 C 1.755707 4.177090 7.841719 2.980826 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291454 9.970651 4.342716 5.732533 19 C 6.532892 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731847 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030370 5.800719 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131277 5.174386 6.776324 25 C 6.931903 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415667 6.486564 7.792064 27 C 4.985240 8.162216 11.110557 5.013048 7.061842 28 C 6.062722 10.024850 13.530476 7.443844 8.885613 29 C 6.297773 9.529278 12.338070 6.195650 8.250241 30 C 6.763726 10.391632 13.503818 7.325942 9.099166 31 C 8.182440 11.784239 14.765683 8.563773 10.369620 32 H 2.792865 2.384939 6.102384 3.303280 4.044403 33 H 3.169920 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915284 5.432173 3.124239 5.125778 37 H 3.965029 4.651575 7.072136 3.841154 5.918626 38 H 5.097768 4.559299 6.329191 0.973979 2.528328 39 H 6.397133 4.495186 4.500342 2.338638 3.879275 40 H 6.953927 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992527 5.760320 4.855218 2.130686 43 H 2.443901 6.818628 11.098986 6.059850 6.589618 44 H 7.884495 6.060818 6.605063 4.668828 3.130900 45 H 4.405046 8.662618 12.625253 6.917908 7.887930 46 H 4.927942 7.580339 10.212281 4.181634 6.528703 47 H 6.755973 10.860322 14.509670 8.450708 9.721860 48 H 7.127422 10.038430 12.483573 6.420995 8.672677 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294805 0.000000 10 C 3.259543 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134710 11.886404 1.529507 14 C 2.976526 5.407414 6.876422 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484104 3.630466 4.466747 12.256801 2.548544 18 C 1.377974 6.117373 7.906020 6.863426 4.428344 19 C 6.873089 5.025309 4.696937 14.280697 3.858752 20 C 6.819285 4.602809 4.891211 13.600061 3.841609 21 C 6.177041 2.211265 1.325373 12.734074 3.512919 22 C 2.318871 6.444837 7.936765 7.764973 4.747956 23 C 7.395705 5.194957 4.979762 14.531222 4.325179 24 C 2.452685 6.938162 8.890292 5.399670 5.567447 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995538 9.862948 4.835584 6.807055 27 C 2.837452 6.983335 9.106201 4.835969 5.722201 28 C 4.879075 8.940549 10.899041 3.515384 7.935300 29 C 4.221949 8.043986 10.216560 3.514522 7.022653 30 C 5.079090 8.969866 11.069532 2.592847 8.037529 31 C 6.469239 10.143235 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924193 11.200957 2.202359 35 H 2.752060 5.345878 7.080544 9.272762 2.816375 36 H 4.023631 5.499822 6.754235 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848402 2.036545 4.123304 9.901450 1.933710 39 H 5.242441 3.559117 4.831460 11.546908 2.716139 40 H 7.614854 5.836200 5.196409 15.126032 4.720003 41 H 7.550353 5.200614 5.515588 13.995633 4.713463 42 H 6.480332 3.238616 2.156082 13.286136 3.897748 43 H 3.361928 7.264600 8.658296 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245121 9.945250 5.638850 7.038422 46 H 2.461048 6.383052 8.545072 5.654549 5.008140 47 H 5.844814 9.812753 11.704381 3.497487 8.886337 48 H 4.853835 8.324319 10.556859 3.495645 7.400313 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896800 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842316 20 C 4.741350 4.805389 2.441104 4.652800 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528274 24 C 4.932429 5.641406 7.049969 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687629 8.310156 6.611697 4.721863 27 C 5.227046 6.045797 7.131985 5.283651 4.131765 28 C 7.355671 7.865525 9.434801 7.672028 5.972255 29 C 6.590749 7.325676 8.410758 6.556567 5.515998 30 C 7.549329 8.154405 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493661 41 H 5.621537 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866121 3.708867 6.203378 5.552242 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752509 8.532573 6.954188 4.842847 46 H 4.582163 5.547622 6.332912 4.472192 3.733362 47 H 8.292694 8.715589 10.397204 8.667880 6.866072 48 H 7.060873 7.837443 8.700671 6.854965 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785489 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125637 2.427381 0.000000 21 C 3.402130 4.127121 6.924966 4.114125 4.741281 22 C 6.649441 7.239772 1.376703 8.010792 8.519381 23 C 2.366287 2.385798 8.641046 1.387354 1.386599 24 C 7.941633 7.779522 1.463879 9.287644 9.147621 25 C 4.567217 4.128239 7.414605 5.156640 4.759713 26 C 9.123936 9.107433 2.503358 10.490176 10.477681 27 C 8.196529 7.623513 2.482287 9.483034 8.981763 28 C 10.336041 10.121242 3.772444 11.691495 11.500137 29 C 9.523873 8.803100 3.759310 10.793022 10.149142 30 C 10.524804 9.993366 4.270600 11.838381 11.359641 31 C 11.873927 11.218379 5.693945 13.172070 12.572910 32 H 2.772137 3.861111 4.307455 4.003826 4.835230 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537992 3.777440 4.084468 5.554295 4.932953 36 H 3.347811 2.966997 5.334127 4.131388 3.813414 37 H 4.555318 4.597673 4.284893 5.519712 5.551002 38 H 3.973710 2.853334 4.934911 5.020711 4.165436 39 H 3.352958 1.084760 6.559274 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883592 3.402243 1.083672 42 H 3.308059 4.620574 7.161969 3.951115 5.121110 43 H 7.562599 8.271625 2.221464 8.915803 9.539925 44 H 5.448550 4.657882 8.147880 5.913412 5.173085 45 H 9.206925 9.459384 2.733616 10.582657 10.810455 46 H 7.470063 6.706901 2.674743 8.704366 8.043639 47 H 11.248063 11.131785 4.647523 12.615402 12.512354 48 H 9.895631 8.926789 4.628930 11.105513 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712840 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664147 5.218718 8.241946 0.000000 26 C 8.987502 3.009875 11.079725 1.404596 9.261146 27 C 8.382430 3.777856 9.803275 1.404065 8.287760 28 C 10.113040 4.392573 12.197013 2.426398 10.192276 29 C 9.577454 4.954255 11.044866 2.426744 9.312713 30 C 10.389896 5.209895 12.190078 2.806824 10.223380 31 C 11.663679 6.608817 13.463967 4.230181 11.362724 32 H 4.769407 4.220695 4.865210 5.680621 5.927804 33 H 3.261399 3.777072 6.106433 4.772430 3.893303 34 H 2.650051 4.435213 5.188768 6.037584 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949565 5.809698 4.298592 6.363691 6.447186 37 H 6.865290 4.714224 5.933426 5.295523 7.529824 38 H 3.739954 5.586805 5.063451 5.680925 3.226358 39 H 4.611131 7.203520 3.373345 7.386068 4.187609 40 H 4.581814 8.530250 2.162902 10.014641 5.867472 41 H 5.565294 9.384208 2.144957 9.807367 5.254103 42 H 1.081383 6.873568 4.810222 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938023 8.440640 44 H 3.132581 8.506058 5.763957 8.849561 1.081013 45 H 8.994395 2.702597 11.292860 2.164341 9.474727 46 H 7.864556 4.051346 8.925979 2.148186 7.686459 47 H 10.907896 5.048940 13.172283 3.409714 11.036765 48 H 10.014504 5.899607 11.226347 3.410425 9.560143 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069405 7.517302 8.391088 33 H 5.747253 5.236956 6.895094 6.474619 7.219554 34 H 6.980626 6.633678 8.245471 7.953399 8.685367 35 H 6.244794 4.596367 7.173098 5.787496 6.985135 36 H 7.692344 6.284744 8.739642 7.524226 8.673953 37 H 6.527724 5.374627 7.590563 6.620326 7.638498 38 H 6.927975 5.495888 7.831746 6.592446 7.692276 39 H 8.742106 7.057003 9.650023 8.146785 9.392428 40 H 11.161097 10.312261 12.409101 11.648399 12.641516 41 H 11.164500 9.507712 12.112979 10.597556 11.862537 42 H 9.276507 8.867820 10.477178 10.116254 10.869277 43 H 2.893369 4.318028 4.226338 5.310344 5.280368 44 H 9.867929 8.764441 10.700644 9.687613 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545934 3.311437 0.000000 34 H 10.061431 2.564594 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550897 4.311898 4.500805 4.652687 3.455693 40 H 14.000617 4.536962 6.138541 4.707789 6.437472 41 H 13.013019 5.810847 6.567360 6.204317 5.485125 42 H 12.187020 4.674180 3.656004 2.544585 6.692940 43 H 6.607764 5.156997 4.584939 5.190088 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829745 5.822026 6.887340 6.744363 46 H 4.593725 5.575010 4.866918 6.222520 3.671436 47 H 2.674471 8.946559 7.720707 9.031952 8.214242 48 H 2.673213 8.048978 7.046047 8.555325 5.969172 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944864 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157311 6.977075 4.550391 5.269131 4.181266 43 H 6.856009 5.696111 6.559564 8.254972 9.369634 44 H 7.140047 8.291947 3.748266 4.555942 6.652983 45 H 8.034734 6.818882 7.355833 9.205071 11.167742 46 H 5.409712 4.672011 4.714846 6.089721 9.581678 47 H 9.745076 8.545823 8.812999 10.686403 13.296513 48 H 7.740580 6.970191 6.780484 8.170891 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423554 7.522590 0.000000 44 H 5.465126 4.165545 9.284426 0.000000 45 H 11.571686 9.171278 2.215357 10.154904 0.000000 46 H 8.520424 8.398593 4.799545 8.139937 4.297837 47 H 13.147955 11.231699 4.669500 11.549578 2.454409 48 H 10.575671 10.629227 6.335631 9.837471 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978349035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2645 2159. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000004142 -0.000002080 2 9 -0.000000209 -0.000003003 -0.000002099 3 9 0.000000251 0.000001963 -0.000002445 4 8 0.000000126 0.000001852 0.000000695 5 7 -0.000000441 -0.000001554 0.000003145 6 7 0.000000022 -0.000000253 -0.000001183 7 7 -0.000000073 0.000000116 0.000004381 8 7 -0.000000349 -0.000001760 0.000005145 9 7 0.000000309 0.000003326 0.000002361 10 6 0.000000003 0.000000037 -0.000000261 11 6 0.000000076 -0.000000509 -0.000002333 12 6 -0.000000244 -0.000001850 0.000001286 13 6 0.000000045 0.000000523 -0.000000796 14 6 0.000000279 0.000001477 -0.000003789 15 6 -0.000000154 -0.000001375 -0.000001838 16 6 -0.000000019 -0.000000987 -0.000001734 17 6 0.000000320 0.000002622 -0.000000549 18 6 0.000000055 -0.000001487 -0.000000833 19 6 0.000000102 -0.000000550 -0.000002251 20 6 0.000000284 0.000003119 -0.000001138 21 6 -0.000000263 -0.000002623 0.000003468 22 6 -0.000000273 -0.000003650 -0.000001263 23 6 0.000000215 0.000001493 -0.000001848 24 6 -0.000000020 -0.000000506 -0.000000214 25 6 -0.000000249 0.000000139 0.000005481 26 6 -0.000000317 -0.000001750 0.000000218 27 6 0.000000196 0.000001723 0.000000217 28 6 -0.000000092 -0.000000770 0.000000974 29 6 0.000000124 0.000002699 0.000000792 30 6 0.000000121 0.000001487 0.000001072 31 6 0.000000019 0.000002471 0.000001929 32 1 -0.000000020 -0.000001741 -0.000003214 33 1 -0.000000270 -0.000001968 0.000001967 34 1 -0.000000326 -0.000003367 0.000000476 35 1 0.000000366 0.000002738 -0.000002991 36 1 0.000000363 0.000002096 -0.000004204 37 1 0.000000308 0.000001060 -0.000005299 38 1 0.000000104 0.000001925 0.000002155 39 1 0.000000361 0.000003847 0.000000039 40 1 -0.000000040 -0.000001809 -0.000002904 41 1 0.000000459 0.000004728 -0.000000888 42 1 -0.000000446 -0.000003983 0.000002560 43 1 -0.000000410 -0.000004981 -0.000001075 44 1 -0.000000162 0.000001235 0.000006752 45 1 -0.000000313 -0.000003467 0.000000051 46 1 0.000000281 0.000002683 -0.000000177 47 1 -0.000000173 -0.000001718 0.000001241 48 1 0.000000372 0.000004445 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000029 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 Trust test= 0.00D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00240 0.00306 0.00483 0.00540 Eigenvalues --- 0.00731 0.01010 0.01328 0.01379 0.01541 Eigenvalues --- 0.01632 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02330 Eigenvalues --- 0.02434 0.02470 0.02819 0.03010 0.03918 Eigenvalues --- 0.04738 0.04962 0.05178 0.05476 0.05629 Eigenvalues --- 0.05668 0.05928 0.06115 0.06686 0.06925 Eigenvalues --- 0.07764 0.07940 0.08694 0.09257 0.12707 Eigenvalues --- 0.14281 0.15197 0.15682 0.15984 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16025 Eigenvalues --- 0.16027 0.16056 0.16075 0.16391 0.17405 Eigenvalues --- 0.17937 0.18727 0.19708 0.21028 0.21996 Eigenvalues --- 0.22443 0.22821 0.23176 0.23588 0.23816 Eigenvalues --- 0.24130 0.24534 0.24595 0.24881 0.24971 Eigenvalues --- 0.25082 0.25527 0.26055 0.26361 0.27187 Eigenvalues --- 0.27606 0.28580 0.29424 0.30301 0.31628 Eigenvalues --- 0.32141 0.33230 0.33318 0.33873 0.34412 Eigenvalues --- 0.34491 0.34551 0.34667 0.34850 0.35218 Eigenvalues --- 0.35339 0.35383 0.35466 0.35533 0.35626 Eigenvalues --- 0.35659 0.35683 0.35947 0.36009 0.36317 Eigenvalues --- 0.36779 0.40998 0.41673 0.42453 0.42637 Eigenvalues --- 0.42828 0.43394 0.45166 0.45446 0.45817 Eigenvalues --- 0.46521 0.46713 0.47032 0.47295 0.47521 Eigenvalues --- 0.48092 0.48276 0.48594 0.49956 0.51352 Eigenvalues --- 0.52380 0.53098 0.54474 0.55184 0.59237 Eigenvalues --- 0.62216 0.64634 1.22281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.84015448D-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= 1.35604280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.371097D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455997 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992625 -1.521397 4 8 0 -0.807810 0.398152 -1.194912 5 7 0 -2.256767 1.996809 0.866899 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030652 2.790690 -0.215346 8 7 0 -3.938274 3.410149 0.846283 9 7 0 8.794285 0.587412 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501016 0.250458 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410790 -0.970513 15 6 0 0.517353 -1.309153 0.857985 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271886 -1.034819 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371780 1.469663 22 6 0 2.418164 -1.093335 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998431 -0.576513 0.455660 25 6 0 -3.068445 3.618055 -0.172510 26 6 0 5.138318 -0.426539 1.262540 27 6 0 4.131929 -0.414764 -0.932654 28 6 0 6.369651 -0.127744 0.707302 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030037 -0.683440 31 6 0 7.755491 0.336298 -1.260645 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388116 1.150033 1.199536 34 1 0 -1.755027 0.369031 2.022854 35 1 0 -0.120090 -1.965630 -1.733754 36 1 0 -1.752158 -2.572909 -1.399519 37 1 0 -0.343168 -3.381837 -0.694655 38 1 0 -1.067679 1.334297 -1.263731 39 1 0 -2.718110 0.171288 -2.524767 40 1 0 -5.976004 -1.369984 0.872875 41 1 0 -5.106238 -0.186500 -3.168900 42 1 0 -3.783539 1.870533 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189161 4.403554 -0.905318 45 1 0 5.064209 -0.543974 2.339122 46 1 0 3.253681 -0.528093 -1.558716 47 1 0 7.242964 -0.014518 1.340709 48 1 0 5.450960 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944876 7 N 5.805593 4.562101 6.340280 2.859918 1.361114 8 N 6.986644 4.557253 5.835112 4.799834 2.196684 9 N 9.349212 12.933414 15.822790 9.619167 11.440499 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342720 5.732535 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431510 5.731850 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030374 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174390 6.776326 25 C 6.931905 5.057957 6.174827 4.064917 2.089888 26 C 4.687810 8.733907 12.415670 6.486573 7.792075 27 C 4.985240 8.162212 11.110558 5.013047 7.061835 28 C 6.062721 10.024849 13.530480 7.443852 8.885623 29 C 6.297772 9.529275 12.338072 6.195649 8.250235 30 C 6.763725 10.391630 13.503821 7.325946 9.099168 31 C 8.182439 11.784237 14.765686 8.563776 10.369621 32 H 2.792864 2.384936 6.102382 3.303280 4.044404 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520074 5.199010 36 H 4.846372 3.915284 5.432174 3.124238 5.125779 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992534 5.760324 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059854 6.589621 44 H 7.884498 6.060820 6.605064 4.668827 3.130900 45 H 4.405045 8.662619 12.625257 6.917920 7.887947 46 H 4.927941 7.580334 10.212280 4.181626 6.528689 47 H 6.755972 10.860323 14.509675 8.450718 9.721874 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151000 13.294807 0.000000 10 C 3.259543 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545998 13 C 4.680499 3.328903 4.134712 11.886407 1.529507 14 C 2.976526 5.407413 6.876424 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139091 4.254089 12.994162 2.566538 17 C 5.484106 3.630464 4.466748 12.256806 2.548544 18 C 1.377974 6.117377 7.906022 6.863426 4.428346 19 C 6.873089 5.025309 4.696941 14.280698 3.858752 20 C 6.819287 4.602807 4.891213 13.600066 3.841609 21 C 6.177041 2.211265 1.325373 12.734074 3.512920 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979765 14.531225 4.325179 24 C 2.452685 6.938166 8.890295 5.399670 5.567449 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995551 9.862959 4.835584 6.807060 27 C 2.837452 6.983329 9.106193 4.835969 5.722199 28 C 4.879075 8.940561 10.899052 3.515384 7.935305 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969870 11.069534 2.592847 8.037531 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656495 2.161814 34 H 4.066577 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016561 3.494626 38 H 3.848404 2.036544 4.123305 9.901454 1.933710 39 H 5.242445 3.559114 4.831459 11.546914 2.716139 40 H 7.614853 5.836201 5.196414 15.126032 4.720002 41 H 7.550356 5.200612 5.515588 13.995639 4.713463 42 H 6.480332 3.238616 2.156081 13.286135 3.897750 43 H 3.361928 7.264605 8.658299 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245141 9.945268 5.638850 7.038429 46 H 2.461048 6.383036 8.545056 5.654549 5.008134 47 H 5.844814 9.812770 11.704396 3.497487 8.886344 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465132 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641407 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180392 26 C 6.160018 6.687637 8.310161 6.611694 4.721863 27 C 5.227046 6.045792 7.131984 5.283654 4.131765 28 C 7.355671 7.865531 9.434805 7.672026 5.972255 29 C 6.590749 7.325671 8.410758 6.556569 5.515998 30 C 7.549329 8.154406 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793644 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941371 2.866121 3.708871 6.203381 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752522 8.532579 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715599 10.397210 8.667876 6.866072 48 H 7.060872 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741283 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147624 25 C 4.567219 4.128238 7.414608 5.156642 4.759713 26 C 9.123938 9.107439 2.503358 10.490178 10.477687 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121248 3.772444 11.691497 11.500143 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524805 9.993370 4.270600 11.838381 11.359645 31 C 11.873928 11.218383 5.693945 13.172071 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237146 5.201587 35 H 4.537993 3.777442 4.084468 5.554295 4.932955 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284891 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620576 7.161970 3.951121 5.121113 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147883 5.913413 5.173084 45 H 9.206928 9.459392 2.733616 10.582659 10.810462 46 H 7.470060 6.706899 2.674743 8.704363 8.043638 47 H 11.248066 11.131792 4.647522 12.615405 12.512362 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712843 8.830750 0.000000 24 C 8.028483 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241950 0.000000 26 C 8.987511 3.009875 11.079729 1.404596 9.261159 27 C 8.382423 3.777856 9.803276 1.404065 8.287753 28 C 10.113048 4.392573 12.197017 2.426397 10.192289 29 C 9.577448 4.954255 11.044867 2.426744 9.312707 30 C 10.389897 5.209895 12.190081 2.806824 10.223384 31 C 11.663679 6.608817 13.463970 4.230180 11.362727 32 H 4.769409 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106433 4.772432 3.893302 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363690 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739955 5.586809 5.063452 5.680929 3.226358 39 H 4.611131 7.203523 3.373345 7.386073 4.187606 40 H 4.581818 8.530248 2.162902 10.014640 5.867474 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873568 4.810227 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440644 44 H 3.132582 8.506062 5.763957 8.849565 1.081013 45 H 8.994410 2.702596 11.292865 2.164341 9.474748 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907909 5.048939 13.172289 3.409714 11.036784 48 H 10.014492 5.899607 11.226347 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747262 5.236949 6.895102 6.474613 7.219555 34 H 6.980631 6.633673 8.245475 7.953395 8.685367 35 H 6.244792 4.596369 7.173097 5.787499 6.985136 36 H 7.692341 6.284746 8.739640 7.524228 8.673953 37 H 6.527717 5.374631 7.590557 6.620330 7.638496 38 H 6.927985 5.495885 7.831756 6.592444 7.692281 39 H 8.742114 7.057005 9.650031 8.146787 9.392434 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164506 9.507715 12.112986 10.597559 11.862543 42 H 9.276513 8.867813 10.477183 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867944 8.764434 10.700659 9.687607 10.624597 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545934 3.311438 0.000000 34 H 10.061431 2.564596 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513054 1.773174 37 H 8.929342 2.486968 4.912008 4.842232 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465308 39 H 10.550903 4.311898 4.500805 4.652686 3.455696 40 H 14.000617 4.536959 6.138541 4.707789 6.437472 41 H 13.013025 5.810847 6.567360 6.204316 5.485128 42 H 12.187019 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822042 6.887350 6.744359 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674472 8.946557 7.720719 9.031959 8.214239 48 H 2.673213 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550392 5.269132 4.181272 43 H 6.856009 5.696109 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034729 6.818871 7.355848 9.205081 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581676 47 H 9.745072 8.545815 8.813013 10.686413 13.296514 48 H 7.740583 6.970198 6.780477 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171291 2.215356 10.154928 0.000000 46 H 8.520424 8.398581 4.799544 8.139920 4.297837 47 H 13.147964 11.231709 4.669500 11.549599 2.454410 48 H 10.575673 10.629217 6.335630 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976693572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000316 -0.000004121 -0.000002056 2 9 -0.000000223 -0.000002986 -0.000002120 3 9 0.000000266 0.000001967 -0.000002447 4 8 0.000000166 0.000001825 0.000000690 5 7 -0.000000426 -0.000001572 0.000003219 6 7 0.000000094 -0.000000230 -0.000001220 7 7 -0.000000091 0.000000057 0.000004412 8 7 -0.000000346 -0.000001692 0.000005158 9 7 0.000000263 0.000003342 0.000002386 10 6 0.000000007 0.000000044 -0.000000266 11 6 0.000000074 -0.000000463 -0.000002334 12 6 -0.000000234 -0.000001807 0.000001300 13 6 0.000000044 0.000000514 -0.000000798 14 6 0.000000300 0.000001474 -0.000003796 15 6 -0.000000131 -0.000001427 -0.000001803 16 6 -0.000000069 -0.000001003 -0.000001656 17 6 0.000000326 0.000002630 -0.000000575 18 6 0.000000063 -0.000001471 -0.000000858 19 6 0.000000127 -0.000000543 -0.000002268 20 6 0.000000258 0.000003118 -0.000001156 21 6 -0.000000194 -0.000002662 0.000003349 22 6 -0.000000290 -0.000003683 -0.000001304 23 6 0.000000211 0.000001486 -0.000001829 24 6 -0.000000066 -0.000000495 -0.000000249 25 6 -0.000000328 0.000000203 0.000005455 26 6 -0.000000450 -0.000001798 0.000000198 27 6 0.000000149 0.000001719 0.000000360 28 6 -0.000000102 -0.000000800 0.000001216 29 6 -0.000000082 0.000002682 0.000000661 30 6 0.000000036 0.000001488 0.000001098 31 6 0.000000377 0.000002503 0.000001770 32 1 -0.000000025 -0.000001737 -0.000003198 33 1 -0.000000255 -0.000002001 0.000001967 34 1 -0.000000315 -0.000003393 0.000000494 35 1 0.000000371 0.000002739 -0.000002993 36 1 0.000000353 0.000002102 -0.000004203 37 1 0.000000307 0.000001060 -0.000005293 38 1 0.000000087 0.000001927 0.000002156 39 1 0.000000365 0.000003853 0.000000031 40 1 -0.000000047 -0.000001807 -0.000002912 41 1 0.000000471 0.000004727 -0.000000879 42 1 -0.000000461 -0.000004017 0.000002569 43 1 -0.000000439 -0.000004981 -0.000001070 44 1 -0.000000156 0.000001238 0.000006757 45 1 -0.000000266 -0.000003435 0.000000026 46 1 0.000000307 0.000002677 -0.000000193 47 1 -0.000000129 -0.000001699 0.000001232 48 1 0.000000419 0.000004449 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000044 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 Trust test= 0.00D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00241 0.00303 0.00483 0.00541 Eigenvalues --- 0.00732 0.01011 0.01328 0.01379 0.01542 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02434 0.02470 0.02819 0.03011 0.03917 Eigenvalues --- 0.04734 0.04963 0.05180 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06111 0.06684 0.06925 Eigenvalues --- 0.07757 0.07940 0.08699 0.09254 0.12709 Eigenvalues --- 0.14297 0.15185 0.15678 0.15984 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16031 0.16056 0.16072 0.16392 0.17402 Eigenvalues --- 0.17944 0.18720 0.19725 0.21015 0.21995 Eigenvalues --- 0.22447 0.22809 0.23177 0.23586 0.23818 Eigenvalues --- 0.24128 0.24542 0.24593 0.24880 0.24972 Eigenvalues --- 0.25077 0.25530 0.26055 0.26387 0.27183 Eigenvalues --- 0.27603 0.28583 0.29421 0.30299 0.31655 Eigenvalues --- 0.32140 0.33225 0.33302 0.33869 0.34411 Eigenvalues --- 0.34491 0.34551 0.34667 0.34848 0.35215 Eigenvalues --- 0.35343 0.35383 0.35465 0.35534 0.35632 Eigenvalues --- 0.35659 0.35683 0.35947 0.36008 0.36296 Eigenvalues --- 0.36775 0.40999 0.41640 0.42463 0.42683 Eigenvalues --- 0.42849 0.43390 0.45232 0.45441 0.45800 Eigenvalues --- 0.46518 0.46714 0.47022 0.47282 0.47512 Eigenvalues --- 0.48102 0.48279 0.48564 0.49954 0.51411 Eigenvalues --- 0.52421 0.53109 0.54492 0.55157 0.59207 Eigenvalues --- 0.62194 0.64673 1.22247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.18712048D-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= 1.34920944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68976 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.381507D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947960 -0.992623 -1.521397 4 8 0 -0.807810 0.398152 -1.194913 5 7 0 -2.256767 1.996808 0.866901 6 7 0 1.600790 -1.023309 0.196125 7 7 0 -2.030653 2.790690 -0.215344 8 7 0 -3.938274 3.410148 0.846288 9 7 0 8.794286 0.587411 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970515 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895048 1.030121 19 6 0 -5.271887 -1.034817 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399939 2.371778 1.469666 22 6 0 2.418163 -1.093335 2.365033 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068446 3.618055 -0.172506 26 6 0 5.138316 -0.426534 1.262541 27 6 0 4.131930 -0.414770 -0.932655 28 6 0 6.369650 -0.127738 0.707303 29 6 0 5.358911 -0.115977 -1.500379 30 6 0 6.490982 0.030037 -0.683439 31 6 0 7.755492 0.336298 -1.260645 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388115 1.150033 1.199534 34 1 0 -1.755024 0.369030 2.022854 35 1 0 -0.120090 -1.965630 -1.733756 36 1 0 -1.752158 -2.572908 -1.399521 37 1 0 -0.343169 -3.381837 -0.694657 38 1 0 -1.067679 1.334297 -1.263732 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872876 41 1 0 -5.106237 -0.186501 -3.168901 42 1 0 -3.783537 1.870530 2.347727 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189163 4.403555 -0.905313 45 1 0 5.064207 -0.543964 2.339123 46 1 0 3.253684 -0.528103 -1.558717 47 1 0 7.242962 -0.014508 1.340710 48 1 0 5.450962 0.006072 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053756 2.984335 0.000000 6 N 2.573566 5.382400 8.719631 3.123603 4.944876 7 N 5.805592 4.562097 6.340280 2.859920 1.361114 8 N 6.986641 4.557247 5.835112 4.799836 2.196684 9 N 9.349213 12.933415 15.822790 9.619167 11.440499 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377915 2.386864 3.823046 12 C 3.503009 2.910067 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312782 17 C 6.203422 3.617768 3.615003 2.755160 3.620380 18 C 2.543067 6.291452 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581923 21 C 5.764465 3.431504 5.731850 4.208838 1.345649 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131279 5.174389 6.776325 25 C 6.931904 5.057952 6.174827 4.064919 2.089888 26 C 4.687810 8.733906 12.415669 6.486571 7.792070 27 C 4.985240 8.162214 11.110558 5.013049 7.061838 28 C 6.062721 10.024849 13.530479 7.443851 8.885619 29 C 6.297772 9.529276 12.338072 6.195651 8.250237 30 C 6.763725 10.391631 13.503821 7.325946 9.099168 31 C 8.182440 11.784238 14.765687 8.563777 10.369622 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900120 2.520074 5.199011 36 H 4.846372 3.915287 5.432174 3.124237 5.125779 37 H 3.965028 4.651577 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879277 40 H 6.953923 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401298 42 H 5.637909 2.992528 5.760325 4.855219 2.130685 43 H 2.443901 6.818625 11.098984 6.059853 6.589619 44 H 7.884497 6.060816 6.605063 4.668829 3.130901 45 H 4.405045 8.662618 12.625255 6.917916 7.887940 46 H 4.927941 7.580337 10.212282 4.181630 6.528695 47 H 6.755972 10.860322 14.509674 8.450716 9.721869 48 H 7.127422 10.038428 12.483576 6.420994 8.672671 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151002 13.294808 0.000000 10 C 3.259544 2.981923 4.402397 10.471729 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545997 13 C 4.680499 3.328903 4.134712 11.886407 1.529507 14 C 2.976527 5.407413 6.876424 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539501 16 C 5.548837 4.139088 4.254086 12.994163 2.566539 17 C 5.484106 3.630466 4.466751 12.256806 2.548544 18 C 1.377974 6.117377 7.906021 6.863426 4.428346 19 C 6.873089 5.025307 4.696939 14.280699 3.858752 20 C 6.819287 4.602808 4.891215 13.600067 3.841609 21 C 6.177040 2.211264 1.325373 12.734074 3.512920 22 C 2.318871 6.444840 7.936765 7.764973 4.747956 23 C 7.395706 5.194956 4.979765 14.531226 4.325179 24 C 2.452685 6.938166 8.890294 5.399670 5.567449 25 C 6.593931 1.327924 1.355642 12.343111 4.069019 26 C 3.742655 7.995548 9.862955 4.835584 6.807058 27 C 2.837452 6.983333 9.106197 4.835970 5.722200 28 C 4.879075 8.940559 10.899048 3.515385 7.935303 29 C 4.221949 8.043984 10.216557 3.514523 7.022652 30 C 5.079089 8.969871 11.069535 2.592847 8.037531 31 C 6.469239 10.143240 12.273218 1.169490 9.363325 32 H 3.324359 4.945864 5.916967 10.938201 2.137571 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848405 2.036546 4.123306 9.901456 1.933710 39 H 5.242444 3.559117 4.831464 11.546915 2.716139 40 H 7.614854 5.836198 5.196410 15.126033 4.720002 41 H 7.550356 5.200614 5.515592 13.995640 4.713463 42 H 6.480330 3.238616 2.156081 13.286134 3.897749 43 H 3.361927 7.264603 8.658296 7.724211 5.755656 44 H 7.321727 2.102269 2.148518 12.603783 4.910089 45 H 4.100910 8.245135 9.945260 5.638850 7.038426 46 H 2.461048 6.383044 8.545064 5.654549 5.008137 47 H 5.844814 9.812766 11.704391 3.497488 8.886342 48 H 4.853834 8.324314 10.556853 3.495646 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721862 27 C 5.227046 6.045793 7.131985 5.283653 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590749 7.325672 8.410758 6.556568 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793644 8.952379 7.719246 32 H 1.095862 2.801149 2.645556 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893886 2.131671 3.593999 4.909474 40 H 5.173023 5.056529 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426278 5.354412 7.007205 42 H 4.941369 2.866120 3.708870 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234650 7.034381 45 H 6.337549 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547614 6.332911 4.472196 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837438 8.700671 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127124 6.924966 4.114127 4.741285 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567217 4.128241 7.414608 5.156640 4.759715 26 C 9.123937 9.107437 2.503358 10.490176 10.477685 27 C 8.196528 7.623515 2.482286 9.483034 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523873 8.803103 3.759309 10.793022 10.149145 30 C 10.524805 9.993370 4.270600 11.838382 11.359645 31 C 11.873928 11.218383 5.693945 13.172072 12.572915 32 H 2.772136 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699605 5.457699 5.719011 34 H 2.952236 4.199341 4.726883 4.237148 5.201589 35 H 4.537994 3.777441 4.084469 5.554296 4.932955 36 H 3.347813 2.966996 5.334128 4.131390 3.813414 37 H 4.555319 4.597672 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308061 4.620578 7.161967 3.951119 5.121115 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448550 4.657883 8.147884 5.913411 5.173086 45 H 9.206926 9.459389 2.733616 10.582657 10.810459 46 H 7.470062 6.706901 2.674743 8.704365 8.043640 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895631 8.926790 4.628929 11.105514 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712843 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241950 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261156 27 C 8.382426 3.777856 9.803277 1.404065 8.287758 28 C 10.113044 4.392573 12.197016 2.426398 10.192286 29 C 9.577450 4.954254 11.044868 2.426744 9.312711 30 C 10.389896 5.209895 12.190081 2.806824 10.223385 31 C 11.663680 6.608817 13.463971 4.230181 11.362729 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435210 5.188768 6.037582 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504448 36 H 5.949567 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529825 38 H 3.739956 5.586808 5.063451 5.680930 3.226360 39 H 4.611135 7.203521 3.373346 7.386072 4.187611 40 H 4.581815 8.530247 2.162902 10.014640 5.867471 41 H 5.565298 9.384209 2.144957 9.807371 5.254105 42 H 1.081383 6.873564 4.810227 8.374184 3.149091 43 H 7.545235 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849566 1.081013 45 H 8.994402 2.702596 11.292863 2.164341 9.474741 46 H 7.864548 4.051345 8.925980 2.148186 7.686451 47 H 10.907903 5.048940 13.172287 3.409714 11.036779 48 H 10.014497 5.899607 11.226348 3.410425 9.560138 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236950 6.895098 6.474613 7.219554 34 H 6.980626 6.633672 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284745 8.739641 7.524227 8.673953 37 H 6.527719 5.374630 7.590559 6.620328 7.638497 38 H 6.927983 5.495888 7.831755 6.592447 7.692281 39 H 8.742112 7.057006 9.650029 8.146788 9.392434 40 H 11.161096 10.312261 12.409100 11.648398 12.641516 41 H 11.164505 9.507715 12.112985 10.597560 11.862542 42 H 9.276508 8.867814 10.477179 10.116249 10.869275 43 H 2.893368 4.318027 4.226338 5.310344 5.280368 44 H 9.867941 8.764440 10.700657 9.687613 10.624599 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159778 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311439 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879434 4.030811 2.561921 3.493684 3.465308 39 H 10.550903 4.311896 4.500805 4.652688 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437474 41 H 13.013025 5.810845 6.567361 6.204318 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190085 5.964492 44 H 11.681366 6.870149 4.781387 5.187322 7.118430 45 H 4.579979 6.829743 5.822035 6.887343 6.744361 46 H 4.593725 5.575010 4.866907 6.222512 3.671440 47 H 2.674472 8.946558 7.720714 9.031953 8.214241 48 H 2.673213 8.048979 7.046039 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119270 4.649122 2.380489 0.000000 40 H 4.944867 6.183330 5.997488 4.953117 0.000000 41 H 4.480568 6.246509 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550392 5.269135 4.181269 43 H 6.856009 5.696110 6.559568 8.254974 9.369631 44 H 7.140047 8.291947 3.748267 4.555944 6.652981 45 H 8.034731 6.818875 7.355844 9.205078 11.167742 46 H 5.409716 4.672017 4.714841 6.089722 9.581678 47 H 9.745074 8.545818 8.813010 10.686411 13.296513 48 H 7.740582 6.970195 6.780482 8.170893 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034409 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465128 4.165545 9.284429 0.000000 45 H 11.571691 9.171283 2.215357 10.154921 0.000000 46 H 8.520426 8.398585 4.799544 8.139930 4.297837 47 H 13.147962 11.231703 4.669500 11.549595 2.454410 48 H 10.575674 10.629220 6.335630 9.837467 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977410695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3371 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000004144 -0.000002068 2 9 -0.000000183 -0.000003024 -0.000002026 3 9 0.000000288 0.000001965 -0.000002426 4 8 0.000000141 0.000001851 0.000000690 5 7 -0.000000284 -0.000001561 0.000003041 6 7 -0.000000037 -0.000000258 -0.000001267 7 7 -0.000000091 0.000000208 0.000004294 8 7 -0.000000369 -0.000001660 0.000005071 9 7 0.000000272 0.000003314 0.000002382 10 6 0.000000025 0.000000040 -0.000000277 11 6 0.000000060 -0.000000499 -0.000002340 12 6 -0.000000239 -0.000001877 0.000001292 13 6 0.000000085 0.000000568 -0.000000889 14 6 0.000000277 0.000001464 -0.000003805 15 6 -0.000000053 -0.000001352 -0.000001828 16 6 -0.000000019 -0.000000987 -0.000001686 17 6 0.000000248 0.000002613 -0.000000607 18 6 -0.000000141 -0.000001526 -0.000000820 19 6 0.000000033 -0.000000561 -0.000002264 20 6 0.000000337 0.000003119 -0.000001093 21 6 -0.000000396 -0.000002587 0.000003504 22 6 -0.000000303 -0.000003669 -0.000001165 23 6 0.000000206 0.000001514 -0.000001944 24 6 -0.000000027 -0.000000509 -0.000000171 25 6 -0.000000208 0.000000022 0.000005568 26 6 -0.000000046 -0.000001695 0.000000260 27 6 0.000000224 0.000001740 0.000000016 28 6 -0.000000065 -0.000000719 0.000000688 29 6 0.000000428 0.000002728 0.000000911 30 6 0.000000235 0.000001503 0.000001102 31 6 -0.000000320 0.000002396 0.000002083 32 1 -0.000000038 -0.000001742 -0.000003196 33 1 -0.000000264 -0.000001976 0.000001959 34 1 -0.000000327 -0.000003386 0.000000525 35 1 0.000000371 0.000002742 -0.000002989 36 1 0.000000366 0.000002101 -0.000004202 37 1 0.000000306 0.000001063 -0.000005293 38 1 0.000000091 0.000001926 0.000002168 39 1 0.000000345 0.000003842 0.000000066 40 1 -0.000000056 -0.000001815 -0.000002890 41 1 0.000000470 0.000004724 -0.000000866 42 1 -0.000000485 -0.000004033 0.000002645 43 1 -0.000000398 -0.000004981 -0.000001048 44 1 -0.000000152 0.000001202 0.000006777 45 1 -0.000000325 -0.000003472 0.000000076 46 1 0.000000225 0.000002680 -0.000000197 47 1 -0.000000265 -0.000001738 0.000001205 48 1 0.000000339 0.000004443 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000039 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00239 0.00308 0.00483 0.00541 Eigenvalues --- 0.00731 0.01011 0.01328 0.01380 0.01541 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02330 Eigenvalues --- 0.02433 0.02470 0.02818 0.03010 0.03917 Eigenvalues --- 0.04739 0.04962 0.05175 0.05478 0.05629 Eigenvalues --- 0.05668 0.05927 0.06112 0.06688 0.06926 Eigenvalues --- 0.07760 0.07939 0.08700 0.09256 0.12704 Eigenvalues --- 0.14280 0.15184 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16014 0.16025 Eigenvalues --- 0.16028 0.16055 0.16074 0.16391 0.17401 Eigenvalues --- 0.17936 0.18722 0.19712 0.20998 0.21994 Eigenvalues --- 0.22441 0.22810 0.23175 0.23586 0.23810 Eigenvalues --- 0.24127 0.24539 0.24594 0.24883 0.24972 Eigenvalues --- 0.25076 0.25528 0.26055 0.26379 0.27188 Eigenvalues --- 0.27607 0.28578 0.29425 0.30302 0.31655 Eigenvalues --- 0.32125 0.33223 0.33298 0.33882 0.34410 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35213 Eigenvalues --- 0.35341 0.35382 0.35466 0.35533 0.35635 Eigenvalues --- 0.35656 0.35684 0.35951 0.36007 0.36311 Eigenvalues --- 0.36765 0.40974 0.41684 0.42457 0.42544 Eigenvalues --- 0.42842 0.43408 0.45225 0.45463 0.45809 Eigenvalues --- 0.46520 0.46719 0.47036 0.47259 0.47507 Eigenvalues --- 0.48098 0.48293 0.48560 0.49941 0.51420 Eigenvalues --- 0.52407 0.53116 0.54478 0.55177 0.59202 Eigenvalues --- 0.62204 0.64635 1.22227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.92547199D-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= 1.35930824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.196329D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561556 -1.046823 1.719228 3 9 0 -6.947961 -0.992624 -1.521395 4 8 0 -0.807810 0.398151 -1.194914 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030652 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794285 0.587412 -1.735570 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829452 1.089770 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309153 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895048 1.030122 19 6 0 -5.271886 -1.034818 0.121720 20 6 0 -4.766102 -0.362168 -2.155098 21 6 0 -3.399939 2.371780 1.469663 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188475 24 6 0 3.998431 -0.576513 0.455660 25 6 0 -3.068445 3.618054 -0.172510 26 6 0 5.138317 -0.426539 1.262541 27 6 0 4.131930 -0.414764 -0.932654 28 6 0 6.369651 -0.127743 0.707302 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755491 0.336299 -1.260644 32 1 0 -1.480910 -1.969989 1.007473 33 1 0 -0.388115 1.150033 1.199534 34 1 0 -1.755025 0.369031 2.022853 35 1 0 -0.120089 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694656 38 1 0 -1.067679 1.334296 -1.263732 39 1 0 -2.718111 0.171288 -2.524768 40 1 0 -5.976004 -1.369983 0.872877 41 1 0 -5.106239 -0.186500 -3.168899 42 1 0 -3.783538 1.870533 2.347725 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403554 -0.905318 45 1 0 5.064209 -0.543973 2.339122 46 1 0 3.253682 -0.528093 -1.558716 47 1 0 7.242964 -0.014517 1.340709 48 1 0 5.450961 0.006082 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944875 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986643 4.557252 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822790 9.619167 11.440498 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835614 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342720 5.732534 19 C 6.532888 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431508 5.731849 4.208837 1.345649 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174390 6.776325 25 C 6.931905 5.057956 6.174827 4.064918 2.089888 26 C 4.687810 8.733906 12.415670 6.486573 7.792073 27 C 4.985240 8.162212 11.110558 5.013047 7.061835 28 C 6.062721 10.024848 13.530480 7.443852 8.885621 29 C 6.297772 9.529274 12.338072 6.195649 8.250234 30 C 6.763725 10.391629 13.503821 7.325946 9.099167 31 C 8.182439 11.784236 14.765687 8.563776 10.369620 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900121 2.520074 5.199011 36 H 4.846371 3.915285 5.432175 3.124237 5.125779 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953922 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637911 2.992532 5.760324 4.855219 2.130686 43 H 2.443901 6.818624 11.098985 6.059854 6.589621 44 H 7.884498 6.060819 6.605064 4.668828 3.130901 45 H 4.405045 8.662618 12.625256 6.917920 7.887946 46 H 4.927942 7.580334 10.212281 4.181626 6.528689 47 H 6.755972 10.860322 14.509675 8.450718 9.721872 48 H 7.127422 10.038426 12.483575 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680499 3.328903 4.134711 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254088 12.994162 2.566538 17 C 5.484106 3.630465 4.466748 12.256806 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428346 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819288 4.602808 4.891212 13.600067 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444841 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979764 14.531226 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567449 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995550 9.862958 4.835584 6.807060 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940560 10.899050 3.515384 7.935305 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143238 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016562 3.494626 38 H 3.848404 2.036545 4.123305 9.901454 1.933710 39 H 5.242445 3.559114 4.831459 11.546915 2.716139 40 H 7.614853 5.836200 5.196413 15.126032 4.720002 41 H 7.550357 5.200613 5.515588 13.995640 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264604 8.658298 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245140 9.945267 5.638850 7.038429 46 H 2.461048 6.383036 8.545056 5.654548 5.008134 47 H 5.844814 9.812769 11.704395 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865530 9.434805 7.672026 5.972255 29 C 6.590749 7.325670 8.410758 6.556569 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492364 10.793644 8.952378 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426278 5.354414 7.007206 42 H 4.941370 2.866121 3.708870 6.203380 5.552241 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752520 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332909 4.472198 3.733362 47 H 8.292694 8.715597 10.397210 8.667876 6.866072 48 H 7.060873 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402133 4.127122 6.924966 4.114128 4.741283 22 C 6.649439 7.239774 1.376703 8.010789 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147625 25 C 4.567218 4.128238 7.414608 5.156641 4.759713 26 C 9.123937 9.107439 2.503358 10.490177 10.477687 27 C 8.196527 7.623515 2.482287 9.483033 8.981765 28 C 10.336042 10.121248 3.772444 11.691496 11.500143 29 C 9.523872 8.803103 3.759309 10.793022 10.149145 30 C 10.524804 9.993371 4.270600 11.838381 11.359646 31 C 11.873927 11.218384 5.693944 13.172071 12.572915 32 H 2.772134 3.861110 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726884 4.237147 5.201588 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347813 2.966998 5.334127 4.131390 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934916 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165387 8.883596 3.402243 1.083672 42 H 3.308063 4.620576 7.161968 3.951119 5.121113 43 H 7.562597 8.271626 2.221464 8.915800 9.539926 44 H 5.448551 4.657880 8.147883 5.913413 5.173084 45 H 9.206927 9.459392 2.733616 10.582659 10.810462 46 H 7.470060 6.706900 2.674743 8.704364 8.043640 47 H 11.248065 11.131793 4.647522 12.615404 12.512362 48 H 9.895629 8.926790 4.628929 11.105512 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241949 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261158 27 C 8.382422 3.777856 9.803276 1.404065 8.287753 28 C 10.113046 4.392573 12.197017 2.426397 10.192288 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389896 5.209895 12.190082 2.806824 10.223383 31 C 11.663678 6.608817 13.463970 4.230180 11.362726 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188767 6.037582 4.135317 35 H 6.311294 4.899356 5.688814 4.866764 6.504447 36 H 5.949567 5.809697 4.298594 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739955 5.586809 5.063452 5.680930 3.226358 39 H 4.611131 7.203523 3.373346 7.386073 4.187607 40 H 4.581817 8.530247 2.162902 10.014640 5.867474 41 H 5.565295 9.384210 2.144957 9.807372 5.254102 42 H 1.081383 6.873566 4.810226 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440644 44 H 3.132582 8.506062 5.763957 8.849565 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474747 46 H 7.864542 4.051346 8.925979 2.148186 7.686443 47 H 10.907907 5.048939 13.172288 3.409714 11.036783 48 H 10.014492 5.899607 11.226348 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391087 33 H 5.747260 5.236947 6.895100 6.474611 7.219554 34 H 6.980629 6.633671 8.245473 7.953393 8.685365 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527717 5.374632 7.590558 6.620330 7.638497 38 H 6.927985 5.495885 7.831756 6.592444 7.692281 39 H 8.742114 7.057006 9.650032 8.146788 9.392435 40 H 11.161096 10.312260 12.409100 11.648397 12.641516 41 H 11.164507 9.507716 12.112987 10.597560 11.862544 42 H 9.276511 8.867812 10.477181 10.116246 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867943 8.764434 10.700658 9.687607 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218727 3.060421 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465309 39 H 10.550903 4.311897 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013026 5.810846 6.567360 6.204316 5.485129 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584942 5.190087 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822041 6.887347 6.744359 46 H 4.593724 5.575011 4.866902 6.222509 3.671442 47 H 2.674471 8.946557 7.720717 9.031956 8.214239 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944866 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977077 4.550392 5.269132 4.181271 43 H 6.856009 5.696109 6.559569 8.254975 9.369630 44 H 7.140046 8.291946 3.748266 4.555940 6.652984 45 H 8.034730 6.818872 7.355848 9.205081 11.167742 46 H 5.409718 4.672022 4.714835 6.089720 9.581676 47 H 9.745073 8.545816 8.813013 10.686414 13.296513 48 H 7.740584 6.970199 6.780477 8.170893 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522588 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571694 9.171288 2.215356 10.154927 0.000000 46 H 8.520426 8.398580 4.799545 8.139920 4.297837 47 H 13.147964 11.231706 4.669500 11.549599 2.454409 48 H 10.575674 10.629216 6.335630 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977581857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2266 2151. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004130 -0.000002028 2 9 -0.000000196 -0.000003016 -0.000001979 3 9 0.000000277 0.000001964 -0.000002428 4 8 0.000000139 0.000001808 0.000000705 5 7 -0.000000175 -0.000001574 0.000003022 6 7 0.000000032 -0.000000235 -0.000001233 7 7 -0.000000235 0.000000221 0.000004366 8 7 -0.000000341 -0.000001575 0.000005027 9 7 0.000000120 0.000003300 0.000002456 10 6 0.000000012 0.000000036 -0.000000283 11 6 0.000000042 -0.000000477 -0.000002365 12 6 -0.000000199 -0.000001891 0.000001311 13 6 0.000000111 0.000000568 -0.000000928 14 6 0.000000289 0.000001484 -0.000003795 15 6 -0.000000010 -0.000001383 -0.000001850 16 6 -0.000000005 -0.000000976 -0.000001723 17 6 0.000000239 0.000002609 -0.000000590 18 6 -0.000000149 -0.000001522 -0.000000865 19 6 -0.000000009 -0.000000573 -0.000002259 20 6 0.000000351 0.000003120 -0.000001077 21 6 -0.000000426 -0.000002611 0.000003497 22 6 -0.000000297 -0.000003680 -0.000001211 23 6 0.000000230 0.000001525 -0.000001957 24 6 -0.000000062 -0.000000512 -0.000000131 25 6 -0.000000197 0.000000017 0.000005540 26 6 -0.000000129 -0.000001729 0.000000280 27 6 0.000000096 0.000001722 0.000000099 28 6 -0.000000137 -0.000000773 0.000000955 29 6 0.000000183 0.000002719 0.000000737 30 6 0.000000023 0.000001464 0.000001261 31 6 0.000000437 0.000002535 0.000001722 32 1 -0.000000036 -0.000001744 -0.000003191 33 1 -0.000000251 -0.000001981 0.000001974 34 1 -0.000000337 -0.000003395 0.000000525 35 1 0.000000369 0.000002740 -0.000002988 36 1 0.000000354 0.000002101 -0.000004204 37 1 0.000000308 0.000001058 -0.000005292 38 1 0.000000084 0.000001930 0.000002167 39 1 0.000000346 0.000003841 0.000000063 40 1 -0.000000053 -0.000001815 -0.000002887 41 1 0.000000469 0.000004722 -0.000000859 42 1 -0.000000483 -0.000004065 0.000002645 43 1 -0.000000419 -0.000004980 -0.000001061 44 1 -0.000000161 0.000001214 0.000006782 45 1 -0.000000326 -0.000003458 0.000000047 46 1 0.000000243 0.000002669 -0.000000188 47 1 -0.000000199 -0.000001717 0.000001223 48 1 0.000000370 0.000004444 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000022 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 Trust test= 0.00D+00 RLast= 9.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00240 0.00306 0.00483 0.00540 Eigenvalues --- 0.00731 0.01011 0.01328 0.01379 0.01541 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02434 0.02470 0.02819 0.03010 0.03915 Eigenvalues --- 0.04735 0.04962 0.05178 0.05478 0.05629 Eigenvalues --- 0.05668 0.05927 0.06108 0.06687 0.06924 Eigenvalues --- 0.07759 0.07939 0.08698 0.09256 0.12707 Eigenvalues --- 0.14286 0.15186 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16074 0.16391 0.17406 Eigenvalues --- 0.17941 0.18721 0.19720 0.21005 0.21994 Eigenvalues --- 0.22441 0.22816 0.23180 0.23587 0.23815 Eigenvalues --- 0.24129 0.24540 0.24596 0.24882 0.24973 Eigenvalues --- 0.25076 0.25527 0.26055 0.26371 0.27185 Eigenvalues --- 0.27609 0.28582 0.29418 0.30300 0.31645 Eigenvalues --- 0.32122 0.33224 0.33300 0.33874 0.34412 Eigenvalues --- 0.34491 0.34551 0.34668 0.34847 0.35216 Eigenvalues --- 0.35341 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35654 0.35683 0.35953 0.36008 0.36312 Eigenvalues --- 0.36769 0.40998 0.41689 0.42457 0.42662 Eigenvalues --- 0.42841 0.43392 0.45207 0.45450 0.45785 Eigenvalues --- 0.46506 0.46718 0.47032 0.47265 0.47510 Eigenvalues --- 0.48103 0.48281 0.48555 0.49952 0.51399 Eigenvalues --- 0.52389 0.53114 0.54477 0.55194 0.59205 Eigenvalues --- 0.62203 0.64660 1.22275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.80358486D-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= 1.35593366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.370162D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030652 2.790690 -0.215344 8 7 0 -3.938273 3.410147 0.846286 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138316 -0.426535 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755491 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755025 0.369029 2.022854 35 1 0 -0.120090 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694656 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872875 41 1 0 -5.106237 -0.186500 -3.168901 42 1 0 -3.783538 1.870530 2.347726 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905314 45 1 0 5.064207 -0.543965 2.339122 46 1 0 3.253683 -0.528101 -1.558717 47 1 0 7.242962 -0.014510 1.340709 48 1 0 5.450961 0.006074 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986642 4.557248 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822789 9.619166 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431505 5.731849 4.208838 1.345650 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174389 6.776325 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110557 5.013047 7.061837 28 C 6.062721 10.024849 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325945 9.099167 31 C 8.182439 11.784238 14.765686 8.563776 10.369620 32 H 2.792864 2.384938 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520074 5.199011 36 H 4.846372 3.915286 5.432174 3.124237 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611443 5.840572 5.016775 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637911 2.992528 5.760323 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589619 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662618 12.625255 6.917916 7.887941 46 H 4.927941 7.580336 10.212281 4.181628 6.528693 47 H 6.755973 10.860322 14.509674 8.450716 9.721869 48 H 7.127422 10.038427 12.483574 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566539 17 C 5.484105 3.630466 4.466749 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979764 14.531225 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983331 9.106195 4.835969 5.722200 28 C 4.879075 8.940558 10.899048 3.515384 7.935303 29 C 4.221949 8.043982 10.216555 3.514523 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080546 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016563 3.494626 38 H 3.848404 2.036546 4.123305 9.901454 1.933710 39 H 5.242443 3.559117 4.831462 11.546913 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245135 9.945262 5.638850 7.038427 46 H 2.461048 6.383041 8.545061 5.654549 5.008136 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410758 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332910 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700670 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114126 4.741284 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567217 4.128240 7.414607 5.156640 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759309 10.793022 10.149144 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873928 11.218382 5.693945 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201589 35 H 4.537994 3.777441 4.084469 5.554296 4.932955 36 H 3.347813 2.966997 5.334128 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161968 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147883 5.913411 5.173086 45 H 9.206927 9.459389 2.733616 10.582658 10.810459 46 H 7.470061 6.706899 2.674743 8.704364 8.043639 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895630 8.926789 4.628929 11.105513 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261155 27 C 8.382424 3.777856 9.803276 1.404065 8.287755 28 C 10.113044 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044867 2.426744 9.312709 30 C 10.389896 5.209895 12.190081 2.806824 10.223383 31 C 11.663678 6.608817 13.463970 4.230181 11.362726 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386071 4.187610 40 H 4.581815 8.530248 2.162902 10.014640 5.867471 41 H 5.565297 9.384209 2.144957 9.807370 5.254104 42 H 1.081383 6.873566 4.810226 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925979 2.148186 7.686448 47 H 10.907904 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226347 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236949 6.895098 6.474613 7.219554 34 H 6.980627 6.633672 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495886 7.831754 6.592445 7.692280 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161096 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507714 12.112984 10.597558 11.862541 42 H 9.276509 8.867814 10.477180 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764437 10.700655 9.687609 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550901 4.311897 4.500805 4.652688 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822036 6.887344 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720714 9.031954 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369631 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818875 7.355844 9.205078 11.167743 46 H 5.409716 4.672019 4.714838 6.089720 9.581677 47 H 9.745074 8.545818 8.813009 10.686410 13.296513 48 H 7.740582 6.970196 6.780479 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171285 2.215357 10.154921 0.000000 46 H 8.520424 8.398583 4.799545 8.139926 4.297837 47 H 13.147961 11.231704 4.669500 11.549594 2.454409 48 H 10.575672 10.629219 6.335631 9.837462 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977741720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000004148 -0.000002047 2 9 -0.000000185 -0.000003025 -0.000002008 3 9 0.000000277 0.000001964 -0.000002428 4 8 0.000000137 0.000001854 0.000000702 5 7 -0.000000250 -0.000001558 0.000003002 6 7 0.000000007 -0.000000254 -0.000001229 7 7 -0.000000146 0.000000212 0.000004335 8 7 -0.000000367 -0.000001648 0.000005060 9 7 0.000000222 0.000003306 0.000002406 10 6 0.000000013 0.000000039 -0.000000277 11 6 0.000000040 -0.000000495 -0.000002348 12 6 -0.000000227 -0.000001892 0.000001298 13 6 0.000000089 0.000000565 -0.000000878 14 6 0.000000281 0.000001472 -0.000003797 15 6 -0.000000048 -0.000001356 -0.000001845 16 6 -0.000000011 -0.000000973 -0.000001738 17 6 0.000000248 0.000002611 -0.000000591 18 6 -0.000000130 -0.000001520 -0.000000856 19 6 0.000000024 -0.000000567 -0.000002246 20 6 0.000000343 0.000003120 -0.000001091 21 6 -0.000000417 -0.000002587 0.000003532 22 6 -0.000000288 -0.000003662 -0.000001198 23 6 0.000000216 0.000001516 -0.000001945 24 6 -0.000000030 -0.000000510 -0.000000141 25 6 -0.000000175 0.000000001 0.000005555 26 6 -0.000000095 -0.000001711 0.000000259 27 6 0.000000176 0.000001734 0.000000060 28 6 -0.000000096 -0.000000744 0.000000799 29 6 0.000000320 0.000002725 0.000000834 30 6 0.000000124 0.000001478 0.000001178 31 6 -0.000000016 0.000002461 0.000001934 32 1 -0.000000034 -0.000001742 -0.000003196 33 1 -0.000000265 -0.000001974 0.000001964 34 1 -0.000000332 -0.000003382 0.000000517 35 1 0.000000370 0.000002740 -0.000002990 36 1 0.000000364 0.000002100 -0.000004202 37 1 0.000000307 0.000001060 -0.000005293 38 1 0.000000095 0.000001924 0.000002163 39 1 0.000000346 0.000003842 0.000000061 40 1 -0.000000050 -0.000001814 -0.000002890 41 1 0.000000465 0.000004724 -0.000000869 42 1 -0.000000474 -0.000004036 0.000002633 43 1 -0.000000405 -0.000004980 -0.000001059 44 1 -0.000000158 0.000001211 0.000006776 45 1 -0.000000332 -0.000003467 0.000000059 46 1 0.000000242 0.000002676 -0.000000187 47 1 -0.000000232 -0.000001728 0.000001219 48 1 0.000000349 0.000004441 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000017 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 Trust test= 0.00D+00 RLast= 7.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00136 0.00240 0.00308 0.00483 0.00540 Eigenvalues --- 0.00731 0.01011 0.01328 0.01380 0.01541 Eigenvalues --- 0.01631 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02819 0.03009 0.03916 Eigenvalues --- 0.04738 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06112 0.06685 0.06924 Eigenvalues --- 0.07761 0.07940 0.08699 0.09257 0.12704 Eigenvalues --- 0.14279 0.15189 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16015 0.16025 Eigenvalues --- 0.16027 0.16055 0.16075 0.16392 0.17404 Eigenvalues --- 0.17934 0.18721 0.19713 0.21003 0.21994 Eigenvalues --- 0.22440 0.22817 0.23178 0.23589 0.23810 Eigenvalues --- 0.24128 0.24536 0.24596 0.24883 0.24972 Eigenvalues --- 0.25078 0.25525 0.26055 0.26367 0.27188 Eigenvalues --- 0.27608 0.28581 0.29420 0.30303 0.31635 Eigenvalues --- 0.32117 0.33224 0.33303 0.33881 0.34411 Eigenvalues --- 0.34491 0.34551 0.34667 0.34848 0.35214 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35632 Eigenvalues --- 0.35657 0.35683 0.35952 0.36007 0.36315 Eigenvalues --- 0.36771 0.40992 0.41700 0.42451 0.42584 Eigenvalues --- 0.42883 0.43395 0.45189 0.45457 0.45795 Eigenvalues --- 0.46508 0.46718 0.47033 0.47269 0.47513 Eigenvalues --- 0.48105 0.48284 0.48566 0.49947 0.51385 Eigenvalues --- 0.52383 0.53111 0.54469 0.55198 0.59216 Eigenvalues --- 0.62210 0.64627 1.22264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.93566846D-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= 1.35775101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 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D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.610259D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794285 0.587413 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399940 2.371779 1.469663 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336299 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171288 -2.524768 40 1 0 -5.976004 -1.369982 0.872876 41 1 0 -5.106238 -0.186499 -3.168900 42 1 0 -3.783538 1.870532 2.347724 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253682 -0.528095 -1.558716 47 1 0 7.242963 -0.014515 1.340709 48 1 0 5.450960 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933413 15.822789 9.619166 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431508 5.731849 4.208837 1.345650 22 C 1.710372 6.014672 10.140945 5.030373 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733906 12.415670 6.486571 7.792072 27 C 4.985240 8.162212 11.110558 5.013046 7.061835 28 C 6.062721 10.024848 13.530479 7.443851 8.885620 29 C 6.297772 9.529275 12.338072 6.195649 8.250234 30 C 6.763725 10.391630 13.503820 7.325945 9.099166 31 C 8.182439 11.784236 14.765686 8.563775 10.369620 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199011 36 H 4.846371 3.915284 5.432174 3.124237 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992531 5.760323 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589620 44 H 7.884498 6.060819 6.605063 4.668827 3.130900 45 H 4.405046 8.662618 12.625256 6.917918 7.887944 46 H 4.927942 7.580335 10.212281 4.181626 6.528689 47 H 6.755972 10.860322 14.509675 8.450717 9.721871 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254088 12.994161 2.566538 17 C 5.484106 3.630465 4.466747 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899049 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831459 11.546914 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550356 5.200613 5.515587 13.995639 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245138 9.945265 5.638850 7.038428 46 H 2.461048 6.383036 8.545057 5.654549 5.008134 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180392 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488154 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866072 48 H 7.060873 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218382 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726884 4.237147 5.201588 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161968 3.951119 5.121112 43 H 7.562597 8.271626 2.221464 8.915800 9.539926 44 H 5.448551 4.657880 8.147882 5.913412 5.173084 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248065 11.131792 4.647522 12.615404 12.512361 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803276 1.404065 8.287752 28 C 10.113046 4.392573 12.197017 2.426397 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663678 6.608817 13.463970 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386072 4.187607 40 H 4.581817 8.530248 2.162902 10.014640 5.867473 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994407 2.702596 11.292864 2.164341 9.474745 46 H 7.864542 4.051346 8.925979 2.148186 7.686443 47 H 10.907906 5.048940 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226347 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895099 6.474611 7.219553 34 H 6.980629 6.633672 8.245473 7.953393 8.685365 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927984 5.495884 7.831755 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409100 11.648397 12.641516 41 H 11.164506 9.507715 12.112985 10.597559 11.862542 42 H 9.276511 8.867812 10.477181 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013025 5.810846 6.567360 6.204316 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822039 6.887347 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214240 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944866 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269132 4.181270 43 H 6.856009 5.696110 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555940 6.652984 45 H 8.034730 6.818873 7.355846 9.205080 11.167743 46 H 5.409717 4.672021 4.714835 6.089720 9.581676 47 H 9.745073 8.545817 8.813011 10.686412 13.296513 48 H 7.740583 6.970198 6.780476 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171288 2.215357 10.154924 0.000000 46 H 8.520425 8.398581 4.799545 8.139921 4.297837 47 H 13.147963 11.231706 4.669500 11.549596 2.454409 48 H 10.575673 10.629216 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977802244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 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 -0.000000301 -0.000004139 -0.000001965 2 9 -0.000000182 -0.000003041 -0.000001894 3 9 0.000000257 0.000001959 -0.000002426 4 8 0.000000121 0.000001816 0.000000725 5 7 -0.000000060 -0.000001569 0.000002930 6 7 0.000000014 -0.000000245 -0.000001201 7 7 -0.000000304 0.000000286 0.000004354 8 7 -0.000000334 -0.000001534 0.000004971 9 7 0.000000043 0.000003279 0.000002494 10 6 -0.000000011 0.000000031 -0.000000298 11 6 -0.000000004 -0.000000474 -0.000002382 12 6 -0.000000179 -0.000001926 0.000001302 13 6 0.000000116 0.000000590 -0.000001003 14 6 0.000000285 0.000001493 -0.000003801 15 6 0.000000100 -0.000001350 -0.000001928 16 6 0.000000058 -0.000000938 -0.000001815 17 6 0.000000233 0.000002594 -0.000000540 18 6 -0.000000318 -0.000001545 -0.000000935 19 6 -0.000000070 -0.000000593 -0.000002220 20 6 0.000000414 0.000003127 -0.000001060 21 6 -0.000000530 -0.000002578 0.000003553 22 6 -0.000000278 -0.000003681 -0.000001158 23 6 0.000000236 0.000001544 -0.000002024 24 6 -0.000000037 -0.000000517 -0.000000032 25 6 -0.000000133 -0.000000059 0.000005569 26 6 0.000000038 -0.000001688 0.000000277 27 6 0.000000062 0.000001719 -0.000000012 28 6 -0.000000164 -0.000000764 0.000000871 29 6 0.000000301 0.000002735 0.000000726 30 6 -0.000000022 0.000001440 0.000001400 31 6 0.000000501 0.000002556 0.000001675 32 1 -0.000000034 -0.000001751 -0.000003183 33 1 -0.000000256 -0.000001974 0.000001978 34 1 -0.000000346 -0.000003399 0.000000547 35 1 0.000000366 0.000002737 -0.000002981 36 1 0.000000363 0.000002101 -0.000004199 37 1 0.000000311 0.000001054 -0.000005290 38 1 0.000000093 0.000001919 0.000002169 39 1 0.000000325 0.000003831 0.000000080 40 1 -0.000000062 -0.000001819 -0.000002872 41 1 0.000000461 0.000004718 -0.000000852 42 1 -0.000000493 -0.000004088 0.000002684 43 1 -0.000000408 -0.000004981 -0.000001050 44 1 -0.000000163 0.000001200 0.000006797 45 1 -0.000000349 -0.000003462 0.000000050 46 1 0.000000217 0.000002664 -0.000000193 47 1 -0.000000236 -0.000001721 0.000001198 48 1 0.000000359 0.000004442 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006797 RMS 0.000002028 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 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 Trust test= 0.00D+00 RLast= 6.09D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00135 0.00243 0.00306 0.00483 0.00538 Eigenvalues --- 0.00731 0.01011 0.01326 0.01379 0.01542 Eigenvalues --- 0.01631 0.01808 0.01935 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02332 Eigenvalues --- 0.02432 0.02470 0.02819 0.03009 0.03913 Eigenvalues --- 0.04732 0.04962 0.05177 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06111 0.06685 0.06917 Eigenvalues --- 0.07759 0.07939 0.08696 0.09256 0.12706 Eigenvalues --- 0.14274 0.15195 0.15674 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16055 0.16076 0.16392 0.17413 Eigenvalues --- 0.17938 0.18723 0.19719 0.21014 0.21994 Eigenvalues --- 0.22439 0.22820 0.23180 0.23591 0.23809 Eigenvalues --- 0.24132 0.24534 0.24602 0.24879 0.24971 Eigenvalues --- 0.25078 0.25520 0.26055 0.26346 0.27189 Eigenvalues --- 0.27611 0.28591 0.29430 0.30301 0.31620 Eigenvalues --- 0.32123 0.33224 0.33307 0.33876 0.34414 Eigenvalues --- 0.34491 0.34551 0.34666 0.34848 0.35216 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35629 Eigenvalues --- 0.35659 0.35682 0.35951 0.36007 0.36319 Eigenvalues --- 0.36778 0.41040 0.41715 0.42432 0.42639 Eigenvalues --- 0.42895 0.43401 0.45147 0.45440 0.45811 Eigenvalues --- 0.46511 0.46716 0.47033 0.47277 0.47522 Eigenvalues --- 0.48114 0.48280 0.48583 0.49951 0.51311 Eigenvalues --- 0.52349 0.53093 0.54461 0.55222 0.59220 Eigenvalues --- 0.62226 0.64652 1.22346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.58927009D-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= 1.35487335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -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 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.054849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561560 -1.046823 1.719227 3 9 0 -6.947959 -0.992618 -1.521403 4 8 0 -0.807808 0.398152 -1.194909 5 7 0 -2.256766 1.996806 0.866904 6 7 0 1.600790 -1.023311 0.196125 7 7 0 -2.030649 2.790691 -0.215339 8 7 0 -3.938273 3.410146 0.846288 9 7 0 8.794284 0.587414 -1.735574 10 6 0 -1.523847 -0.145814 -0.105965 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428045 0.829449 1.089775 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760050 -2.410791 -0.970514 15 6 0 0.517353 -1.309156 0.857985 16 6 0 -3.939319 -0.824012 0.435020 17 6 0 -3.439399 -0.163291 -1.786867 18 6 0 2.690199 -0.895050 1.030121 19 6 0 -5.271887 -1.034816 0.121715 20 6 0 -4.766098 -0.362164 -2.155101 21 6 0 -3.399940 2.371776 1.469667 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660590 -0.795966 -1.188480 24 6 0 3.998430 -0.576513 0.455658 25 6 0 -3.068443 3.618055 -0.172502 26 6 0 5.138314 -0.426523 1.262540 27 6 0 4.131931 -0.414780 -0.932657 28 6 0 6.369647 -0.127726 0.707301 29 6 0 5.358912 -0.115987 -1.500381 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336299 -1.260648 32 1 0 -1.480910 -1.969991 1.007474 33 1 0 -0.388115 1.150029 1.199540 34 1 0 -1.755026 0.369026 2.022856 35 1 0 -0.120091 -1.965631 -1.733755 36 1 0 -1.752160 -2.572909 -1.399520 37 1 0 -0.343171 -3.381838 -0.694657 38 1 0 -1.067676 1.334297 -1.263727 39 1 0 -2.718106 0.171290 -2.524767 40 1 0 -5.976007 -1.369979 0.872871 41 1 0 -5.106233 -0.186495 -3.168903 42 1 0 -3.783541 1.870526 2.347726 43 1 0 3.092351 -1.056910 3.208877 44 1 0 -3.189157 4.403556 -0.905308 45 1 0 5.064203 -0.543943 2.339123 46 1 0 3.253685 -0.528121 -1.558720 47 1 0 7.242958 -0.014488 1.340709 48 1 0 5.450964 0.006054 -2.574484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497805 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123600 4.944875 7 N 5.805590 4.562098 6.340281 2.859920 1.361114 8 N 6.986642 4.557248 5.835110 4.799834 2.196684 9 N 9.349212 12.933416 15.822786 9.619163 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503008 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372198 2.818297 5.004316 15 C 1.755707 4.177090 7.841719 2.980826 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291454 9.970651 4.342716 5.732532 19 C 6.532892 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431504 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030370 5.800719 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131277 5.174385 6.776324 25 C 6.931902 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415667 6.486564 7.792063 27 C 4.985240 8.162216 11.110557 5.013048 7.061842 28 C 6.062722 10.024849 13.530476 7.443844 8.885612 29 C 6.297773 9.529278 12.338070 6.195650 8.250241 30 C 6.763726 10.391632 13.503818 7.325942 9.099166 31 C 8.182440 11.784239 14.765683 8.563773 10.369619 32 H 2.792865 2.384939 6.102384 3.303280 4.044403 33 H 3.169921 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915284 5.432173 3.124239 5.125778 37 H 3.965029 4.651576 7.072136 3.841154 5.918626 38 H 5.097768 4.559298 6.329191 0.973979 2.528328 39 H 6.397133 4.495186 4.500342 2.338638 3.879276 40 H 6.953927 2.578818 2.611444 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992526 5.760321 4.855218 2.130686 43 H 2.443901 6.818628 11.098986 6.059850 6.589618 44 H 7.884495 6.060817 6.605063 4.668828 3.130900 45 H 4.405046 8.662618 12.625252 6.917907 7.887929 46 H 4.927942 7.580340 10.212281 4.181634 6.528704 47 H 6.755973 10.860322 14.509670 8.450707 9.721859 48 H 7.127422 10.038430 12.483573 6.420996 8.672678 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259542 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134711 11.886404 1.529507 14 C 2.976526 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254085 12.994161 2.566538 17 C 5.484104 3.630466 4.466748 12.256801 2.548544 18 C 1.377974 6.117373 7.906019 6.863426 4.428344 19 C 6.873089 5.025309 4.696937 14.280697 3.858752 20 C 6.819285 4.602809 4.891212 13.600061 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444837 7.936764 7.764973 4.747955 23 C 7.395705 5.194957 4.979763 14.531222 4.325179 24 C 2.452685 6.938162 8.890292 5.399670 5.567447 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995537 9.862947 4.835584 6.807055 27 C 2.837452 6.983336 9.106201 4.835969 5.722202 28 C 4.879075 8.940548 10.899040 3.515384 7.935300 29 C 4.221949 8.043986 10.216561 3.514523 7.022653 30 C 5.079090 8.969866 11.069532 2.592847 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924193 11.200957 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499822 6.754235 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848402 2.036546 4.123305 9.901450 1.933710 39 H 5.242441 3.559117 4.831461 11.546908 2.716139 40 H 7.614854 5.836199 5.196409 15.126032 4.720002 41 H 7.550353 5.200615 5.515589 13.995633 4.713463 42 H 6.480331 3.238616 2.156082 13.286135 3.897748 43 H 3.361928 7.264600 8.658296 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245119 9.945248 5.638850 7.038421 46 H 2.461048 6.383054 8.545073 5.654549 5.008141 47 H 5.844814 9.812751 11.704379 3.497487 8.886337 48 H 4.853835 8.324320 10.556860 3.495645 7.400314 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896800 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842316 20 C 4.741350 4.805389 2.441104 4.652800 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485165 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932429 5.641405 7.049969 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687628 8.310156 6.611697 4.721863 27 C 5.227046 6.045797 7.131985 5.283651 4.131765 28 C 7.355671 7.865524 9.434800 7.672029 5.972255 29 C 6.590749 7.325676 8.410758 6.556567 5.515998 30 C 7.549329 8.154404 9.488152 7.656207 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173024 5.056530 3.427959 5.629171 6.493661 41 H 5.621536 5.718177 3.426277 5.354411 7.007204 42 H 4.941369 2.866121 3.708868 6.203378 5.552242 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752507 8.532572 6.954188 4.842847 46 H 4.582163 5.547622 6.332913 4.472192 3.733362 47 H 8.292694 8.715588 10.397204 8.667880 6.866072 48 H 7.060873 7.837444 8.700672 6.854965 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785489 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125637 2.427381 0.000000 21 C 3.402130 4.127122 6.924965 4.114125 4.741282 22 C 6.649441 7.239772 1.376703 8.010791 8.519381 23 C 2.366287 2.385798 8.641046 1.387354 1.386599 24 C 7.941633 7.779522 1.463879 9.287644 9.147621 25 C 4.567217 4.128240 7.414605 5.156640 4.759714 26 C 9.123936 9.107433 2.503358 10.490176 10.477681 27 C 8.196529 7.623513 2.482287 9.483034 8.981763 28 C 10.336040 10.121241 3.772444 11.691494 11.500136 29 C 9.523873 8.803100 3.759310 10.793022 10.149142 30 C 10.524804 9.993366 4.270600 11.838380 11.359640 31 C 11.873927 11.218379 5.693945 13.172070 12.572910 32 H 2.772137 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237148 5.201589 35 H 4.537992 3.777440 4.084468 5.554295 4.932953 36 H 3.347811 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284893 5.519712 5.551002 38 H 3.973710 2.853334 4.934911 5.020711 4.165436 39 H 3.352958 1.084760 6.559274 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883592 3.402243 1.083672 42 H 3.308059 4.620575 7.161969 3.951115 5.121111 43 H 7.562599 8.271624 2.221464 8.915802 9.539925 44 H 5.448550 4.657882 8.147879 5.913411 5.173086 45 H 9.206924 9.459383 2.733616 10.582656 10.810454 46 H 7.470064 6.706901 2.674743 8.704366 8.043640 47 H 11.248062 11.131784 4.647523 12.615402 12.512354 48 H 9.895632 8.926789 4.628930 11.105514 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664147 5.218718 8.241946 0.000000 26 C 8.987500 3.009875 11.079725 1.404596 9.261145 27 C 8.382431 3.777856 9.803276 1.404065 8.287760 28 C 10.113039 4.392573 12.197013 2.426398 10.192275 29 C 9.577455 4.954255 11.044866 2.426744 9.312713 30 C 10.389896 5.209895 12.190078 2.806824 10.223380 31 C 11.663678 6.608818 13.463967 4.230181 11.362723 32 H 4.769407 4.220695 4.865210 5.680621 5.927804 33 H 3.261399 3.777071 6.106433 4.772429 3.893302 34 H 2.650051 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949565 5.809698 4.298592 6.363691 6.447186 37 H 6.865291 4.714224 5.933426 5.295524 7.529824 38 H 3.739955 5.586804 5.063451 5.680925 3.226358 39 H 4.611132 7.203519 3.373345 7.386067 4.187610 40 H 4.581814 8.530250 2.162902 10.014641 5.867471 41 H 5.565295 9.384208 2.144957 9.807367 5.254104 42 H 1.081383 6.873567 4.810223 8.374186 3.149091 43 H 7.545236 1.080707 9.798919 2.938023 8.440640 44 H 3.132581 8.506057 5.763957 8.849561 1.081013 45 H 8.994393 2.702597 11.292860 2.164341 9.474725 46 H 7.864558 4.051346 8.925980 2.148186 7.686461 47 H 10.907894 5.048940 13.172283 3.409714 11.036763 48 H 10.014505 5.899607 11.226347 3.410425 9.560144 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069405 7.517302 8.391088 33 H 5.747252 5.236956 6.895093 6.474619 7.219554 34 H 6.980624 6.633678 8.245469 7.953399 8.685367 35 H 6.244794 4.596367 7.173099 5.787497 6.985136 36 H 7.692344 6.284744 8.739643 7.524226 8.673953 37 H 6.527724 5.374627 7.590564 6.620326 7.638498 38 H 6.927974 5.495888 7.831745 6.592447 7.692276 39 H 8.742105 7.057003 9.650022 8.146785 9.392428 40 H 11.161096 10.312262 12.409100 11.648399 12.641516 41 H 11.164499 9.507712 12.112978 10.597556 11.862537 42 H 9.276505 8.867820 10.477176 10.116254 10.869276 43 H 2.893369 4.318028 4.226338 5.310344 5.280368 44 H 9.867928 8.764442 10.700643 9.687614 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410570 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061430 2.564594 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550897 4.311898 4.500805 4.652688 3.455693 40 H 14.000617 4.536962 6.138541 4.707790 6.437472 41 H 13.013019 5.810847 6.567360 6.204317 5.485124 42 H 12.187019 4.674180 3.656004 2.544585 6.692940 43 H 6.607764 5.156997 4.584939 5.190087 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829745 5.822024 6.887338 6.744363 46 H 4.593725 5.575010 4.866918 6.222520 3.671435 47 H 2.674471 8.946559 7.720706 9.031950 8.214242 48 H 2.673213 8.048978 7.046047 8.555325 5.969172 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119272 4.649122 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157311 6.977075 4.550391 5.269132 4.181266 43 H 6.856009 5.696111 6.559564 8.254972 9.369634 44 H 7.140047 8.291947 3.748266 4.555943 6.652982 45 H 8.034734 6.818883 7.355831 9.205070 11.167742 46 H 5.409712 4.672010 4.714847 6.089722 9.581679 47 H 9.745076 8.545824 8.812998 10.686403 13.296513 48 H 7.740580 6.970191 6.780485 8.170892 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423554 7.522589 0.000000 44 H 5.465127 4.165545 9.284425 0.000000 45 H 11.571685 9.171276 2.215357 10.154902 0.000000 46 H 8.520425 8.398594 4.799545 8.139939 4.297837 47 H 13.147954 11.231697 4.669500 11.549577 2.454409 48 H 10.575671 10.629228 6.335631 9.837473 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978475987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2875 1260. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 -0.000004137 -0.000002086 2 9 -0.000000207 -0.000003007 -0.000002097 3 9 0.000000292 0.000001969 -0.000002433 4 8 0.000000136 0.000001849 0.000000673 5 7 -0.000000410 -0.000001557 0.000003117 6 7 0.000000037 -0.000000251 -0.000001185 7 7 -0.000000073 0.000000123 0.000004374 8 7 -0.000000358 -0.000001742 0.000005137 9 7 0.000000317 0.000003323 0.000002354 10 6 0.000000044 0.000000051 -0.000000243 11 6 0.000000090 -0.000000523 -0.000002331 12 6 -0.000000258 -0.000001835 0.000001296 13 6 0.000000077 0.000000526 -0.000000772 14 6 0.000000283 0.000001467 -0.000003789 15 6 -0.000000168 -0.000001377 -0.000001821 16 6 -0.000000092 -0.000001013 -0.000001682 17 6 0.000000277 0.000002631 -0.000000626 18 6 0.000000065 -0.000001480 -0.000000823 19 6 0.000000111 -0.000000542 -0.000002272 20 6 0.000000259 0.000003110 -0.000001124 21 6 -0.000000283 -0.000002623 0.000003467 22 6 -0.000000270 -0.000003654 -0.000001274 23 6 0.000000211 0.000001490 -0.000001852 24 6 -0.000000022 -0.000000505 -0.000000227 25 6 -0.000000243 0.000000119 0.000005496 26 6 -0.000000334 -0.000001754 0.000000223 27 6 0.000000218 0.000001727 0.000000213 28 6 -0.000000076 -0.000000764 0.000000935 29 6 0.000000152 0.000002700 0.000000831 30 6 0.000000130 0.000001489 0.000001032 31 6 -0.000000055 0.000002462 0.000001969 32 1 -0.000000029 -0.000001740 -0.000003211 33 1 -0.000000267 -0.000001976 0.000001962 34 1 -0.000000325 -0.000003372 0.000000483 35 1 0.000000371 0.000002744 -0.000002995 36 1 0.000000352 0.000002095 -0.000004207 37 1 0.000000306 0.000001065 -0.000005298 38 1 0.000000095 0.000001931 0.000002160 39 1 0.000000374 0.000003853 0.000000033 40 1 -0.000000031 -0.000001806 -0.000002909 41 1 0.000000466 0.000004727 -0.000000882 42 1 -0.000000454 -0.000003988 0.000002578 43 1 -0.000000408 -0.000004982 -0.000001078 44 1 -0.000000161 0.000001235 0.000006751 45 1 -0.000000314 -0.000003469 0.000000055 46 1 0.000000283 0.000002684 -0.000000174 47 1 -0.000000170 -0.000001718 0.000001246 48 1 0.000000370 0.000004444 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= -1.18D-11 DEPred=-1.05D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.69866483D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 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-0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.133322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455997 2.590360 2 9 0 -3.561557 -1.046825 1.719228 3 9 0 -6.947960 -0.992625 -1.521396 4 8 0 -0.807810 0.398152 -1.194912 5 7 0 -2.256767 1.996809 0.866899 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030652 2.790690 -0.215346 8 7 0 -3.938274 3.410149 0.846282 9 7 0 8.794285 0.587411 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501016 0.250458 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760048 -2.410790 -0.970513 15 6 0 0.517353 -1.309152 0.857985 16 6 0 -3.939318 -0.824015 0.435021 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271886 -1.034820 0.121719 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399941 2.371780 1.469662 22 6 0 2.418164 -1.093335 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998431 -0.576513 0.455660 25 6 0 -3.068445 3.618055 -0.172510 26 6 0 5.138318 -0.426540 1.262540 27 6 0 4.131929 -0.414764 -0.932654 28 6 0 6.369652 -0.127744 0.707302 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030037 -0.683440 31 6 0 7.755491 0.336298 -1.260645 32 1 0 -1.480909 -1.969989 1.007474 33 1 0 -0.388116 1.150033 1.199536 34 1 0 -1.755027 0.369031 2.022854 35 1 0 -0.120090 -1.965630 -1.733754 36 1 0 -1.752158 -2.572909 -1.399519 37 1 0 -0.343168 -3.381837 -0.694655 38 1 0 -1.067679 1.334297 -1.263731 39 1 0 -2.718110 0.171289 -2.524767 40 1 0 -5.976004 -1.369984 0.872876 41 1 0 -5.106238 -0.186499 -3.168899 42 1 0 -3.783539 1.870534 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189161 4.403554 -0.905318 45 1 0 5.064210 -0.543975 2.339122 46 1 0 3.253681 -0.528092 -1.558716 47 1 0 7.242965 -0.014519 1.340709 48 1 0 5.450960 0.006083 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944876 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986644 4.557254 5.835112 4.799834 2.196684 9 N 9.349212 12.933414 15.822790 9.619167 11.440499 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970652 4.342720 5.732535 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431510 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030374 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174390 6.776327 25 C 6.931905 5.057957 6.174827 4.064917 2.089888 26 C 4.687810 8.733907 12.415670 6.486573 7.792075 27 C 4.985240 8.162212 11.110558 5.013047 7.061835 28 C 6.062721 10.024849 13.530480 7.443853 8.885623 29 C 6.297772 9.529275 12.338072 6.195649 8.250235 30 C 6.763725 10.391630 13.503821 7.325946 9.099168 31 C 8.182439 11.784237 14.765686 8.563777 10.369622 32 H 2.792864 2.384936 6.102382 3.303280 4.044404 33 H 3.169924 3.894482 7.417951 2.544573 2.078348 34 H 3.160367 2.315251 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520074 5.199010 36 H 4.846372 3.915283 5.432174 3.124238 5.125779 37 H 3.965028 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637913 2.992535 5.760324 4.855219 2.130686 43 H 2.443901 6.818625 11.098986 6.059854 6.589622 44 H 7.884498 6.060821 6.605064 4.668827 3.130900 45 H 4.405045 8.662619 12.625257 6.917920 7.887948 46 H 4.927941 7.580334 10.212280 4.181626 6.528688 47 H 6.755972 10.860323 14.509675 8.450719 9.721874 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151000 13.294807 0.000000 10 C 3.259544 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608355 1.545997 13 C 4.680499 3.328903 4.134712 11.886407 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254089 12.994162 2.566538 17 C 5.484106 3.630464 4.466747 12.256806 2.548544 18 C 1.377974 6.117377 7.906022 6.863426 4.428346 19 C 6.873089 5.025310 4.696941 14.280698 3.858752 20 C 6.819287 4.602807 4.891212 13.600066 3.841609 21 C 6.177041 2.211265 1.325373 12.734074 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531225 4.325179 24 C 2.452685 6.938166 8.890295 5.399670 5.567449 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995552 9.862960 4.835584 6.807061 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940561 10.899052 3.515384 7.935305 29 C 4.221949 8.043980 10.216553 3.514522 7.022651 30 C 5.079089 8.969870 11.069534 2.592847 8.037531 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656495 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016561 3.494626 38 H 3.848404 2.036544 4.123304 9.901455 1.933710 39 H 5.242445 3.559113 4.831458 11.546915 2.716139 40 H 7.614853 5.836201 5.196415 15.126032 4.720002 41 H 7.550356 5.200612 5.515587 13.995639 4.713463 42 H 6.480332 3.238616 2.156081 13.286135 3.897750 43 H 3.361928 7.264605 8.658299 7.724211 5.755657 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245142 9.945269 5.638850 7.038430 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812771 11.704397 3.497487 8.886344 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465132 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155514 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932430 5.641408 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180392 26 C 6.160018 6.687637 8.310161 6.611694 4.721863 27 C 5.227046 6.045792 7.131984 5.283654 4.131765 28 C 7.355671 7.865532 9.434805 7.672026 5.972255 29 C 6.590749 7.325671 8.410758 6.556569 5.515998 30 C 7.549329 8.154406 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793644 8.952378 7.719245 32 H 1.095862 2.801150 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007206 42 H 4.941371 2.866121 3.708870 6.203381 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752522 8.532579 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715600 10.397210 8.667876 6.866072 48 H 7.060872 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785492 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287645 9.147624 25 C 4.567219 4.128238 7.414608 5.156643 4.759712 26 C 9.123938 9.107439 2.503358 10.490178 10.477687 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336043 10.121248 3.772444 11.691497 11.500143 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524805 9.993370 4.270600 11.838381 11.359645 31 C 11.873928 11.218383 5.693945 13.172071 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932956 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284891 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620576 7.161970 3.951121 5.121113 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147883 5.913414 5.173084 45 H 9.206928 9.459392 2.733616 10.582659 10.810462 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248066 11.131793 4.647522 12.615405 12.512362 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712843 8.830750 0.000000 24 C 8.028483 2.531810 9.800411 0.000000 25 C 2.088018 7.664151 5.218718 8.241950 0.000000 26 C 8.987511 3.009875 11.079729 1.404596 9.261160 27 C 8.382423 3.777856 9.803276 1.404065 8.287752 28 C 10.113048 4.392573 12.197017 2.426397 10.192289 29 C 9.577448 4.954255 11.044867 2.426744 9.312706 30 C 10.389897 5.209895 12.190081 2.806824 10.223384 31 C 11.663680 6.608817 13.463970 4.230180 11.362727 32 H 4.769409 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772432 3.893302 34 H 2.650050 4.435214 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363690 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739954 5.586809 5.063452 5.680930 3.226357 39 H 4.611131 7.203523 3.373345 7.386073 4.187606 40 H 4.581819 8.530248 2.162902 10.014640 5.867475 41 H 5.565294 9.384210 2.144957 9.807372 5.254101 42 H 1.081383 6.873568 4.810226 8.374187 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440644 44 H 3.132582 8.506062 5.763957 8.849565 1.081013 45 H 8.994411 2.702596 11.292865 2.164341 9.474749 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907910 5.048940 13.172289 3.409714 11.036784 48 H 10.014492 5.899607 11.226347 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747263 5.236949 6.895102 6.474613 7.219556 34 H 6.980631 6.633673 8.245476 7.953395 8.685368 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692341 6.284746 8.739640 7.524228 8.673953 37 H 6.527717 5.374631 7.590557 6.620330 7.638496 38 H 6.927986 5.495885 7.831757 6.592444 7.692281 39 H 8.742114 7.057005 9.650031 8.146787 9.392434 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164507 9.507715 12.112986 10.597559 11.862543 42 H 9.276514 8.867813 10.477184 10.116248 10.869277 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867944 8.764434 10.700659 9.687606 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545934 3.311438 0.000000 34 H 10.061431 2.564596 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715482 0.000000 36 H 9.943749 2.496138 4.740885 4.513054 1.773174 37 H 8.929342 2.486968 4.912008 4.842232 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465308 39 H 10.550903 4.311898 4.500805 4.652686 3.455696 40 H 14.000617 4.536959 6.138541 4.707788 6.437472 41 H 13.013025 5.810847 6.567360 6.204316 5.485128 42 H 12.187019 4.674183 3.656003 2.544585 6.692943 43 H 6.607764 5.156996 4.584943 5.190090 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822043 6.887350 6.744359 46 H 4.593725 5.575011 4.866903 6.222510 3.671442 47 H 2.674472 8.946557 7.720720 9.031959 8.214239 48 H 2.673213 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269132 4.181272 43 H 6.856009 5.696109 6.559569 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555938 6.652986 45 H 8.034729 6.818871 7.355848 9.205081 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581676 47 H 9.745072 8.545815 8.813013 10.686414 13.296514 48 H 7.740583 6.970198 6.780476 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284431 0.000000 45 H 11.571694 9.171292 2.215356 10.154928 0.000000 46 H 8.520424 8.398580 4.799544 8.139919 4.297837 47 H 13.147964 11.231709 4.669500 11.549600 2.454410 48 H 10.575673 10.629217 6.335630 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976599153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2289 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2586 183. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 -0.000004124 -0.000002075 2 9 -0.000000213 -0.000002980 -0.000002123 3 9 0.000000333 0.000001977 -0.000002431 4 8 0.000000172 0.000001809 0.000000681 5 7 -0.000000384 -0.000001554 0.000003155 6 7 0.000000111 -0.000000226 -0.000001237 7 7 -0.000000124 0.000000046 0.000004459 8 7 -0.000000382 -0.000001652 0.000005150 9 7 0.000000293 0.000003357 0.000002372 10 6 0.000000071 0.000000061 -0.000000256 11 6 0.000000094 -0.000000466 -0.000002338 12 6 -0.000000253 -0.000001782 0.000001311 13 6 0.000000098 0.000000510 -0.000000745 14 6 0.000000309 0.000001468 -0.000003795 15 6 -0.000000167 -0.000001432 -0.000001770 16 6 -0.000000177 -0.000001043 -0.000001596 17 6 0.000000270 0.000002645 -0.000000684 18 6 0.000000092 -0.000001475 -0.000000838 19 6 0.000000139 -0.000000525 -0.000002332 20 6 0.000000207 0.000003100 -0.000001124 21 6 -0.000000179 -0.000002698 0.000003374 22 6 -0.000000297 -0.000003677 -0.000001315 23 6 0.000000190 0.000001479 -0.000001808 24 6 -0.000000083 -0.000000494 -0.000000288 25 6 -0.000000288 0.000000185 0.000005436 26 6 -0.000000479 -0.000001808 0.000000212 27 6 0.000000175 0.000001725 0.000000368 28 6 -0.000000073 -0.000000791 0.000001173 29 6 -0.000000066 0.000002684 0.000000701 30 6 0.000000074 0.000001508 0.000001042 31 6 0.000000268 0.000002461 0.000001825 32 1 -0.000000036 -0.000001737 -0.000003193 33 1 -0.000000257 -0.000002008 0.000001966 34 1 -0.000000318 -0.000003402 0.000000494 35 1 0.000000373 0.000002744 -0.000002995 36 1 0.000000341 0.000002102 -0.000004206 37 1 0.000000305 0.000001062 -0.000005292 38 1 0.000000079 0.000001938 0.000002156 39 1 0.000000388 0.000003857 0.000000029 40 1 -0.000000033 -0.000001803 -0.000002918 41 1 0.000000484 0.000004729 -0.000000875 42 1 -0.000000470 -0.000004025 0.000002581 43 1 -0.000000442 -0.000004979 -0.000001070 44 1 -0.000000162 0.000001244 0.000006756 45 1 -0.000000262 -0.000003434 0.000000032 46 1 0.000000311 0.000002676 -0.000000190 47 1 -0.000000131 -0.000001699 0.000001242 48 1 0.000000414 0.000004447 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000044 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -4.55D-13 DEPred=-1.13D-12 R= 4.01D-01 Trust test= 4.01D-01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.22679033D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68976 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.859778D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561557 -1.046821 1.719228 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807810 0.398152 -1.194913 5 7 0 -2.256767 1.996808 0.866901 6 7 0 1.600791 -1.023309 0.196125 7 7 0 -2.030652 2.790691 -0.215344 8 7 0 -3.938274 3.410147 0.846287 9 7 0 8.794286 0.587411 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250456 12 6 0 -1.428044 0.829452 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970515 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690200 -0.895048 1.030122 19 6 0 -5.271887 -1.034817 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371778 1.469665 22 6 0 2.418163 -1.093335 2.365033 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998431 -0.576513 0.455659 25 6 0 -3.068446 3.618055 -0.172506 26 6 0 5.138316 -0.426534 1.262541 27 6 0 4.131931 -0.414770 -0.932655 28 6 0 6.369650 -0.127738 0.707303 29 6 0 5.358911 -0.115977 -1.500379 30 6 0 6.490982 0.030037 -0.683439 31 6 0 7.755492 0.336298 -1.260645 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388115 1.150033 1.199535 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965629 -1.733756 36 1 0 -1.752158 -2.572908 -1.399522 37 1 0 -0.343169 -3.381837 -0.694658 38 1 0 -1.067679 1.334297 -1.263732 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872876 41 1 0 -5.106238 -0.186500 -3.168900 42 1 0 -3.783538 1.870530 2.347726 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189162 4.403555 -0.905313 45 1 0 5.064207 -0.543964 2.339123 46 1 0 3.253684 -0.528102 -1.558717 47 1 0 7.242962 -0.014509 1.340710 48 1 0 5.450962 0.006072 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899465 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123603 4.944876 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986642 4.557248 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822790 9.619167 11.440499 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431504 5.731849 4.208837 1.345649 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131279 5.174390 6.776325 25 C 6.931903 5.057953 6.174826 4.064919 2.089888 26 C 4.687810 8.733906 12.415669 6.486571 7.792070 27 C 4.985240 8.162213 11.110559 5.013049 7.061838 28 C 6.062721 10.024849 13.530479 7.443851 8.885619 29 C 6.297772 9.529276 12.338073 6.195651 8.250237 30 C 6.763725 10.391631 13.503821 7.325946 9.099168 31 C 8.182440 11.784238 14.765687 8.563777 10.369622 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900120 2.520074 5.199011 36 H 4.846372 3.915287 5.432174 3.124237 5.125778 37 H 3.965029 4.651577 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953923 2.578817 2.611443 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401297 42 H 5.637909 2.992527 5.760323 4.855218 2.130686 43 H 2.443901 6.818624 11.098984 6.059853 6.589619 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662618 12.625255 6.917917 7.887941 46 H 4.927941 7.580337 10.212282 4.181630 6.528695 47 H 6.755972 10.860322 14.509674 8.450716 9.721869 48 H 7.127422 10.038428 12.483576 6.420994 8.672671 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151001 13.294808 0.000000 10 C 3.259544 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545997 13 C 4.680499 3.328903 4.134711 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539501 16 C 5.548837 4.139089 4.254086 12.994163 2.566539 17 C 5.484106 3.630466 4.466749 12.256806 2.548544 18 C 1.377974 6.117377 7.906021 6.863426 4.428346 19 C 6.873090 5.025308 4.696938 14.280699 3.858752 20 C 6.819287 4.602809 4.891214 13.600067 3.841609 21 C 6.177040 2.211264 1.325373 12.734074 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747956 23 C 7.395706 5.194956 4.979764 14.531226 4.325179 24 C 2.452685 6.938166 8.890294 5.399670 5.567448 25 C 6.593931 1.327924 1.355642 12.343111 4.069018 26 C 3.742655 7.995548 9.862955 4.835584 6.807058 27 C 2.837452 6.983333 9.106197 4.835969 5.722200 28 C 4.879075 8.940559 10.899048 3.515385 7.935303 29 C 4.221949 8.043984 10.216557 3.514523 7.022652 30 C 5.079089 8.969871 11.069535 2.592847 8.037531 31 C 6.469239 10.143240 12.273218 1.169490 9.363325 32 H 3.324359 4.945864 5.916967 10.938201 2.137571 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848405 2.036546 4.123306 9.901456 1.933710 39 H 5.242444 3.559117 4.831462 11.546915 2.716139 40 H 7.614854 5.836198 5.196410 15.126033 4.720002 41 H 7.550356 5.200614 5.515590 13.995640 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361927 7.264603 8.658296 7.724211 5.755655 44 H 7.321726 2.102269 2.148518 12.603782 4.910089 45 H 4.100910 8.245135 9.945261 5.638850 7.038427 46 H 2.461048 6.383044 8.545063 5.654549 5.008137 47 H 5.844814 9.812766 11.704391 3.497488 8.886342 48 H 4.853834 8.324313 10.556853 3.495645 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821146 4.502907 17 C 3.561665 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465130 5.896802 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721862 27 C 5.227046 6.045793 7.131985 5.283653 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590749 7.325672 8.410758 6.556568 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492365 10.793644 8.952378 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182765 3.502188 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893886 2.131671 3.593999 4.909474 40 H 5.173023 5.056529 3.427958 5.629172 6.493660 41 H 5.621536 5.718177 3.426278 5.354412 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337549 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547614 6.332911 4.472196 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060872 7.837437 8.700671 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785492 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114126 4.741284 22 C 6.649440 7.239773 1.376703 8.010789 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147624 25 C 4.567217 4.128240 7.414608 5.156640 4.759714 26 C 9.123937 9.107438 2.503358 10.490176 10.477685 27 C 8.196528 7.623515 2.482286 9.483034 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523873 8.803103 3.759309 10.793022 10.149145 30 C 10.524805 9.993370 4.270600 11.838382 11.359645 31 C 11.873928 11.218384 5.693945 13.172071 12.572915 32 H 2.772135 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699605 5.457699 5.719011 34 H 2.952236 4.199341 4.726883 4.237147 5.201589 35 H 4.537994 3.777441 4.084469 5.554297 4.932955 36 H 3.347813 2.966996 5.334128 4.131391 3.813414 37 H 4.555319 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308060 4.620576 7.161968 3.951117 5.121113 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448550 4.657882 8.147884 5.913411 5.173086 45 H 9.206926 9.459390 2.733616 10.582658 10.810460 46 H 7.470062 6.706901 2.674743 8.704365 8.043641 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895631 8.926791 4.628929 11.105514 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241950 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261156 27 C 8.382426 3.777856 9.803277 1.404065 8.287757 28 C 10.113044 4.392573 12.197017 2.426398 10.192286 29 C 9.577450 4.954254 11.044868 2.426744 9.312711 30 C 10.389897 5.209895 12.190081 2.806824 10.223385 31 C 11.663680 6.608817 13.463971 4.230181 11.362729 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311293 4.899357 5.688813 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586808 5.063451 5.680930 3.226359 39 H 4.611133 7.203522 3.373346 7.386072 4.187610 40 H 4.581815 8.530247 2.162902 10.014640 5.867471 41 H 5.565297 9.384209 2.144957 9.807371 5.254104 42 H 1.081383 6.873565 4.810225 8.374185 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849566 1.081013 45 H 8.994403 2.702596 11.292863 2.164341 9.474741 46 H 7.864548 4.051345 8.925980 2.148186 7.686451 47 H 10.907904 5.048940 13.172287 3.409714 11.036779 48 H 10.014497 5.899607 11.226349 3.410425 9.560137 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236950 6.895098 6.474613 7.219554 34 H 6.980626 6.633672 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284745 8.739641 7.524227 8.673953 37 H 6.527719 5.374630 7.590559 6.620328 7.638496 38 H 6.927983 5.495888 7.831755 6.592447 7.692281 39 H 8.742112 7.057006 9.650030 8.146788 9.392434 40 H 11.161096 10.312261 12.409100 11.648398 12.641516 41 H 11.164505 9.507716 12.112985 10.597560 11.862543 42 H 9.276508 8.867814 10.477180 10.116249 10.869275 43 H 2.893368 4.318027 4.226338 5.310343 5.280368 44 H 9.867941 8.764440 10.700657 9.687612 10.624599 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159778 48 H 3.873968 2.147684 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311439 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879434 4.030811 2.561921 3.493684 3.465308 39 H 10.550903 4.311897 4.500805 4.652688 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437474 41 H 13.013026 5.810845 6.567361 6.204317 5.485127 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681365 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822035 6.887343 6.744361 46 H 4.593725 5.575010 4.866907 6.222512 3.671440 47 H 2.674472 8.946558 7.720714 9.031954 8.214241 48 H 2.673213 8.048978 7.046039 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119271 4.649122 2.380489 0.000000 40 H 4.944867 6.183330 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369630 44 H 7.140047 8.291947 3.748267 4.555943 6.652981 45 H 8.034731 6.818875 7.355844 9.205078 11.167742 46 H 5.409716 4.672017 4.714841 6.089722 9.581678 47 H 9.745074 8.545818 8.813010 10.686412 13.296513 48 H 7.740582 6.970195 6.780481 8.170894 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171283 2.215357 10.154921 0.000000 46 H 8.520427 8.398584 4.799544 8.139929 4.297837 47 H 13.147962 11.231703 4.669500 11.549595 2.454410 48 H 10.575675 10.629220 6.335630 9.837466 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977585577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000004142 -0.000002067 2 9 -0.000000181 -0.000003027 -0.000002018 3 9 0.000000266 0.000001961 -0.000002430 4 8 0.000000133 0.000001850 0.000000708 5 7 -0.000000248 -0.000001557 0.000003013 6 7 -0.000000060 -0.000000260 -0.000001284 7 7 -0.000000103 0.000000225 0.000004281 8 7 -0.000000358 -0.000001653 0.000005063 9 7 0.000000241 0.000003305 0.000002399 10 6 0.000000009 0.000000036 -0.000000296 11 6 0.000000055 -0.000000500 -0.000002339 12 6 -0.000000229 -0.000001897 0.000001291 13 6 0.000000065 0.000000573 -0.000000914 14 6 0.000000273 0.000001467 -0.000003806 15 6 -0.000000034 -0.000001349 -0.000001831 16 6 0.000000033 -0.000000966 -0.000001716 17 6 0.000000254 0.000002605 -0.000000573 18 6 -0.000000181 -0.000001532 -0.000000821 19 6 0.000000027 -0.000000569 -0.000002236 20 6 0.000000380 0.000003129 -0.000001094 21 6 -0.000000446 -0.000002565 0.000003520 22 6 -0.000000307 -0.000003673 -0.000001141 23 6 0.000000192 0.000001518 -0.000001972 24 6 -0.000000027 -0.000000510 -0.000000146 25 6 -0.000000200 -0.000000005 0.000005585 26 6 0.000000014 -0.000001684 0.000000277 27 6 0.000000209 0.000001740 -0.000000029 28 6 -0.000000072 -0.000000716 0.000000664 29 6 0.000000463 0.000002734 0.000000905 30 6 0.000000225 0.000001495 0.000001145 31 6 -0.000000276 0.000002411 0.000002058 32 1 -0.000000034 -0.000001740 -0.000003198 33 1 -0.000000263 -0.000001971 0.000001962 34 1 -0.000000330 -0.000003385 0.000000526 35 1 0.000000369 0.000002739 -0.000002986 36 1 0.000000373 0.000002102 -0.000004200 37 1 0.000000306 0.000001062 -0.000005292 38 1 0.000000093 0.000001925 0.000002168 39 1 0.000000334 0.000003837 0.000000078 40 1 -0.000000066 -0.000001819 -0.000002882 41 1 0.000000467 0.000004724 -0.000000867 42 1 -0.000000483 -0.000004038 0.000002647 43 1 -0.000000395 -0.000004982 -0.000001041 44 1 -0.000000151 0.000001194 0.000006785 45 1 -0.000000332 -0.000003474 0.000000076 46 1 0.000000212 0.000002679 -0.000000200 47 1 -0.000000279 -0.000001741 0.000001201 48 1 0.000000333 0.000004443 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000041 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.01302297D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68976 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.067871D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561556 -1.046824 1.719228 3 9 0 -6.947961 -0.992624 -1.521395 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794285 0.587413 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985934 -0.386785 -0.484952 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309153 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034819 0.121720 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188475 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068445 3.618054 -0.172511 26 6 0 5.138317 -0.426539 1.262540 27 6 0 4.131929 -0.414764 -0.932654 28 6 0 6.369651 -0.127743 0.707302 29 6 0 5.358910 -0.115970 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336299 -1.260645 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388115 1.150033 1.199534 34 1 0 -1.755026 0.369031 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171288 -2.524767 40 1 0 -5.976004 -1.369983 0.872876 41 1 0 -5.106239 -0.186499 -3.168899 42 1 0 -3.783538 1.870533 2.347724 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905318 45 1 0 5.064209 -0.543975 2.339122 46 1 0 3.253681 -0.528092 -1.558716 47 1 0 7.242964 -0.014518 1.340709 48 1 0 5.450960 0.006083 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123603 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986644 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933413 15.822790 9.619166 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342720 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687810 8.733906 12.415670 6.486572 7.792073 27 C 4.985240 8.162212 11.110558 5.013046 7.061834 28 C 6.062721 10.024848 13.530480 7.443852 8.885621 29 C 6.297772 9.529274 12.338072 6.195648 8.250233 30 C 6.763725 10.391630 13.503821 7.325945 9.099166 31 C 8.182439 11.784236 14.765686 8.563776 10.369620 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544572 2.078348 34 H 3.160365 2.315251 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520074 5.199010 36 H 4.846371 3.915284 5.432175 3.124237 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637912 2.992533 5.760322 4.855218 2.130686 43 H 2.443901 6.818624 11.098985 6.059854 6.589621 44 H 7.884498 6.060820 6.605064 4.668827 3.130901 45 H 4.405046 8.662618 12.625256 6.917920 7.887946 46 H 4.927942 7.580334 10.212281 4.181625 6.528687 47 H 6.755972 10.860322 14.509675 8.450718 9.721872 48 H 7.127422 10.038425 12.483574 6.420990 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680499 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254088 12.994161 2.566539 17 C 5.484106 3.630464 4.466747 12.256806 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428346 19 C 6.873089 5.025310 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891211 13.600066 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936767 7.764972 4.747957 23 C 7.395706 5.194957 4.979763 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995550 9.862958 4.835583 6.807060 27 C 2.837452 6.983327 9.106192 4.835969 5.722199 28 C 4.879075 8.940560 10.899050 3.515384 7.935304 29 C 4.221949 8.043978 10.216552 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592846 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499820 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848404 2.036544 4.123304 9.901453 1.933710 39 H 5.242445 3.559114 4.831458 11.546914 2.716139 40 H 7.614853 5.836201 5.196413 15.126031 4.720002 41 H 7.550357 5.200612 5.515587 13.995639 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658298 7.724210 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245140 9.945268 5.638849 7.038429 46 H 2.461048 6.383034 8.545055 5.654548 5.008133 47 H 5.844814 9.812769 11.704395 3.497487 8.886343 48 H 4.853834 8.324304 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077197 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155514 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180392 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045790 7.131984 5.283654 4.131765 28 C 7.355671 7.865530 9.434805 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488154 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952378 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426278 5.354414 7.007206 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752521 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332908 4.472199 3.733362 47 H 8.292694 8.715598 10.397210 8.667876 6.866072 48 H 7.060872 7.837433 8.700669 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402133 4.127121 6.924966 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147624 25 C 4.567219 4.128237 7.414607 5.156642 4.759712 26 C 9.123937 9.107439 2.503358 10.490177 10.477687 27 C 8.196527 7.623514 2.482287 9.483033 8.981765 28 C 10.336042 10.121248 3.772444 11.691496 11.500143 29 C 9.523872 8.803102 3.759309 10.793021 10.149145 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218383 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813416 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883596 3.402243 1.083672 42 H 3.308063 4.620575 7.161969 3.951119 5.121112 43 H 7.562597 8.271626 2.221464 8.915800 9.539926 44 H 5.448552 4.657880 8.147883 5.913413 5.173084 45 H 9.206928 9.459392 2.733616 10.582659 10.810462 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248066 11.131793 4.647522 12.615404 12.512362 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987509 3.009875 11.079729 1.404596 9.261158 27 C 8.382422 3.777856 9.803276 1.404065 8.287751 28 C 10.113047 4.392573 12.197017 2.426397 10.192287 29 C 9.577446 4.954255 11.044867 2.426744 9.312705 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463970 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504446 36 H 5.949566 5.809697 4.298594 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586809 5.063452 5.680929 3.226358 39 H 4.611130 7.203523 3.373346 7.386073 4.187606 40 H 4.581817 8.530247 2.162902 10.014640 5.867474 41 H 5.565294 9.384210 2.144957 9.807372 5.254101 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506062 5.763957 8.849564 1.081013 45 H 8.994409 2.702596 11.292865 2.164341 9.474748 46 H 7.864541 4.051346 8.925979 2.148186 7.686441 47 H 10.907908 5.048940 13.172288 3.409714 11.036782 48 H 10.014490 5.899607 11.226347 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747261 5.236947 6.895100 6.474611 7.219554 34 H 6.980629 6.633671 8.245473 7.953393 8.685366 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739640 7.524228 8.673953 37 H 6.527717 5.374633 7.590558 6.620331 7.638497 38 H 6.927985 5.495884 7.831756 6.592443 7.692280 39 H 8.742114 7.057005 9.650031 8.146787 9.392434 40 H 11.161096 10.312260 12.409101 11.648397 12.641515 41 H 11.164507 9.507715 12.112986 10.597560 11.862543 42 H 9.276512 8.867812 10.477182 10.116246 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867943 8.764433 10.700658 9.687605 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564596 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465309 39 H 10.550903 4.311898 4.500805 4.652686 3.455697 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013025 5.810846 6.567360 6.204316 5.485129 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822041 6.887349 6.744359 46 H 4.593724 5.575011 4.866901 6.222509 3.671442 47 H 2.674471 8.946557 7.720718 9.031957 8.214239 48 H 2.673212 8.048979 7.046034 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649125 2.380488 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559568 8.254975 9.369630 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818872 7.355848 9.205081 11.167743 46 H 5.409718 4.672023 4.714833 6.089720 9.581676 47 H 9.745073 8.545816 8.813012 10.686414 13.296514 48 H 7.740584 6.970199 6.780475 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571694 9.171290 2.215357 10.154927 0.000000 46 H 8.520425 8.398579 4.799545 8.139918 4.297837 47 H 13.147964 11.231708 4.669500 11.549598 2.454409 48 H 10.575673 10.629215 6.335630 9.837455 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977737391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 2989. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2989. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3334 2811. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000004136 -0.000002031 2 9 -0.000000204 -0.000003012 -0.000001996 3 9 0.000000263 0.000001962 -0.000002432 4 8 0.000000139 0.000001809 0.000000705 5 7 -0.000000206 -0.000001580 0.000003051 6 7 0.000000045 -0.000000233 -0.000001223 7 7 -0.000000217 0.000000202 0.000004375 8 7 -0.000000330 -0.000001595 0.000005038 9 7 0.000000130 0.000003304 0.000002451 10 6 -0.000000002 0.000000034 -0.000000283 11 6 0.000000038 -0.000000473 -0.000002363 12 6 -0.000000200 -0.000001887 0.000001313 13 6 0.000000088 0.000000560 -0.000000924 14 6 0.000000288 0.000001483 -0.000003793 15 6 -0.000000020 -0.000001384 -0.000001844 16 6 0.000000015 -0.000000972 -0.000001734 17 6 0.000000264 0.000002606 -0.000000559 18 6 -0.000000125 -0.000001522 -0.000000871 19 6 0.000000007 -0.000000574 -0.000002243 20 6 0.000000352 0.000003124 -0.000001093 21 6 -0.000000402 -0.000002608 0.000003480 22 6 -0.000000290 -0.000003672 -0.000001226 23 6 0.000000229 0.000001522 -0.000001945 24 6 -0.000000060 -0.000000511 -0.000000134 25 6 -0.000000225 0.000000044 0.000005535 26 6 -0.000000164 -0.000001735 0.000000271 27 6 0.000000092 0.000001719 0.000000129 28 6 -0.000000143 -0.000000778 0.000000993 29 6 0.000000144 0.000002714 0.000000721 30 6 0.000000013 0.000001464 0.000001256 31 6 0.000000466 0.000002538 0.000001709 32 1 -0.000000032 -0.000001742 -0.000003195 33 1 -0.000000252 -0.000001980 0.000001975 34 1 -0.000000335 -0.000003389 0.000000517 35 1 0.000000370 0.000002740 -0.000002989 36 1 0.000000356 0.000002101 -0.000004203 37 1 0.000000309 0.000001058 -0.000005293 38 1 0.000000085 0.000001927 0.000002164 39 1 0.000000344 0.000003841 0.000000058 40 1 -0.000000054 -0.000001814 -0.000002890 41 1 0.000000464 0.000004723 -0.000000864 42 1 -0.000000476 -0.000004059 0.000002631 43 1 -0.000000422 -0.000004979 -0.000001065 44 1 -0.000000159 0.000001217 0.000006778 45 1 -0.000000322 -0.000003456 0.000000042 46 1 0.000000252 0.000002669 -0.000000186 47 1 -0.000000188 -0.000001715 0.000001227 48 1 0.000000374 0.000004444 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002027 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 0.000000023 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.24633987D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.770926D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947960 -0.992622 -1.521397 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938273 3.410147 0.846285 9 7 0 8.794285 0.587413 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970514 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138316 -0.426535 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733755 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343170 -3.381837 -0.694656 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872875 41 1 0 -5.106237 -0.186500 -3.168901 42 1 0 -3.783538 1.870530 2.347725 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905314 45 1 0 5.064207 -0.543966 2.339122 46 1 0 3.253683 -0.528101 -1.558717 47 1 0 7.242962 -0.014510 1.340709 48 1 0 5.450961 0.006075 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822789 9.619166 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174389 6.776325 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792070 27 C 4.985240 8.162213 11.110558 5.013047 7.061836 28 C 6.062721 10.024849 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338072 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325945 9.099166 31 C 8.182439 11.784237 14.765686 8.563776 10.369620 32 H 2.792864 2.384938 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900120 2.520074 5.199011 36 H 4.846372 3.915286 5.432174 3.124237 5.125778 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611443 5.840572 5.016775 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637911 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589619 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662618 12.625255 6.917917 7.887941 46 H 4.927941 7.580336 10.212281 4.181628 6.528693 47 H 6.755973 10.860322 14.509674 8.450716 9.721869 48 H 7.127422 10.038427 12.483574 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566539 17 C 5.484105 3.630466 4.466749 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819287 4.602809 4.891213 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747956 23 C 7.395706 5.194956 4.979764 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983331 9.106195 4.835969 5.722200 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043982 10.216555 3.514523 7.022651 30 C 5.079089 8.969869 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848404 2.036546 4.123305 9.901453 1.933710 39 H 5.242443 3.559117 4.831461 11.546913 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245135 9.945262 5.638850 7.038427 46 H 2.461048 6.383041 8.545061 5.654549 5.008136 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410758 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332910 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700670 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114126 4.741283 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567217 4.128240 7.414607 5.156640 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759309 10.793022 10.149144 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873928 11.218382 5.693945 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537994 3.777441 4.084469 5.554296 4.932955 36 H 3.347813 2.966997 5.334128 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620576 7.161968 3.951117 5.121113 43 H 7.562597 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147883 5.913411 5.173086 45 H 9.206927 9.459390 2.733616 10.582658 10.810460 46 H 7.470061 6.706900 2.674743 8.704364 8.043639 47 H 11.248065 11.131790 4.647522 12.615404 12.512360 48 H 9.895630 8.926789 4.628929 11.105513 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261155 27 C 8.382424 3.777856 9.803276 1.404065 8.287755 28 C 10.113044 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044867 2.426744 9.312708 30 C 10.389896 5.209895 12.190081 2.806824 10.223383 31 C 11.663678 6.608817 13.463970 4.230181 11.362726 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373346 7.386071 4.187610 40 H 4.581815 8.530248 2.162902 10.014640 5.867471 41 H 5.565296 9.384209 2.144957 9.807370 5.254104 42 H 1.081383 6.873566 4.810225 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925979 2.148186 7.686448 47 H 10.907904 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226347 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236949 6.895098 6.474613 7.219553 34 H 6.980627 6.633672 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495886 7.831754 6.592445 7.692280 39 H 8.742111 7.057005 9.650029 8.146787 9.392432 40 H 11.161096 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507714 12.112984 10.597559 11.862541 42 H 9.276509 8.867814 10.477180 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764437 10.700655 9.687609 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550901 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204317 5.485126 42 H 12.187017 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822036 6.887345 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720714 9.031954 8.214240 48 H 2.673213 8.048979 7.046037 8.555317 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369631 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818875 7.355844 9.205078 11.167742 46 H 5.409716 4.672019 4.714838 6.089720 9.581677 47 H 9.745074 8.545818 8.813009 10.686411 13.296513 48 H 7.740582 6.970196 6.780479 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171285 2.215357 10.154921 0.000000 46 H 8.520425 8.398583 4.799545 8.139926 4.297837 47 H 13.147961 11.231704 4.669500 11.549593 2.454409 48 H 10.575673 10.629219 6.335631 9.837462 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977799085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1271 576. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000004144 -0.000002038 2 9 -0.000000186 -0.000003029 -0.000002003 3 9 0.000000264 0.000001962 -0.000002431 4 8 0.000000138 0.000001860 0.000000707 5 7 -0.000000251 -0.000001562 0.000003008 6 7 0.000000005 -0.000000254 -0.000001229 7 7 -0.000000138 0.000000217 0.000004318 8 7 -0.000000357 -0.000001655 0.000005061 9 7 0.000000215 0.000003303 0.000002409 10 6 -0.000000002 0.000000037 -0.000000282 11 6 0.000000033 -0.000000494 -0.000002348 12 6 -0.000000222 -0.000001896 0.000001295 13 6 0.000000077 0.000000568 -0.000000896 14 6 0.000000280 0.000001473 -0.000003799 15 6 -0.000000031 -0.000001357 -0.000001853 16 6 0.000000014 -0.000000962 -0.000001750 17 6 0.000000258 0.000002607 -0.000000567 18 6 -0.000000155 -0.000001519 -0.000000864 19 6 0.000000019 -0.000000572 -0.000002230 20 6 0.000000357 0.000003125 -0.000001096 21 6 -0.000000432 -0.000002577 0.000003529 22 6 -0.000000284 -0.000003668 -0.000001191 23 6 0.000000219 0.000001519 -0.000001957 24 6 -0.000000025 -0.000000510 -0.000000126 25 6 -0.000000182 -0.000000000 0.000005563 26 6 -0.000000075 -0.000001706 0.000000256 27 6 0.000000172 0.000001733 0.000000047 28 6 -0.000000100 -0.000000745 0.000000797 29 6 0.000000332 0.000002727 0.000000828 30 6 0.000000120 0.000001474 0.000001193 31 6 -0.000000010 0.000002467 0.000001930 32 1 -0.000000033 -0.000001743 -0.000003194 33 1 -0.000000264 -0.000001975 0.000001964 34 1 -0.000000331 -0.000003382 0.000000521 35 1 0.000000369 0.000002739 -0.000002988 36 1 0.000000367 0.000002100 -0.000004201 37 1 0.000000308 0.000001060 -0.000005292 38 1 0.000000096 0.000001921 0.000002163 39 1 0.000000339 0.000003840 0.000000063 40 1 -0.000000055 -0.000001815 -0.000002888 41 1 0.000000462 0.000004723 -0.000000868 42 1 -0.000000473 -0.000004036 0.000002634 43 1 -0.000000405 -0.000004981 -0.000001057 44 1 -0.000000156 0.000001208 0.000006777 45 1 -0.000000333 -0.000003468 0.000000058 46 1 0.000000238 0.000002676 -0.000000189 47 1 -0.000000236 -0.000001728 0.000001213 48 1 0.000000349 0.000004442 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000019 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 Trust test= 0.00D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.31748726D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 -0.00000 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-0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.910860D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521396 4 8 0 -0.807809 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794284 0.587414 -1.735571 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155098 21 6 0 -3.399940 2.371779 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707302 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490981 0.030038 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733754 36 1 0 -1.752158 -2.572910 -1.399520 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718110 0.171288 -2.524767 40 1 0 -5.976004 -1.369982 0.872876 41 1 0 -5.106238 -0.186499 -3.168899 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189159 4.403554 -0.905318 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242963 -0.014515 1.340709 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986644 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933413 15.822789 9.619165 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431508 5.731848 4.208837 1.345650 22 C 1.710372 6.014672 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792072 27 C 4.985240 8.162212 11.110557 5.013046 7.061834 28 C 6.062721 10.024849 13.530479 7.443851 8.885620 29 C 6.297772 9.529274 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765686 8.563775 10.369619 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199011 36 H 4.846371 3.915284 5.432174 3.124237 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589620 44 H 7.884498 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662619 12.625256 6.917918 7.887945 46 H 4.927942 7.580334 10.212280 4.181625 6.528688 47 H 6.755972 10.860322 14.509675 8.450717 9.721871 48 H 7.127422 10.038426 12.483574 6.420990 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254088 12.994161 2.566539 17 C 5.484106 3.630465 4.466747 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602808 4.891211 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194957 4.979763 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983327 9.106192 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043978 10.216552 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831458 11.546913 2.716139 40 H 7.614853 5.836200 5.196412 15.126031 4.720002 41 H 7.550356 5.200613 5.515587 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245138 9.945266 5.638849 7.038428 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866072 48 H 7.060872 7.837434 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924966 4.114127 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803101 3.759309 10.793021 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121112 43 H 7.562597 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147882 5.913413 5.173084 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248065 11.131791 4.647522 12.615404 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261157 27 C 8.382422 3.777856 9.803276 1.404065 8.287751 28 C 10.113046 4.392573 12.197017 2.426397 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312705 30 C 10.389895 5.209895 12.190081 2.806824 10.223381 31 C 11.663677 6.608817 13.463969 4.230180 11.362724 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680928 3.226358 39 H 4.611130 7.203522 3.373345 7.386072 4.187606 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565294 9.384210 2.144957 9.807371 5.254101 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849563 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474745 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907906 5.048940 13.172288 3.409714 11.036780 48 H 10.014491 5.899607 11.226346 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474611 7.219553 34 H 6.980629 6.633672 8.245473 7.953393 8.685366 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638498 38 H 6.927983 5.495884 7.831754 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409101 11.648397 12.641515 41 H 11.164506 9.507714 12.112985 10.597559 11.862542 42 H 9.276511 8.867812 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764433 10.700656 9.687605 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013024 5.810847 6.567360 6.204316 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822039 6.887348 6.744360 46 H 4.593725 5.575011 4.866903 6.222509 3.671441 47 H 2.674471 8.946558 7.720716 9.031957 8.214239 48 H 2.673212 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555939 6.652984 45 H 8.034730 6.818873 7.355846 9.205080 11.167743 46 H 5.409717 4.672022 4.714834 6.089719 9.581676 47 H 9.745073 8.545817 8.813010 10.686412 13.296513 48 H 7.740583 6.970199 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571693 9.171289 2.215357 10.154924 0.000000 46 H 8.520424 8.398580 4.799545 8.139919 4.297837 47 H 13.147963 11.231707 4.669500 11.549596 2.454409 48 H 10.575672 10.629216 6.335631 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977917101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000004130 -0.000002078 2 9 -0.000000205 -0.000003005 -0.000002034 3 9 0.000000294 0.000001968 -0.000002430 4 8 0.000000136 0.000001812 0.000000691 5 7 -0.000000273 -0.000001560 0.000003080 6 7 0.000000019 -0.000000240 -0.000001241 7 7 -0.000000188 0.000000153 0.000004408 8 7 -0.000000358 -0.000001618 0.000005078 9 7 0.000000299 0.000003342 0.000002371 10 6 0.000000031 0.000000042 -0.000000262 11 6 0.000000068 -0.000000482 -0.000002348 12 6 -0.000000221 -0.000001852 0.000001312 13 6 0.000000102 0.000000542 -0.000000855 14 6 0.000000292 0.000001480 -0.000003790 15 6 -0.000000097 -0.000001397 -0.000001810 16 6 -0.000000061 -0.000000998 -0.000001704 17 6 0.000000270 0.000002620 -0.000000601 18 6 -0.000000053 -0.000001509 -0.000000837 19 6 0.000000053 -0.000000554 -0.000002276 20 6 0.000000294 0.000003113 -0.000001103 21 6 -0.000000325 -0.000002643 0.000003453 22 6 -0.000000304 -0.000003677 -0.000001215 23 6 0.000000215 0.000001506 -0.000001890 24 6 -0.000000051 -0.000000504 -0.000000205 25 6 -0.000000224 0.000000084 0.000005497 26 6 -0.000000152 -0.000001729 0.000000270 27 6 0.000000200 0.000001740 0.000000101 28 6 -0.000000072 -0.000000738 0.000000748 29 6 0.000000327 0.000002730 0.000000887 30 6 0.000000231 0.000001522 0.000001082 31 6 -0.000000214 0.000002378 0.000002028 32 1 -0.000000028 -0.000001739 -0.000003203 33 1 -0.000000262 -0.000001987 0.000001970 34 1 -0.000000329 -0.000003386 0.000000505 35 1 0.000000370 0.000002741 -0.000002992 36 1 0.000000352 0.000002100 -0.000004206 37 1 0.000000307 0.000001059 -0.000005295 38 1 0.000000085 0.000001927 0.000002162 39 1 0.000000362 0.000003848 0.000000044 40 1 -0.000000043 -0.000001809 -0.000002901 41 1 0.000000470 0.000004725 -0.000000871 42 1 -0.000000472 -0.000004040 0.000002615 43 1 -0.000000411 -0.000004979 -0.000001061 44 1 -0.000000163 0.000001227 0.000006770 45 1 -0.000000326 -0.000003459 0.000000065 46 1 0.000000246 0.000002669 -0.000000183 47 1 -0.000000233 -0.000001724 0.000001235 48 1 0.000000342 0.000004433 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000027 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 Trust test= 0.00D+00 RLast= 6.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.10846058D-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= 1.36981510D-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 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.872992D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992621 -1.521398 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996807 0.866902 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790691 -0.215342 8 7 0 -3.938274 3.410147 0.846287 9 7 0 8.794284 0.587412 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970514 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362166 -2.155100 21 6 0 -3.399940 2.371777 1.469665 22 6 0 2.418163 -1.093336 2.365033 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172505 26 6 0 5.138316 -0.426531 1.262541 27 6 0 4.131931 -0.414773 -0.932655 28 6 0 6.369649 -0.127735 0.707302 29 6 0 5.358911 -0.115979 -1.500379 30 6 0 6.490982 0.030037 -0.683440 31 6 0 7.755490 0.336298 -1.260646 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369029 2.022855 35 1 0 -0.120090 -1.965630 -1.733755 36 1 0 -1.752158 -2.572908 -1.399521 37 1 0 -0.343170 -3.381837 -0.694657 38 1 0 -1.067678 1.334297 -1.263730 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870528 2.347726 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189161 4.403555 -0.905312 45 1 0 5.064206 -0.543958 2.339123 46 1 0 3.253684 -0.528108 -1.558718 47 1 0 7.242961 -0.014502 1.340710 48 1 0 5.450963 0.006067 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986642 4.557248 5.835110 4.799835 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431504 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415668 6.486569 7.792068 27 C 4.985240 8.162214 11.110558 5.013049 7.061839 28 C 6.062721 10.024849 13.530478 7.443849 8.885617 29 C 6.297772 9.529277 12.338072 6.195651 8.250238 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182439 11.784237 14.765685 8.563775 10.369620 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520074 5.199011 36 H 4.846372 3.915286 5.432174 3.124237 5.125778 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611443 5.840572 5.016775 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637911 2.992527 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059853 6.589619 44 H 7.884497 6.060817 6.605063 4.668828 3.130901 45 H 4.405046 8.662618 12.625254 6.917914 7.887937 46 H 4.927941 7.580338 10.212282 4.181632 6.528698 47 H 6.755972 10.860322 14.509673 8.450714 9.721866 48 H 7.127422 10.038428 12.483575 6.420995 8.672673 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620514 11.150998 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976526 5.407414 6.876423 10.042898 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444839 7.936765 7.764972 4.747956 23 C 7.395706 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890294 5.399669 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995545 9.862953 4.835583 6.807057 27 C 2.837453 6.983334 9.106198 4.835968 5.722201 28 C 4.879075 8.940555 10.899046 3.515384 7.935302 29 C 4.221949 8.043985 10.216558 3.514522 7.022653 30 C 5.079089 8.969869 11.069534 2.592846 8.037530 31 C 6.469238 10.143237 12.273216 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272761 2.816375 36 H 4.023631 5.499821 6.754236 11.014899 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848404 2.036546 4.123305 9.901453 1.933710 39 H 5.242443 3.559117 4.831461 11.546912 2.716139 40 H 7.614854 5.836199 5.196409 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724210 5.755655 44 H 7.321726 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245130 9.945257 5.638849 7.038425 46 H 2.461048 6.383047 8.545066 5.654548 5.008138 47 H 5.844814 9.812761 11.704387 3.497487 8.886340 48 H 4.853834 8.324315 10.556855 3.495645 7.400312 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687632 8.310158 6.611696 4.721863 27 C 5.227046 6.045794 7.131985 5.283652 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325673 8.410758 6.556568 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920764 9.492363 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909474 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752514 8.532576 6.954186 4.842847 46 H 4.582163 5.547616 6.332912 4.472195 3.733362 47 H 8.292694 8.715593 10.397207 8.667878 6.866072 48 H 7.060872 7.837439 8.700671 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402130 4.127122 6.924966 4.114125 4.741283 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128239 7.414607 5.156640 4.759714 26 C 9.123936 9.107436 2.503358 10.490176 10.477684 27 C 8.196528 7.623515 2.482287 9.483034 8.981765 28 C 10.336041 10.121245 3.772444 11.691495 11.500140 29 C 9.523873 8.803102 3.759309 10.793022 10.149144 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218381 5.693944 13.172070 12.572912 32 H 2.772136 3.861110 4.307455 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201589 35 H 4.537993 3.777441 4.084469 5.554296 4.932954 36 H 3.347813 2.966997 5.334128 4.131390 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620575 7.161968 3.951116 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173085 45 H 9.206926 9.459388 2.733616 10.582657 10.810458 46 H 7.470063 6.706901 2.674743 8.704365 8.043641 47 H 11.248064 11.131789 4.647522 12.615403 12.512358 48 H 9.895631 8.926790 4.628929 11.105513 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987505 3.009875 11.079727 1.404596 9.261153 27 C 8.382427 3.777856 9.803277 1.404065 8.287758 28 C 10.113043 4.392573 12.197015 2.426397 10.192283 29 C 9.577452 4.954255 11.044867 2.426744 9.312712 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663678 6.608817 13.463969 4.230180 11.362726 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893302 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611132 7.203521 3.373346 7.386071 4.187610 40 H 4.581814 8.530248 2.162902 10.014641 5.867471 41 H 5.565296 9.384209 2.144957 9.807370 5.254103 42 H 1.081383 6.873566 4.810224 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506060 5.763956 8.849564 1.081013 45 H 8.994400 2.702597 11.292862 2.164341 9.474737 46 H 7.864551 4.051346 8.925980 2.148186 7.686454 47 H 10.907901 5.048940 13.172286 3.409714 11.036774 48 H 10.014499 5.899607 11.226348 3.410425 9.560139 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747256 5.236952 6.895097 6.474615 7.219554 34 H 6.980626 6.633674 8.245471 7.953396 8.685365 35 H 6.244793 4.596368 7.173098 5.787498 6.985136 36 H 7.692343 6.284745 8.739642 7.524227 8.673953 37 H 6.527721 5.374629 7.590560 6.620328 7.638497 38 H 6.927981 5.495888 7.831752 6.592447 7.692280 39 H 8.742110 7.057005 9.650027 8.146787 9.392432 40 H 11.161096 10.312261 12.409100 11.648398 12.641516 41 H 11.164503 9.507715 12.112983 10.597559 11.862541 42 H 9.276508 8.867816 10.477179 10.116251 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867937 8.764440 10.700652 9.687613 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311439 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550900 4.311897 4.500805 4.652688 3.455694 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013023 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674180 3.656003 2.544585 6.692941 43 H 6.607763 5.156996 4.584941 5.190086 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579977 6.829744 5.822032 6.887342 6.744361 46 H 4.593724 5.575010 4.866911 6.222514 3.671438 47 H 2.674471 8.946558 7.720712 9.031952 8.214241 48 H 2.673212 8.048978 7.046041 8.555320 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157312 6.977075 4.550391 5.269132 4.181267 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140047 8.291947 3.748266 4.555943 6.652982 45 H 8.034732 6.818877 7.355841 9.205076 11.167742 46 H 5.409714 4.672015 4.714843 6.089722 9.581678 47 H 9.745074 8.545820 8.813006 10.686409 13.296513 48 H 7.740581 6.970194 6.780482 8.170893 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465127 4.165545 9.284428 0.000000 45 H 11.571690 9.171282 2.215357 10.154915 0.000000 46 H 8.520426 8.398588 4.799545 8.139932 4.297837 47 H 13.147960 11.231702 4.669500 11.549589 2.454409 48 H 10.575673 10.629222 6.335630 9.837468 4.959396 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478941 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978298448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3426 3153. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000300 -0.000004145 -0.000001973 2 9 -0.000000179 -0.000003041 -0.000001956 3 9 0.000000237 0.000001957 -0.000002434 4 8 0.000000137 0.000001856 0.000000722 5 7 -0.000000203 -0.000001579 0.000002988 6 7 0.000000024 -0.000000250 -0.000001205 7 7 -0.000000168 0.000000258 0.000004296 8 7 -0.000000329 -0.000001640 0.000005035 9 7 0.000000077 0.000003269 0.000002475 10 6 -0.000000027 0.000000037 -0.000000303 11 6 0.000000014 -0.000000494 -0.000002365 12 6 -0.000000207 -0.000001913 0.000001283 13 6 0.000000064 0.000000580 -0.000000957 14 6 0.000000276 0.000001478 -0.000003807 15 6 0.000000060 -0.000001335 -0.000001908 16 6 0.000000074 -0.000000936 -0.000001790 17 6 0.000000253 0.000002598 -0.000000533 18 6 -0.000000235 -0.000001526 -0.000000904 19 6 -0.000000022 -0.000000589 -0.000002203 20 6 0.000000411 0.000003134 -0.000001086 21 6 -0.000000485 -0.000002557 0.000003544 22 6 -0.000000269 -0.000003668 -0.000001198 23 6 0.000000225 0.000001533 -0.000002007 24 6 -0.000000031 -0.000000519 -0.000000048 25 6 -0.000000179 -0.000000020 0.000005575 26 6 -0.000000088 -0.000001710 0.000000260 27 6 0.000000055 0.000001710 0.000000059 28 6 -0.000000178 -0.000000789 0.000001049 29 6 0.000000147 0.000002710 0.000000670 30 6 -0.000000032 0.000001431 0.000001341 31 6 0.000000601 0.000002614 0.000001641 32 1 -0.000000037 -0.000001750 -0.000003183 33 1 -0.000000252 -0.000001969 0.000001969 34 1 -0.000000338 -0.000003392 0.000000534 35 1 0.000000367 0.000002738 -0.000002981 36 1 0.000000372 0.000002100 -0.000004198 37 1 0.000000309 0.000001058 -0.000005290 38 1 0.000000101 0.000001920 0.000002169 39 1 0.000000321 0.000003831 0.000000081 40 1 -0.000000065 -0.000001821 -0.000002875 41 1 0.000000459 0.000004720 -0.000000859 42 1 -0.000000482 -0.000004046 0.000002654 43 1 -0.000000410 -0.000004983 -0.000001059 44 1 -0.000000154 0.000001198 0.000006786 45 1 -0.000000332 -0.000003466 0.000000035 46 1 0.000000239 0.000002677 -0.000000191 47 1 -0.000000197 -0.000001719 0.000001205 48 1 0.000000377 0.000004453 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000036 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.25065807D-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= 1.36981510D-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 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 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-0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.076444D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121718 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068444 3.618055 -0.172510 26 6 0 5.138317 -0.426539 1.262540 27 6 0 4.131929 -0.414764 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358909 -0.115971 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755027 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870533 2.347724 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189159 4.403554 -0.905318 45 1 0 5.064209 -0.543973 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242964 -0.014516 1.340708 48 1 0 5.450959 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986644 4.557253 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057957 6.174827 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110556 5.013045 7.061834 28 C 6.062721 10.024849 13.530479 7.443850 8.885621 29 C 6.297772 9.529275 12.338070 6.195647 8.250233 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784237 14.765685 8.563775 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199011 36 H 4.846372 3.915283 5.432174 3.124238 5.125778 37 H 3.965028 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637913 2.992533 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060821 6.605064 4.668827 3.130900 45 H 4.405046 8.662620 12.625256 6.917918 7.887946 46 H 4.927942 7.580334 10.212279 4.181624 6.528688 47 H 6.755972 10.860323 14.509674 8.450716 9.721872 48 H 7.127422 10.038426 12.483572 6.420989 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484105 3.630464 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696940 14.280697 3.858752 20 C 6.819287 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983327 9.106192 4.835969 5.722198 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043978 10.216552 3.514522 7.022650 30 C 5.079089 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831458 11.546912 2.716139 40 H 7.614853 5.836201 5.196414 15.126032 4.720002 41 H 7.550355 5.200612 5.515587 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897750 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245139 9.945267 5.638850 7.038429 46 H 2.461048 6.383034 8.545055 5.654549 5.008133 47 H 5.844814 9.812767 11.704394 3.497487 8.886343 48 H 4.853834 8.324304 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909474 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752521 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332907 4.472198 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866072 48 H 7.060872 7.837434 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127121 6.924967 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414607 5.156642 4.759712 26 C 9.123938 9.107438 2.503358 10.490177 10.477686 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218381 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201587 35 H 4.537992 3.777442 4.084468 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308063 4.620575 7.161969 3.951119 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147881 5.913413 5.173084 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470059 6.706897 2.674743 8.704362 8.043637 47 H 11.248066 11.131791 4.647522 12.615404 12.512360 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382422 3.777856 9.803275 1.404065 8.287751 28 C 10.113047 4.392573 12.197016 2.426397 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312704 30 C 10.389896 5.209895 12.190080 2.806824 10.223381 31 C 11.663678 6.608817 13.463969 4.230180 11.362724 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893302 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386071 4.187606 40 H 4.581818 8.530248 2.162902 10.014640 5.867474 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873568 4.810225 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849563 1.081013 45 H 8.994409 2.702596 11.292864 2.164341 9.474746 46 H 7.864541 4.051346 8.925977 2.148186 7.686440 47 H 10.907907 5.048940 13.172288 3.409714 11.036780 48 H 10.014491 5.899607 11.226345 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236948 6.895100 6.474612 7.219554 34 H 6.980630 6.633672 8.245474 7.953394 8.685367 35 H 6.244792 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927983 5.495882 7.831754 6.592442 7.692278 39 H 8.742112 7.057003 9.650029 8.146785 9.392432 40 H 11.161097 10.312259 12.409101 11.648397 12.641516 41 H 11.164505 9.507713 12.112984 10.597557 11.862541 42 H 9.276513 8.867812 10.477183 10.116247 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764432 10.700655 9.687604 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204316 5.485127 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190089 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887349 6.744359 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674472 8.946557 7.720717 9.031958 8.214239 48 H 2.673213 8.048979 7.046035 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181271 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818872 7.355846 9.205080 11.167744 46 H 5.409717 4.672022 4.714832 6.089718 9.581675 47 H 9.745073 8.545816 8.813010 10.686411 13.296514 48 H 7.740583 6.970199 6.780474 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571692 9.171290 2.215357 10.154925 0.000000 46 H 8.520423 8.398580 4.799545 8.139918 4.297837 47 H 13.147962 11.231708 4.669500 11.549596 2.454409 48 H 10.575670 10.629216 6.335631 9.837454 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977592021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2412 916. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 -0.000004146 -0.000001984 2 9 -0.000000203 -0.000003023 -0.000001954 3 9 0.000000233 0.000001956 -0.000002434 4 8 0.000000127 0.000001819 0.000000709 5 7 -0.000000123 -0.000001557 0.000002952 6 7 0.000000065 -0.000000238 -0.000001182 7 7 -0.000000268 0.000000228 0.000004390 8 7 -0.000000364 -0.000001571 0.000005006 9 7 0.000000150 0.000003310 0.000002443 10 6 -0.000000021 0.000000028 -0.000000282 11 6 -0.000000008 -0.000000471 -0.000002379 12 6 -0.000000208 -0.000001897 0.000001318 13 6 0.000000080 0.000000572 -0.000000979 14 6 0.000000288 0.000001480 -0.000003797 15 6 0.000000018 -0.000001369 -0.000001903 16 6 0.000000068 -0.000000952 -0.000001784 17 6 0.000000261 0.000002598 -0.000000520 18 6 -0.000000206 -0.000001537 -0.000000912 19 6 -0.000000024 -0.000000592 -0.000002194 20 6 0.000000399 0.000003132 -0.000001086 21 6 -0.000000448 -0.000002592 0.000003533 22 6 -0.000000269 -0.000003664 -0.000001217 23 6 0.000000249 0.000001542 -0.000002003 24 6 -0.000000013 -0.000000509 -0.000000069 25 6 -0.000000154 -0.000000017 0.000005557 26 6 -0.000000099 -0.000001721 0.000000211 27 6 0.000000110 0.000001728 0.000000113 28 6 -0.000000155 -0.000000779 0.000000944 29 6 0.000000218 0.000002732 0.000000712 30 6 0.000000026 0.000001462 0.000001310 31 6 0.000000311 0.000002498 0.000001766 32 1 -0.000000030 -0.000001747 -0.000003190 33 1 -0.000000255 -0.000001977 0.000001976 34 1 -0.000000337 -0.000003393 0.000000528 35 1 0.000000371 0.000002741 -0.000002988 36 1 0.000000360 0.000002101 -0.000004199 37 1 0.000000311 0.000001058 -0.000005291 38 1 0.000000091 0.000001921 0.000002162 39 1 0.000000329 0.000003836 0.000000067 40 1 -0.000000061 -0.000001818 -0.000002883 41 1 0.000000457 0.000004719 -0.000000858 42 1 -0.000000482 -0.000004070 0.000002653 43 1 -0.000000427 -0.000004979 -0.000001067 44 1 -0.000000163 0.000001214 0.000006784 45 1 -0.000000325 -0.000003454 0.000000037 46 1 0.000000249 0.000002669 -0.000000195 47 1 -0.000000210 -0.000001715 0.000001198 48 1 0.000000376 0.000004442 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000021 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 Trust test= 0.00D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.74017568D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 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0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.949546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561559 -1.046823 1.719228 3 9 0 -6.947959 -0.992622 -1.521400 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938273 3.410148 0.846284 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358909 -0.115973 -1.500379 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755490 0.336299 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150031 1.199537 34 1 0 -1.755027 0.369029 2.022855 35 1 0 -0.120091 -1.965631 -1.733753 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976006 -1.369981 0.872874 41 1 0 -5.106235 -0.186499 -3.168901 42 1 0 -3.783540 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905315 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253681 -0.528098 -1.558717 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340281 2.859919 1.361114 8 N 6.986644 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431507 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162213 11.110556 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443849 8.885620 29 C 6.297772 9.529276 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563774 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169922 3.894481 7.417952 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915284 5.432173 3.124238 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637913 2.992530 5.760323 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060819 6.605064 4.668828 3.130900 45 H 4.405046 8.662620 12.625256 6.917916 7.887943 46 H 4.927942 7.580336 10.212279 4.181626 6.528691 47 H 6.755972 10.860324 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483572 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254088 12.994161 2.566538 17 C 5.484105 3.630465 4.466749 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819286 4.602808 4.891213 13.600063 3.841609 21 C 6.177041 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531223 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995547 9.862956 4.835584 6.807059 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242442 3.559116 4.831460 11.546911 2.716139 40 H 7.614854 5.836200 5.196412 15.126032 4.720002 41 H 7.550354 5.200613 5.515589 13.995635 4.713463 42 H 6.480332 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038428 46 H 2.461048 6.383038 8.545058 5.654549 5.008134 47 H 5.844814 9.812765 11.704392 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131670 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060873 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567218 4.128239 7.414607 5.156641 4.759714 26 C 9.123938 9.107437 2.503358 10.490178 10.477685 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201588 35 H 4.537992 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973711 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308062 4.620576 7.161969 3.951118 5.121113 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448551 4.657882 8.147881 5.913413 5.173085 45 H 9.206928 9.459389 2.733616 10.582659 10.810460 46 H 7.470060 6.706897 2.674743 8.704363 8.043637 47 H 11.248065 11.131789 4.647523 12.615404 12.512359 48 H 9.895629 8.926787 4.628930 11.105512 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218718 8.241947 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113046 4.392573 12.197016 2.426397 10.192284 29 C 9.577448 4.954255 11.044865 2.426744 9.312706 30 C 10.389896 5.209895 12.190080 2.806824 10.223381 31 C 11.663678 6.608817 13.463968 4.230181 11.362724 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865292 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386070 4.187608 40 H 4.581816 8.530249 2.162902 10.014641 5.867473 41 H 5.565296 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873568 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763957 8.849563 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474743 46 H 7.864544 4.051346 8.925977 2.148186 7.686444 47 H 10.907906 5.048940 13.172287 3.409714 11.036778 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236950 6.895100 6.474613 7.219554 34 H 6.980630 6.633674 8.245474 7.953395 8.685367 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692278 39 H 8.742110 7.057003 9.650027 8.146784 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507712 12.112983 10.597556 11.862539 42 H 9.276512 8.867814 10.477182 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764434 10.700654 9.687606 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652687 3.455694 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013021 5.810847 6.567360 6.204317 5.485125 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190089 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887348 6.744360 46 H 4.593725 5.575011 4.866905 6.222512 3.671441 47 H 2.674471 8.946558 7.720716 9.031957 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300358 42 H 6.157314 6.977077 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559566 8.254973 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652984 45 H 8.034730 6.818873 7.355844 9.205077 11.167744 46 H 5.409716 4.672020 4.714835 6.089717 9.581676 47 H 9.745073 8.545817 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780476 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465126 4.165545 9.284428 0.000000 45 H 11.571691 9.171288 2.215357 10.154921 0.000000 46 H 8.520422 8.398582 4.799545 8.139922 4.297837 47 H 13.147960 11.231707 4.669500 11.549593 2.454409 48 H 10.575670 10.629218 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977336709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2271 2048. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004143 -0.000002002 2 9 -0.000000189 -0.000003027 -0.000002005 3 9 0.000000265 0.000001962 -0.000002432 4 8 0.000000145 0.000001858 0.000000706 5 7 -0.000000245 -0.000001539 0.000002985 6 7 0.000000080 -0.000000239 -0.000001190 7 7 -0.000000166 0.000000197 0.000004358 8 7 -0.000000373 -0.000001652 0.000005092 9 7 0.000000193 0.000003300 0.000002418 10 6 0.000000007 0.000000039 -0.000000281 11 6 0.000000012 -0.000000487 -0.000002366 12 6 -0.000000225 -0.000001880 0.000001301 13 6 0.000000085 0.000000562 -0.000000880 14 6 0.000000282 0.000001474 -0.000003801 15 6 -0.000000043 -0.000001366 -0.000001873 16 6 -0.000000015 -0.000000969 -0.000001744 17 6 0.000000259 0.000002610 -0.000000579 18 6 -0.000000129 -0.000001509 -0.000000889 19 6 0.000000028 -0.000000570 -0.000002234 20 6 0.000000337 0.000003122 -0.000001098 21 6 -0.000000420 -0.000002604 0.000003529 22 6 -0.000000262 -0.000003664 -0.000001248 23 6 0.000000232 0.000001518 -0.000001942 24 6 -0.000000026 -0.000000509 -0.000000126 25 6 -0.000000150 0.000000004 0.000005520 26 6 -0.000000221 -0.000001732 0.000000224 27 6 0.000000136 0.000001714 0.000000163 28 6 -0.000000118 -0.000000763 0.000000976 29 6 0.000000171 0.000002702 0.000000735 30 6 0.000000018 0.000001454 0.000001222 31 6 0.000000282 0.000002531 0.000001795 32 1 -0.000000034 -0.000001746 -0.000003186 33 1 -0.000000259 -0.000001981 0.000001967 34 1 -0.000000334 -0.000003389 0.000000521 35 1 0.000000370 0.000002741 -0.000002988 36 1 0.000000363 0.000002100 -0.000004201 37 1 0.000000309 0.000001058 -0.000005290 38 1 0.000000095 0.000001918 0.000002165 39 1 0.000000343 0.000003842 0.000000057 40 1 -0.000000050 -0.000001813 -0.000002893 41 1 0.000000461 0.000004723 -0.000000867 42 1 -0.000000470 -0.000004034 0.000002625 43 1 -0.000000421 -0.000004983 -0.000001068 44 1 -0.000000163 0.000001220 0.000006772 45 1 -0.000000316 -0.000003465 0.000000046 46 1 0.000000262 0.000002683 -0.000000189 47 1 -0.000000183 -0.000001721 0.000001218 48 1 0.000000378 0.000004452 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002027 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 0.000000014 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 Trust test= 0.00D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.46499451D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.017209D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590361 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992624 -1.521397 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996809 0.866898 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790690 -0.215347 8 7 0 -3.938272 3.410149 0.846281 9 7 0 8.794284 0.587415 -1.735572 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309153 0.857986 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034819 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371781 1.469661 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068443 3.618054 -0.172512 26 6 0 5.138318 -0.426542 1.262540 27 6 0 4.131928 -0.414760 -0.932654 28 6 0 6.369651 -0.127746 0.707301 29 6 0 5.358908 -0.115966 -1.500378 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755490 0.336301 -1.260646 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755027 0.369031 2.022854 35 1 0 -0.120090 -1.965633 -1.733753 36 1 0 -1.752158 -2.572911 -1.399518 37 1 0 -0.343169 -3.381838 -0.694653 38 1 0 -1.067677 1.334295 -1.263731 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186500 -3.168900 42 1 0 -3.783539 1.870534 2.347723 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189158 4.403554 -0.905320 45 1 0 5.064211 -0.543981 2.339121 46 1 0 3.253679 -0.528086 -1.558715 47 1 0 7.242965 -0.014523 1.340707 48 1 0 5.450957 0.006090 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419451 6.053756 2.984333 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944874 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557254 5.835112 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431510 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174388 6.776325 25 C 6.931905 5.057957 6.174828 4.064917 2.089888 26 C 4.687811 8.733908 12.415670 6.486572 7.792075 27 C 4.985240 8.162211 11.110556 5.013044 7.061831 28 C 6.062721 10.024850 13.530480 7.443852 8.885622 29 C 6.297772 9.529274 12.338070 6.195646 8.250231 30 C 6.763725 10.391630 13.503820 7.325944 9.099165 31 C 8.182440 11.784237 14.765686 8.563775 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125779 37 H 3.965027 4.651573 7.072137 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953924 2.578818 2.611444 5.840572 5.016778 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637914 2.992534 5.760323 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060821 6.605064 4.668827 3.130900 45 H 4.405045 8.662620 12.625258 6.917920 7.887949 46 H 4.927942 7.580333 10.212278 4.181621 6.528683 47 H 6.755972 10.860324 14.509675 8.450718 9.721874 48 H 7.127422 10.038425 12.483572 6.420987 8.672660 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484106 3.630464 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696941 14.280698 3.858752 20 C 6.819287 4.602807 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512920 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531224 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995551 9.862960 4.835584 6.807061 27 C 2.837452 6.983323 9.106188 4.835969 5.722197 28 C 4.879075 8.940560 10.899051 3.515384 7.935305 29 C 4.221949 8.043974 10.216548 3.514523 7.022649 30 C 5.079089 8.969866 11.069531 2.592847 8.037530 31 C 6.469239 10.143235 12.273213 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752061 5.345876 7.080545 9.272763 2.816374 36 H 4.023631 5.499821 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242444 3.559113 4.831458 11.546913 2.716139 40 H 7.614853 5.836201 5.196415 15.126032 4.720002 41 H 7.550356 5.200612 5.515587 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264604 8.658299 7.724211 5.755656 44 H 7.321723 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245143 9.945271 5.638850 7.038430 46 H 2.461048 6.383028 8.545049 5.654549 5.008131 47 H 5.844814 9.812771 11.704397 3.497487 8.886344 48 H 4.853834 8.324299 10.556839 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687637 8.310161 6.611694 4.721863 27 C 5.227046 6.045789 7.131982 5.283655 4.131765 28 C 7.355671 7.865531 9.434805 7.672026 5.972255 29 C 6.590749 7.325669 8.410756 6.556571 5.515998 30 C 7.549329 8.154405 9.488153 7.656207 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741901 39 H 3.743980 3.893884 2.131670 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708870 6.203380 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752524 8.532580 6.954182 4.842847 46 H 4.582163 5.547606 6.332906 4.472200 3.733362 47 H 8.292694 8.715600 10.397210 8.667876 6.866072 48 H 7.060873 7.837431 8.700667 6.854971 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414607 5.156643 4.759712 26 C 9.123938 9.107439 2.503358 10.490178 10.477687 27 C 8.196526 7.623512 2.482287 9.483032 8.981762 28 C 10.336043 10.121247 3.772444 11.691497 11.500142 29 C 9.523871 8.803100 3.759310 10.793020 10.149142 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952235 4.199340 4.726886 4.237146 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966999 5.334127 4.131389 3.813416 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620575 7.161969 3.951120 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448553 4.657880 8.147881 5.913414 5.173084 45 H 9.206929 9.459393 2.733616 10.582660 10.810462 46 H 7.470058 6.706896 2.674743 8.704361 8.043636 47 H 11.248066 11.131792 4.647523 12.615405 12.512361 48 H 9.895627 8.926786 4.628930 11.105510 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218719 8.241947 0.000000 26 C 8.987511 3.009875 11.079729 1.404596 9.261159 27 C 8.382419 3.777856 9.803274 1.404065 8.287747 28 C 10.113048 4.392573 12.197017 2.426397 10.192287 29 C 9.577444 4.954255 11.044865 2.426744 9.312700 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608817 13.463969 4.230181 11.362723 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435215 5.188766 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447186 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386072 4.187606 40 H 4.581819 8.530248 2.162902 10.014640 5.867475 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873568 4.810226 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849562 1.081013 45 H 8.994413 2.702596 11.292865 2.164341 9.474750 46 H 7.864536 4.051346 8.925976 2.148186 7.686434 47 H 10.907910 5.048940 13.172289 3.409714 11.036784 48 H 10.014487 5.899607 11.226345 3.410425 9.560121 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747263 5.236946 6.895102 6.474610 7.219554 34 H 6.980632 6.633671 8.245476 7.953393 8.685367 35 H 6.244792 4.596371 7.173097 5.787500 6.985136 36 H 7.692341 6.284747 8.739640 7.524229 8.673953 37 H 6.527716 5.374634 7.590557 6.620332 7.638498 38 H 6.927985 5.495880 7.831755 6.592439 7.692278 39 H 8.742114 7.057003 9.650030 8.146785 9.392432 40 H 11.161097 10.312259 12.409101 11.648396 12.641516 41 H 11.164506 9.507712 12.112985 10.597557 11.862541 42 H 9.276514 8.867810 10.477184 10.116245 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867943 8.764428 10.700657 9.687600 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536960 6.138541 4.707788 6.437472 41 H 13.013023 5.810847 6.567360 6.204315 5.485128 42 H 12.187017 4.674183 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190090 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822044 6.887352 6.744359 46 H 4.593725 5.575011 4.866898 6.222507 3.671444 47 H 2.674472 8.946557 7.720720 9.031960 8.214239 48 H 2.673213 8.048979 7.046032 8.555315 5.969178 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119275 4.649125 2.380489 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300358 42 H 6.157315 6.977078 4.550391 5.269131 4.181272 43 H 6.856009 5.696109 6.559567 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555938 6.652986 45 H 8.034729 6.818869 7.355849 9.205081 11.167744 46 H 5.409719 4.672025 4.714828 6.089716 9.581674 47 H 9.745072 8.545814 8.813012 10.686413 13.296515 48 H 7.740585 6.970202 6.780471 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571694 9.171294 2.215356 10.154929 0.000000 46 H 8.520421 8.398576 4.799544 8.139911 4.297837 47 H 13.147963 11.231710 4.669500 11.549599 2.454409 48 H 10.575670 10.629212 6.335631 9.837448 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977102801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3342 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3297 553. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000004132 -0.000002129 2 9 -0.000000205 -0.000002994 -0.000002073 3 9 0.000000319 0.000001974 -0.000002429 4 8 0.000000146 0.000001803 0.000000683 5 7 -0.000000353 -0.000001594 0.000003189 6 7 -0.000000058 -0.000000259 -0.000001238 7 7 -0.000000106 0.000000117 0.000004382 8 7 -0.000000319 -0.000001689 0.000005104 9 7 0.000000254 0.000003333 0.000002390 10 6 0.000000063 0.000000027 -0.000000253 11 6 0.000000103 -0.000000475 -0.000002309 12 6 -0.000000225 -0.000001852 0.000001309 13 6 0.000000111 0.000000535 -0.000000787 14 6 0.000000299 0.000001478 -0.000003783 15 6 -0.000000140 -0.000001400 -0.000001814 16 6 -0.000000129 -0.000001021 -0.000001675 17 6 0.000000279 0.000002630 -0.000000632 18 6 0.000000001 -0.000001502 -0.000000835 19 6 0.000000097 -0.000000535 -0.000002309 20 6 0.000000236 0.000003103 -0.000001115 21 6 -0.000000293 -0.000002602 0.000003394 22 6 -0.000000316 -0.000003679 -0.000001183 23 6 0.000000203 0.000001488 -0.000001835 24 6 -0.000000047 -0.000000498 -0.000000256 25 6 -0.000000331 0.000000164 0.000005510 26 6 -0.000000199 -0.000001741 0.000000273 27 6 0.000000226 0.000001744 0.000000132 28 6 -0.000000043 -0.000000737 0.000000811 29 6 0.000000258 0.000002718 0.000000859 30 6 0.000000131 0.000001502 0.000001088 31 6 -0.000000059 0.000002413 0.000001964 32 1 -0.000000022 -0.000001731 -0.000003216 33 1 -0.000000267 -0.000001987 0.000001966 34 1 -0.000000324 -0.000003375 0.000000489 35 1 0.000000369 0.000002738 -0.000002996 36 1 0.000000350 0.000002099 -0.000004209 37 1 0.000000304 0.000001063 -0.000005299 38 1 0.000000077 0.000001939 0.000002155 39 1 0.000000380 0.000003857 0.000000030 40 1 -0.000000033 -0.000001804 -0.000002913 41 1 0.000000474 0.000004728 -0.000000880 42 1 -0.000000453 -0.000004025 0.000002580 43 1 -0.000000400 -0.000004977 -0.000001047 44 1 -0.000000153 0.000001223 0.000006766 45 1 -0.000000312 -0.000003456 0.000000072 46 1 0.000000255 0.000002671 -0.000000187 47 1 -0.000000211 -0.000001720 0.000001234 48 1 0.000000361 0.000004437 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000028 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.78147969D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 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2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 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3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13273 0.00000 0.00000 -0.00000 -0.00000 3.13273 D87 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13434 -0.00000 0.00000 -0.00001 -0.00001 3.13433 D90 -0.00766 -0.00000 0.00000 -0.00001 -0.00001 -0.00767 D91 -0.01179 -0.00000 0.00000 -0.00001 -0.00001 -0.01180 D92 3.12940 -0.00000 0.00000 -0.00001 -0.00001 3.12939 D93 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.580917D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215343 8 7 0 -3.938274 3.410147 0.846285 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120091 -1.965631 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976006 -1.369980 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905314 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014510 1.340708 48 1 0 5.450960 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859920 1.361114 8 N 6.986643 4.557249 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162214 11.110557 5.013046 7.061836 28 C 6.062721 10.024850 13.530479 7.443849 8.885619 29 C 6.297772 9.529276 12.338071 6.195648 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563775 10.369620 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520074 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401297 42 H 5.637912 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605063 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917916 7.887942 46 H 4.927942 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483573 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466748 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602808 4.891213 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036546 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831461 11.546911 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515589 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245135 9.945263 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008135 47 H 5.844814 9.812765 11.704391 3.497487 8.886341 48 H 4.853834 8.324309 10.556849 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708868 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866073 48 H 7.060873 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287645 9.147622 25 C 4.567217 4.128239 7.414607 5.156640 4.759713 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483034 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620575 7.161969 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657882 8.147882 5.913411 5.173085 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470061 6.706898 2.674743 8.704364 8.043638 47 H 11.248065 11.131789 4.647523 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426397 10.192284 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680928 3.226359 39 H 4.611132 7.203521 3.373345 7.386070 4.187609 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565296 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873567 4.810224 8.374185 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506061 5.763956 8.849564 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925978 2.148186 7.686447 47 H 10.907904 5.048940 13.172287 3.409714 11.036777 48 H 10.014495 5.899607 11.226346 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495885 7.831753 6.592444 7.692278 39 H 8.742110 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477181 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764436 10.700654 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465308 39 H 10.550899 4.311897 4.500805 4.652687 3.455693 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822037 6.887346 6.744361 46 H 4.593725 5.575011 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046038 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181267 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652982 45 H 8.034731 6.818874 7.355843 9.205077 11.167743 46 H 5.409716 4.672019 4.714837 6.089718 9.581677 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465126 4.165545 9.284429 0.000000 45 H 11.571691 9.171286 2.215357 10.154920 0.000000 46 H 8.520423 8.398583 4.799545 8.139925 4.297837 47 H 13.147960 11.231705 4.669500 11.549593 2.454409 48 H 10.575671 10.629219 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977721892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2349 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000004128 -0.000002132 2 9 -0.000000186 -0.000003011 -0.000002080 3 9 0.000000307 0.000001971 -0.000002431 4 8 0.000000159 0.000001837 0.000000696 5 7 -0.000000428 -0.000001623 0.000003234 6 7 -0.000000112 -0.000000270 -0.000001266 7 7 0.000000017 0.000000161 0.000004246 8 7 -0.000000263 -0.000001759 0.000005114 9 7 0.000000201 0.000003297 0.000002413 10 6 0.000000039 0.000000033 -0.000000275 11 6 0.000000135 -0.000000496 -0.000002287 12 6 -0.000000212 -0.000001878 0.000001273 13 6 0.000000084 0.000000548 -0.000000781 14 6 0.000000282 0.000001477 -0.000003790 15 6 -0.000000091 -0.000001372 -0.000001806 16 6 -0.000000097 -0.000001001 -0.000001681 17 6 0.000000274 0.000002626 -0.000000634 18 6 -0.000000012 -0.000001491 -0.000000824 19 6 0.000000097 -0.000000539 -0.000002298 20 6 0.000000270 0.000003113 -0.000001120 21 6 -0.000000362 -0.000002539 0.000003403 22 6 -0.000000319 -0.000003683 -0.000001160 23 6 0.000000183 0.000001484 -0.000001849 24 6 -0.000000048 -0.000000503 -0.000000236 25 6 -0.000000383 0.000000142 0.000005577 26 6 -0.000000170 -0.000001726 0.000000306 27 6 0.000000186 0.000001728 0.000000084 28 6 -0.000000065 -0.000000744 0.000000879 29 6 0.000000222 0.000002702 0.000000827 30 6 0.000000074 0.000001471 0.000001124 31 6 0.000000139 0.000002504 0.000001878 32 1 -0.000000031 -0.000001731 -0.000003218 33 1 -0.000000267 -0.000001974 0.000001960 34 1 -0.000000325 -0.000003373 0.000000497 35 1 0.000000365 0.000002735 -0.000002991 36 1 0.000000361 0.000002097 -0.000004208 37 1 0.000000303 0.000001064 -0.000005299 38 1 0.000000084 0.000001939 0.000002166 39 1 0.000000364 0.000003849 0.000000045 40 1 -0.000000043 -0.000001809 -0.000002903 41 1 0.000000475 0.000004729 -0.000000880 42 1 -0.000000453 -0.000004010 0.000002592 43 1 -0.000000384 -0.000004981 -0.000001044 44 1 -0.000000137 0.000001205 0.000006763 45 1 -0.000000324 -0.000003469 0.000000068 46 1 0.000000244 0.000002678 -0.000000182 47 1 -0.000000207 -0.000001726 0.000001233 48 1 0.000000361 0.000004446 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000023 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.33949073D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 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-0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.360413D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455998 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938274 3.410147 0.846283 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399941 2.371779 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127741 0.707301 29 6 0 5.358909 -0.115972 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186498 -3.168901 42 1 0 -3.783540 1.870531 2.347724 43 1 0 3.092351 -1.056909 3.208879 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242964 -0.014515 1.340708 48 1 0 5.450959 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944875 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835109 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988469 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731847 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057955 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415670 6.486570 7.792073 27 C 4.985240 8.162212 11.110556 5.013045 7.061835 28 C 6.062721 10.024849 13.530479 7.443850 8.885621 29 C 6.297772 9.529275 12.338070 6.195647 8.250234 30 C 6.763725 10.391630 13.503819 7.325943 9.099166 31 C 8.182439 11.784237 14.765685 8.563774 10.369620 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544572 2.078348 34 H 3.160366 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199011 36 H 4.846371 3.915283 5.432174 3.124238 5.125778 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992531 5.760321 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060819 6.605062 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917917 7.887945 46 H 4.927942 7.580335 10.212279 4.181625 6.528689 47 H 6.755973 10.860323 14.509674 8.450716 9.721871 48 H 7.127422 10.038426 12.483572 6.420989 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548836 4.139090 4.254087 12.994161 2.566539 17 C 5.484105 3.630465 4.466747 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280697 3.858752 20 C 6.819286 4.602807 4.891211 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194956 4.979762 14.531223 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837453 6.983328 9.106193 4.835969 5.722198 28 C 4.879075 8.940558 10.899050 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079090 8.969867 11.069533 2.592847 8.037529 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901451 1.933710 39 H 5.242443 3.559115 4.831458 11.546911 2.716140 40 H 7.614853 5.836200 5.196411 15.126031 4.720002 41 H 7.550355 5.200612 5.515586 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264604 8.658299 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245138 9.945266 5.638850 7.038428 46 H 2.461048 6.383036 8.545056 5.654549 5.008133 47 H 5.844815 9.812767 11.704394 3.497487 8.886342 48 H 4.853835 8.324305 10.556845 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180392 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743980 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426278 5.354413 7.007205 42 H 4.941369 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336942 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866073 48 H 7.060872 7.837434 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924967 4.114126 4.741281 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128237 7.414607 5.156640 4.759712 26 C 9.123938 9.107438 2.503358 10.490177 10.477685 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951117 5.121111 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448551 4.657880 8.147882 5.913412 5.173083 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470059 6.706897 2.674743 8.704362 8.043637 47 H 11.248066 11.131790 4.647523 12.615404 12.512360 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803275 1.404065 8.287752 28 C 10.113047 4.392573 12.197016 2.426398 10.192286 29 C 9.577447 4.954255 11.044865 2.426744 9.312705 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463968 4.230180 11.362724 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772431 3.893303 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680927 3.226358 39 H 4.611131 7.203522 3.373346 7.386071 4.187607 40 H 4.581816 8.530249 2.162902 10.014640 5.867472 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873568 4.810224 8.374186 3.149091 43 H 7.545238 1.080708 9.798919 2.938023 8.440644 44 H 3.132581 8.506061 5.763956 8.849564 1.081013 45 H 8.994409 2.702597 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925977 2.148186 7.686442 47 H 10.907907 5.048940 13.172287 3.409714 11.036780 48 H 10.014492 5.899607 11.226345 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236949 6.895100 6.474612 7.219554 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927983 5.495883 7.831753 6.592442 7.692278 39 H 8.742112 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507713 12.112984 10.597557 11.862540 42 H 9.276512 8.867813 10.477183 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764433 10.700656 9.687605 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204316 5.485127 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887348 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674471 8.946558 7.720717 9.031957 8.214240 48 H 2.673212 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183328 5.997489 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269131 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555939 6.652983 45 H 8.034730 6.818873 7.355845 9.205079 11.167744 46 H 5.409717 4.672021 4.714833 6.089717 9.581675 47 H 9.745073 8.545816 8.813010 10.686411 13.296514 48 H 7.740584 6.970198 6.780475 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465123 4.165545 9.284430 0.000000 45 H 11.571692 9.171290 2.215357 10.154924 0.000000 46 H 8.520423 8.398581 4.799545 8.139920 4.297837 47 H 13.147961 11.231708 4.669500 11.549596 2.454410 48 H 10.575670 10.629216 6.335631 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978002865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004133 -0.000002117 2 9 -0.000000205 -0.000003006 -0.000002039 3 9 0.000000282 0.000001966 -0.000002432 4 8 0.000000142 0.000001799 0.000000697 5 7 -0.000000300 -0.000001635 0.000003191 6 7 -0.000000073 -0.000000258 -0.000001260 7 7 -0.000000103 0.000000203 0.000004279 8 7 -0.000000266 -0.000001666 0.000005030 9 7 0.000000178 0.000003312 0.000002427 10 6 0.000000022 0.000000031 -0.000000281 11 6 0.000000117 -0.000000483 -0.000002311 12 6 -0.000000189 -0.000001897 0.000001292 13 6 0.000000086 0.000000553 -0.000000869 14 6 0.000000289 0.000001484 -0.000003786 15 6 -0.000000069 -0.000001385 -0.000001803 16 6 -0.000000027 -0.000000992 -0.000001693 17 6 0.000000267 0.000002617 -0.000000594 18 6 -0.000000045 -0.000001511 -0.000000840 19 6 0.000000049 -0.000000558 -0.000002263 20 6 0.000000320 0.000003119 -0.000001105 21 6 -0.000000394 -0.000002539 0.000003423 22 6 -0.000000322 -0.000003677 -0.000001169 23 6 0.000000203 0.000001507 -0.000001910 24 6 -0.000000046 -0.000000505 -0.000000190 25 6 -0.000000360 0.000000109 0.000005599 26 6 -0.000000125 -0.000001728 0.000000282 27 6 0.000000160 0.000001737 0.000000087 28 6 -0.000000099 -0.000000761 0.000000887 29 6 0.000000234 0.000002725 0.000000795 30 6 0.000000068 0.000001479 0.000001182 31 6 0.000000188 0.000002477 0.000001843 32 1 -0.000000031 -0.000001734 -0.000003215 33 1 -0.000000263 -0.000001973 0.000001969 34 1 -0.000000331 -0.000003381 0.000000510 35 1 0.000000366 0.000002735 -0.000002991 36 1 0.000000355 0.000002098 -0.000004206 37 1 0.000000305 0.000001061 -0.000005299 38 1 0.000000079 0.000001941 0.000002162 39 1 0.000000354 0.000003845 0.000000052 40 1 -0.000000053 -0.000001812 -0.000002894 41 1 0.000000472 0.000004724 -0.000000868 42 1 -0.000000466 -0.000004048 0.000002622 43 1 -0.000000397 -0.000004977 -0.000001050 44 1 -0.000000139 0.000001204 0.000006773 45 1 -0.000000325 -0.000003456 0.000000054 46 1 0.000000242 0.000002666 -0.000000187 47 1 -0.000000214 -0.000001717 0.000001221 48 1 0.000000366 0.000004437 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000016 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 Trust test= 0.00D+00 RLast= 5.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.87780175D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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2.62172 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.602919D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719227 3 9 0 -6.947959 -0.992620 -1.521401 4 8 0 -0.807808 0.398152 -1.194910 5 7 0 -2.256767 1.996807 0.866903 6 7 0 1.600790 -1.023311 0.196126 7 7 0 -2.030651 2.790691 -0.215341 8 7 0 -3.938275 3.410146 0.846286 9 7 0 8.794284 0.587413 -1.735574 10 6 0 -1.523847 -0.145813 -0.105965 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829450 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309155 0.857986 16 6 0 -3.939318 -0.824012 0.435020 17 6 0 -3.439399 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121716 20 6 0 -4.766099 -0.362166 -2.155101 21 6 0 -3.399941 2.371777 1.469665 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795967 -1.188479 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172505 26 6 0 5.138316 -0.426530 1.262540 27 6 0 4.131930 -0.414773 -0.932656 28 6 0 6.369649 -0.127734 0.707301 29 6 0 5.358911 -0.115980 -1.500380 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755490 0.336299 -1.260647 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388116 1.150032 1.199538 34 1 0 -1.755026 0.369028 2.022856 35 1 0 -0.120091 -1.965631 -1.733754 36 1 0 -1.752159 -2.572909 -1.399519 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067677 1.334297 -1.263729 39 1 0 -2.718106 0.171288 -2.524768 40 1 0 -5.976006 -1.369979 0.872872 41 1 0 -5.106234 -0.186498 -3.168902 42 1 0 -3.783541 1.870527 2.347725 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189161 4.403555 -0.905312 45 1 0 5.064206 -0.543957 2.339122 46 1 0 3.253683 -0.528109 -1.558718 47 1 0 7.242961 -0.014501 1.340708 48 1 0 5.450962 0.006066 -2.574482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053755 2.984335 0.000000 6 N 2.573566 5.382401 8.719630 3.123601 4.944876 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557247 5.835108 4.799835 2.196684 9 N 9.349212 12.933415 15.822786 9.619164 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177090 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291454 9.970651 4.342717 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340160 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431503 5.731847 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030371 5.800720 23 C 7.480920 3.594943 1.344183 4.997544 4.859032 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931904 5.057952 6.174825 4.064919 2.089888 26 C 4.687811 8.733908 12.415668 6.486567 7.792069 27 C 4.985240 8.162215 11.110556 5.013047 7.061840 28 C 6.062722 10.024850 13.530477 7.443847 8.885618 29 C 6.297772 9.529277 12.338070 6.195649 8.250239 30 C 6.763726 10.391632 13.503818 7.325943 9.099167 31 C 8.182439 11.784238 14.765683 8.563774 10.369621 32 H 2.792865 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058551 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915284 5.432173 3.124239 5.125778 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097769 4.559298 6.329190 0.973979 2.528329 39 H 6.397133 4.495186 4.500342 2.338638 3.879276 40 H 6.953926 2.578818 2.611443 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992526 5.760321 4.855218 2.130686 43 H 2.443901 6.818628 11.098986 6.059851 6.589620 44 H 7.884497 6.060816 6.605061 4.668829 3.130901 45 H 4.405046 8.662619 12.625254 6.917912 7.887938 46 H 4.927941 7.580338 10.212280 4.181630 6.528698 47 H 6.755973 10.860323 14.509672 8.450712 9.721866 48 H 7.127422 10.038429 12.483572 6.420993 8.672673 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150998 13.294806 0.000000 10 C 3.259543 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976526 5.407414 6.876422 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254084 12.994161 2.566539 17 C 5.484104 3.630466 4.466748 12.256802 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696936 14.280697 3.858752 20 C 6.819285 4.602808 4.891212 13.600062 3.841609 21 C 6.177041 2.211264 1.325373 12.734074 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979761 14.531222 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995544 9.862953 4.835584 6.807057 27 C 2.837453 6.983334 9.106198 4.835969 5.722200 28 C 4.879075 8.940555 10.899046 3.515384 7.935302 29 C 4.221949 8.043984 10.216558 3.514522 7.022652 30 C 5.079090 8.969868 11.069534 2.592847 8.037529 31 C 6.469239 10.143237 12.273216 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754235 11.014900 2.759747 37 H 3.183570 6.416965 7.837750 10.016562 3.494626 38 H 3.848403 2.036546 4.123305 9.901452 1.933710 39 H 5.242442 3.559117 4.831461 11.546909 2.716139 40 H 7.614854 5.836198 5.196407 15.126032 4.720002 41 H 7.550354 5.200614 5.515588 13.995634 4.713463 42 H 6.480331 3.238616 2.156081 13.286135 3.897748 43 H 3.361928 7.264603 8.658297 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245130 9.945258 5.638850 7.038425 46 H 2.461048 6.383046 8.545066 5.654549 5.008137 47 H 5.844815 9.812761 11.704388 3.497487 8.886340 48 H 4.853835 8.324314 10.556855 3.495645 7.400311 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900332 3.863581 2.487722 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687632 8.310158 6.611696 4.721863 27 C 5.227046 6.045795 7.131984 5.283652 4.131765 28 C 7.355671 7.865527 9.434802 7.672027 5.972255 29 C 6.590749 7.325674 8.410757 6.556568 5.515998 30 C 7.549329 8.154405 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056529 3.427959 5.629171 6.493661 41 H 5.621537 5.718177 3.426278 5.354412 7.007204 42 H 4.941368 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752514 8.532575 6.954186 4.842847 46 H 4.582163 5.547617 6.332910 4.472195 3.733362 47 H 8.292694 8.715593 10.397206 8.667878 6.866073 48 H 7.060872 7.837440 8.700670 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402129 4.127122 6.924967 4.114124 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147622 25 C 4.567216 4.128239 7.414607 5.156639 4.759713 26 C 9.123937 9.107435 2.503358 10.490177 10.477683 27 C 8.196528 7.623513 2.482287 9.483034 8.981763 28 C 10.336041 10.121243 3.772444 11.691495 11.500138 29 C 9.523873 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218379 5.693945 13.172070 12.572910 32 H 2.772136 3.861111 4.307455 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726885 4.237148 5.201589 35 H 4.537992 3.777440 4.084469 5.554295 4.932953 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934913 5.020710 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148372 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308059 4.620575 7.161969 3.951115 5.121112 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448549 4.657881 8.147882 5.913410 5.173084 45 H 9.206926 9.459387 2.733616 10.582658 10.810457 46 H 7.470062 6.706899 2.674743 8.704364 8.043638 47 H 11.248064 11.131787 4.647523 12.615403 12.512357 48 H 9.895630 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712840 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218716 8.241949 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261153 27 C 8.382428 3.777857 9.803275 1.404065 8.287758 28 C 10.113044 4.392574 12.197015 2.426398 10.192282 29 C 9.577452 4.954255 11.044866 2.426744 9.312711 30 C 10.389897 5.209895 12.190079 2.806824 10.223383 31 C 11.663679 6.608817 13.463968 4.230180 11.362726 32 H 4.769407 4.220695 4.865209 5.680621 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650051 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949565 5.809698 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226359 39 H 4.611132 7.203520 3.373346 7.386069 4.187610 40 H 4.581813 8.530250 2.162902 10.014641 5.867470 41 H 5.565295 9.384209 2.144957 9.807368 5.254103 42 H 1.081383 6.873567 4.810223 8.374186 3.149091 43 H 7.545237 1.080708 9.798919 2.938023 8.440642 44 H 3.132581 8.506060 5.763955 8.849564 1.081013 45 H 8.994401 2.702597 11.292862 2.164341 9.474737 46 H 7.864551 4.051346 8.925978 2.148186 7.686454 47 H 10.907902 5.048940 13.172285 3.409714 11.036774 48 H 10.014499 5.899607 11.226346 3.410425 9.560139 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069405 7.517302 8.391088 33 H 5.747257 5.236953 6.895097 6.474616 7.219555 34 H 6.980627 6.633675 8.245472 7.953396 8.685366 35 H 6.244794 4.596368 7.173098 5.787498 6.985136 36 H 7.692343 6.284745 8.739642 7.524226 8.673953 37 H 6.527721 5.374629 7.590560 6.620328 7.638497 38 H 6.927979 5.495887 7.831750 6.592445 7.692278 39 H 8.742108 7.057003 9.650025 8.146784 9.392429 40 H 11.161097 10.312261 12.409101 11.648398 12.641516 41 H 11.164502 9.507712 12.112981 10.597556 11.862538 42 H 9.276509 8.867817 10.477180 10.116251 10.869277 43 H 2.893369 4.318028 4.226338 5.310344 5.280368 44 H 9.867936 8.764440 10.700652 9.687612 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287586 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311897 4.500805 4.652688 3.455693 40 H 14.000616 4.536961 6.138541 4.707790 6.437472 41 H 13.013020 5.810847 6.567360 6.204318 5.485125 42 H 12.187019 4.674180 3.656003 2.544585 6.692940 43 H 6.607764 5.156997 4.584941 5.190088 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822033 6.887343 6.744361 46 H 4.593725 5.575010 4.866912 6.222515 3.671438 47 H 2.674471 8.946558 7.720712 9.031954 8.214241 48 H 2.673212 8.048979 7.046042 8.555321 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119272 4.649122 2.380488 0.000000 40 H 4.944865 6.183329 5.997488 4.953117 0.000000 41 H 4.480569 6.246509 4.717249 2.499215 4.300357 42 H 6.157311 6.977075 4.550391 5.269132 4.181265 43 H 6.856009 5.696110 6.559566 8.254973 9.369634 44 H 7.140047 8.291947 3.748267 4.555943 6.652980 45 H 8.034732 6.818877 7.355839 9.205074 11.167743 46 H 5.409714 4.672015 4.714841 6.089719 9.581677 47 H 9.745074 8.545820 8.813005 10.686406 13.296514 48 H 7.740581 6.970194 6.780481 8.170890 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465126 4.165545 9.284428 0.000000 45 H 11.571688 9.171283 2.215357 10.154915 0.000000 46 H 8.520423 8.398588 4.799545 8.139932 4.297837 47 H 13.147957 11.231703 4.669500 11.549588 2.454409 48 H 10.575670 10.629223 6.335631 9.837467 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978336254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 761. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000004145 -0.000001899 2 9 -0.000000187 -0.000003032 -0.000001990 3 9 0.000000261 0.000001961 -0.000002429 4 8 0.000000129 0.000001881 0.000000708 5 7 -0.000000237 -0.000001464 0.000002858 6 7 0.000000276 -0.000000196 -0.000001225 7 7 -0.000000231 0.000000167 0.000004450 8 7 -0.000000502 -0.000001544 0.000005090 9 7 0.000000264 0.000003314 0.000002385 10 6 -0.000000032 0.000000090 -0.000000290 11 6 -0.000000057 -0.000000510 -0.000002442 12 6 -0.000000279 -0.000001804 0.000001304 13 6 0.000000077 0.000000550 -0.000000925 14 6 0.000000269 0.000001462 -0.000003817 15 6 0.000000013 -0.000001365 -0.000001827 16 6 0.000000034 -0.000000960 -0.000001746 17 6 0.000000253 0.000002606 -0.000000566 18 6 -0.000000196 -0.000001521 -0.000000855 19 6 0.000000002 -0.000000577 -0.000002234 20 6 0.000000379 0.000003127 -0.000001083 21 6 -0.000000294 -0.000002751 0.000003582 22 6 -0.000000244 -0.000003650 -0.000001348 23 6 0.000000221 0.000001523 -0.000001971 24 6 -0.000000070 -0.000000522 -0.000000096 25 6 0.000000007 -0.000000065 0.000005457 26 6 -0.000000238 -0.000001734 0.000000207 27 6 0.000000117 0.000001708 0.000000189 28 6 -0.000000126 -0.000000770 0.000000973 29 6 0.000000183 0.000002708 0.000000743 30 6 0.000000128 0.000001478 0.000001174 31 6 0.000000103 0.000002493 0.000001881 32 1 -0.000000051 -0.000001760 -0.000003161 33 1 -0.000000250 -0.000001992 0.000001966 34 1 -0.000000325 -0.000003410 0.000000536 35 1 0.000000377 0.000002751 -0.000002986 36 1 0.000000364 0.000002104 -0.000004194 37 1 0.000000315 0.000001052 -0.000005280 38 1 0.000000111 0.000001899 0.000002168 39 1 0.000000328 0.000003832 0.000000074 40 1 -0.000000059 -0.000001818 -0.000002882 41 1 0.000000464 0.000004721 -0.000000861 42 1 -0.000000508 -0.000004035 0.000002667 43 1 -0.000000457 -0.000004988 -0.000001099 44 1 -0.000000181 0.000001238 0.000006765 45 1 -0.000000311 -0.000003463 0.000000028 46 1 0.000000270 0.000002683 -0.000000186 47 1 -0.000000197 -0.000001721 0.000001216 48 1 0.000000372 0.000004449 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006765 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.72376150D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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-0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.961478D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992624 -1.521397 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970512 15 6 0 0.517353 -1.309153 0.857985 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895048 1.030122 19 6 0 -5.271886 -1.034819 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707302 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976004 -1.369983 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870532 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242964 -0.014516 1.340709 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805593 4.562100 6.340281 2.859918 1.361114 8 N 6.986644 4.557252 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440498 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013046 7.061835 28 C 6.062721 10.024849 13.530479 7.443851 8.885621 29 C 6.297772 9.529275 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325944 9.099167 31 C 8.182439 11.784237 14.765686 8.563775 10.369620 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199011 36 H 4.846371 3.915283 5.432174 3.124238 5.125779 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637913 2.992533 5.760323 4.855219 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589621 44 H 7.884498 6.060820 6.605064 4.668827 3.130900 45 H 4.405045 8.662619 12.625256 6.917918 7.887945 46 H 4.927941 7.580334 10.212280 4.181625 6.528689 47 H 6.755972 10.860323 14.509675 8.450717 9.721872 48 H 7.127422 10.038426 12.483573 6.420990 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254088 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428346 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862958 4.835584 6.807060 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848403 2.036544 4.123304 9.901453 1.933710 39 H 5.242444 3.559114 4.831459 11.546913 2.716139 40 H 7.614853 5.836201 5.196413 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897750 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245139 9.945266 5.638850 7.038429 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812768 11.704394 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866072 48 H 7.060872 7.837435 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924967 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567219 4.128238 7.414607 5.156642 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803101 3.759309 10.793021 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308063 4.620576 7.161969 3.951119 5.121113 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147882 5.913413 5.173084 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131791 4.647522 12.615404 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803275 1.404065 8.287752 28 C 10.113047 4.392573 12.197017 2.426397 10.192287 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389896 5.209895 12.190081 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386072 4.187607 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873567 4.810226 8.374186 3.149091 43 H 7.545238 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994409 2.702596 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907907 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226346 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747261 5.236948 6.895100 6.474612 7.219554 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620330 7.638497 38 H 6.927984 5.495884 7.831755 6.592443 7.692279 39 H 8.742113 7.057004 9.650030 8.146786 9.392433 40 H 11.161096 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507714 12.112985 10.597558 11.862542 42 H 9.276512 8.867813 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764433 10.700657 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013024 5.810847 6.567360 6.204316 5.485127 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887348 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674472 8.946557 7.720717 9.031957 8.214239 48 H 2.673213 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649124 2.380489 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269132 4.181271 43 H 6.856009 5.696109 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818872 7.355846 9.205080 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581676 47 H 9.745073 8.545816 8.813011 10.686412 13.296514 48 H 7.740583 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171289 2.215356 10.154925 0.000000 46 H 8.520424 8.398581 4.799544 8.139920 4.297837 47 H 13.147962 11.231707 4.669500 11.549597 2.454409 48 H 10.575672 10.629216 6.335630 9.837456 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977546352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 -0.000004145 -0.000001923 2 9 -0.000000215 -0.000002993 -0.000002068 3 9 0.000000290 0.000001969 -0.000002434 4 8 0.000000121 0.000001847 0.000000685 5 7 -0.000000323 -0.000001429 0.000002931 6 7 0.000000288 -0.000000198 -0.000001173 7 7 -0.000000277 -0.000000037 0.000004696 8 7 -0.000000594 -0.000001501 0.000005155 9 7 0.000000269 0.000003341 0.000002384 10 6 0.000000014 0.000000088 -0.000000245 11 6 -0.000000083 -0.000000490 -0.000002448 12 6 -0.000000341 -0.000001688 0.000001332 13 6 0.000000083 0.000000501 -0.000000842 14 6 0.000000301 0.000001459 -0.000003812 15 6 -0.000000063 -0.000001398 -0.000001857 16 6 -0.000000068 -0.000001006 -0.000001701 17 6 0.000000307 0.000002625 -0.000000566 18 6 -0.000000167 -0.000001524 -0.000000874 19 6 0.000000095 -0.000000547 -0.000002277 20 6 0.000000263 0.000003107 -0.000001117 21 6 0.000000015 -0.000002917 0.000003463 22 6 -0.000000234 -0.000003653 -0.000001357 23 6 0.000000217 0.000001499 -0.000001866 24 6 -0.000000091 -0.000000515 -0.000000166 25 6 -0.000000041 0.000000115 0.000005302 26 6 -0.000000327 -0.000001766 0.000000202 27 6 0.000000164 0.000001726 0.000000255 28 6 -0.000000091 -0.000000775 0.000001023 29 6 0.000000091 0.000002704 0.000000746 30 6 0.000000115 0.000001501 0.000001110 31 6 0.000000151 0.000002454 0.000001864 32 1 -0.000000032 -0.000001758 -0.000003161 33 1 -0.000000252 -0.000002022 0.000001970 34 1 -0.000000308 -0.000003408 0.000000497 35 1 0.000000380 0.000002754 -0.000002989 36 1 0.000000351 0.000002107 -0.000004196 37 1 0.000000313 0.000001055 -0.000005283 38 1 0.000000106 0.000001894 0.000002148 39 1 0.000000369 0.000003852 0.000000038 40 1 -0.000000040 -0.000001807 -0.000002908 41 1 0.000000469 0.000004726 -0.000000878 42 1 -0.000000502 -0.000004003 0.000002595 43 1 -0.000000462 -0.000004982 -0.000001089 44 1 -0.000000201 0.000001272 0.000006760 45 1 -0.000000285 -0.000003445 0.000000040 46 1 0.000000294 0.000002677 -0.000000187 47 1 -0.000000170 -0.000001708 0.000001229 48 1 0.000000389 0.000004444 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002029 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 0.000000044 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 Trust test= 0.00D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.16120294D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.193634D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455997 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947960 -0.992626 -1.521398 4 8 0 -0.807810 0.398153 -1.194913 5 7 0 -2.256767 1.996808 0.866902 6 7 0 1.600791 -1.023309 0.196125 7 7 0 -2.030653 2.790691 -0.215343 8 7 0 -3.938275 3.410148 0.846288 9 7 0 8.794287 0.587409 -1.735571 10 6 0 -1.523848 -0.145812 -0.105967 11 6 0 -0.842235 -1.501016 0.250456 12 6 0 -1.428045 0.829452 1.089772 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410789 -0.970515 15 6 0 0.517353 -1.309152 0.857984 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690200 -0.895048 1.030121 19 6 0 -5.271887 -1.034818 0.121718 20 6 0 -4.766101 -0.362169 -2.155100 21 6 0 -3.399940 2.371778 1.469666 22 6 0 2.418163 -1.093335 2.365033 23 6 0 -5.660591 -0.795971 -1.188477 24 6 0 3.998431 -0.576512 0.455659 25 6 0 -3.068447 3.618056 -0.172505 26 6 0 5.138316 -0.426533 1.262541 27 6 0 4.131931 -0.414770 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358912 -0.115978 -1.500379 30 6 0 6.490983 0.030036 -0.683440 31 6 0 7.755492 0.336296 -1.260645 32 1 0 -1.480910 -1.969989 1.007472 33 1 0 -0.388116 1.150033 1.199535 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965628 -1.733756 36 1 0 -1.752158 -2.572908 -1.399522 37 1 0 -0.343168 -3.381835 -0.694658 38 1 0 -1.067680 1.334298 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186502 -3.168901 42 1 0 -3.783538 1.870530 2.347728 43 1 0 3.092350 -1.056907 3.208878 44 1 0 -3.189163 4.403556 -0.905312 45 1 0 5.064207 -0.543963 2.339123 46 1 0 3.253684 -0.528103 -1.558717 47 1 0 7.242962 -0.014509 1.340710 48 1 0 5.450963 0.006070 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053757 2.984335 0.000000 6 N 2.573566 5.382401 8.719631 3.123604 4.944876 7 N 5.805592 4.562097 6.340281 2.859920 1.361114 8 N 6.986642 4.557248 5.835114 4.799835 2.196684 9 N 9.349212 12.933416 15.822790 9.619168 11.440501 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377915 2.386864 3.823046 12 C 3.503009 2.910067 6.372412 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116259 6.372198 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620381 18 C 2.543067 6.291453 9.970651 4.342720 5.732535 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581923 21 C 5.764465 3.431504 5.731852 4.208838 1.345649 22 C 1.710372 6.014673 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997544 4.859034 24 C 3.975589 7.679272 11.131279 5.174390 6.776327 25 C 6.931903 5.057952 6.174829 4.064919 2.089888 26 C 4.687810 8.733907 12.415669 6.486571 7.792071 27 C 4.985240 8.162214 11.110558 5.013050 7.061840 28 C 6.062721 10.024849 13.530479 7.443852 8.885621 29 C 6.297772 9.529277 12.338073 6.195652 8.250239 30 C 6.763725 10.391632 13.503821 7.325947 9.099169 31 C 8.182439 11.784238 14.765687 8.563778 10.369624 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520074 5.199011 36 H 4.846372 3.915287 5.432173 3.124237 5.125779 37 H 3.965029 4.651577 7.072135 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879277 40 H 6.953923 2.578818 2.611444 5.840572 5.016776 41 H 8.319627 5.198075 2.599239 4.766018 5.401299 42 H 5.637909 2.992528 5.760326 4.855219 2.130686 43 H 2.443900 6.818625 11.098985 6.059853 6.589619 44 H 7.884497 6.060816 6.605066 4.668829 3.130901 45 H 4.405046 8.662618 12.625255 6.917917 7.887941 46 H 4.927941 7.580338 10.212282 4.181632 6.528697 47 H 6.755972 10.860323 14.509674 8.450717 9.721870 48 H 7.127422 10.038429 12.483576 6.420996 8.672673 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620515 11.151003 13.294810 0.000000 10 C 3.259544 2.981923 4.402397 10.471730 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431649 3.608397 10.608356 1.545998 13 C 4.680499 3.328904 4.134713 11.886408 1.529507 14 C 2.976527 5.407413 6.876424 10.042898 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548838 4.139089 4.254087 12.994163 2.566539 17 C 5.484106 3.630467 4.466752 12.256806 2.548544 18 C 1.377974 6.117377 7.906021 6.863426 4.428346 19 C 6.873090 5.025308 4.696940 14.280699 3.858752 20 C 6.819287 4.602810 4.891217 13.600067 3.841609 21 C 6.177041 2.211264 1.325374 12.734076 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194957 4.979767 14.531226 4.325179 24 C 2.452685 6.938167 8.890295 5.399670 5.567449 25 C 6.593931 1.327924 1.355642 12.343113 4.069018 26 C 3.742655 7.995549 9.862956 4.835584 6.807059 27 C 2.837452 6.983335 9.106199 4.835969 5.722201 28 C 4.879075 8.940560 10.899049 3.515384 7.935304 29 C 4.221948 8.043986 10.216559 3.514522 7.022653 30 C 5.079089 8.969873 11.069536 2.592847 8.037531 31 C 6.469239 10.143242 12.273219 1.169490 9.363325 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656496 2.161813 34 H 4.066577 3.309069 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080546 9.272761 2.816375 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183570 6.416964 7.837751 10.016560 3.494626 38 H 3.848405 2.036546 4.123306 9.901457 1.933710 39 H 5.242444 3.559118 4.831464 11.546915 2.716139 40 H 7.614854 5.836199 5.196411 15.126033 4.720002 41 H 7.550356 5.200616 5.515594 13.995640 4.713463 42 H 6.480331 3.238616 2.156081 13.286136 3.897749 43 H 3.361927 7.264603 8.658296 7.724211 5.755656 44 H 7.321727 2.102269 2.148518 12.603784 4.910089 45 H 4.100910 8.245135 9.945261 5.638850 7.038427 46 H 2.461048 6.383046 8.545066 5.654549 5.008138 47 H 5.844814 9.812767 11.704392 3.497487 8.886342 48 H 4.853834 8.324316 10.556855 3.495645 7.400312 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647760 1.396625 3.591183 4.895317 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842315 20 C 4.741349 4.805390 2.441105 4.652800 6.155513 21 C 4.798632 2.532086 3.406113 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077811 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641407 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017857 6.504805 6.180392 26 C 6.160018 6.687634 8.310160 6.611695 4.721862 27 C 5.227046 6.045794 7.131985 5.283652 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325674 8.410759 6.556568 5.515998 30 C 7.549329 8.154406 9.488155 7.656206 6.312976 31 C 8.920765 9.492366 10.793645 8.952378 7.719245 32 H 1.095862 2.801149 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228201 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743978 3.893886 2.131671 3.593998 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718178 3.426277 5.354411 7.007204 42 H 4.941369 2.866120 3.708870 6.203380 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234650 7.034381 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547615 6.332912 4.472195 3.733362 47 H 8.292694 8.715596 10.397209 8.667877 6.866072 48 H 7.060872 7.837439 8.700672 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127125 6.924966 4.114128 4.741286 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287645 9.147624 25 C 4.567217 4.128242 7.414608 5.156641 4.759716 26 C 9.123937 9.107438 2.503358 10.490177 10.477685 27 C 8.196529 7.623516 2.482287 9.483035 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523874 8.803103 3.759309 10.793023 10.149145 30 C 10.524806 9.993371 4.270600 11.838382 11.359645 31 C 11.873929 11.218384 5.693945 13.172072 12.572915 32 H 2.772136 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699606 5.457699 5.719011 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537994 3.777440 4.084469 5.554296 4.932954 36 H 3.347813 2.966996 5.334127 4.131390 3.813413 37 H 4.555318 4.597672 4.284892 5.519712 5.551001 38 H 3.973710 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620578 7.161968 3.951119 5.121116 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448551 4.657884 8.147884 5.913412 5.173088 45 H 9.206927 9.459390 2.733616 10.582658 10.810460 46 H 7.470063 6.706901 2.674743 8.704365 8.043641 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895632 8.926791 4.628929 11.105514 10.232296 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712844 8.830749 0.000000 24 C 8.028482 2.531809 9.800410 0.000000 25 C 2.088018 7.664149 5.218720 8.241951 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261156 27 C 8.382427 3.777856 9.803277 1.404065 8.287759 28 C 10.113045 4.392573 12.197017 2.426398 10.192287 29 C 9.577452 4.954254 11.044868 2.426744 9.312713 30 C 10.389898 5.209895 12.190082 2.806824 10.223387 31 C 11.663681 6.608817 13.463971 4.230181 11.362731 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261398 3.777074 6.106433 4.772431 3.893302 34 H 2.650050 4.435211 5.188768 6.037583 4.135317 35 H 6.311294 4.899357 5.688812 4.866764 6.504448 36 H 5.949567 5.809697 4.298592 6.363690 6.447186 37 H 6.865291 4.714223 5.933425 5.295521 7.529825 38 H 3.739956 5.586809 5.063451 5.680931 3.226359 39 H 4.611135 7.203521 3.373346 7.386072 4.187612 40 H 4.581816 8.530248 2.162902 10.014641 5.867472 41 H 5.565299 9.384209 2.144957 9.807371 5.254107 42 H 1.081383 6.873565 4.810228 8.374185 3.149091 43 H 7.545235 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763959 8.849567 1.081013 45 H 8.994403 2.702596 11.292863 2.164341 9.474741 46 H 7.864549 4.051345 8.925980 2.148186 7.686453 47 H 10.907904 5.048940 13.172287 3.409714 11.036780 48 H 10.014499 5.899607 11.226349 3.410425 9.560140 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391087 33 H 5.747259 5.236952 6.895100 6.474615 7.219556 34 H 6.980627 6.633674 8.245472 7.953396 8.685366 35 H 6.244793 4.596368 7.173098 5.787498 6.985136 36 H 7.692342 6.284745 8.739641 7.524227 8.673953 37 H 6.527718 5.374628 7.590558 6.620327 7.638495 38 H 6.927984 5.495889 7.831756 6.592449 7.692283 39 H 8.742112 7.057006 9.650030 8.146789 9.392434 40 H 11.161096 10.312261 12.409101 11.648399 12.641517 41 H 11.164505 9.507715 12.112985 10.597560 11.862542 42 H 9.276509 8.867816 10.477181 10.116251 10.869277 43 H 2.893368 4.318027 4.226338 5.310343 5.280368 44 H 9.867941 8.764442 10.700658 9.687615 10.624601 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545935 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513054 1.773174 37 H 8.929341 2.486968 4.912008 4.842231 1.770630 38 H 8.879435 4.030811 2.561922 3.493685 3.465308 39 H 10.550903 4.311896 4.500806 4.652688 3.455693 40 H 14.000618 4.536960 6.138541 4.707790 6.437473 41 H 13.013025 5.810845 6.567361 6.204318 5.485125 42 H 12.187020 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681368 6.870150 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822036 6.887344 6.744361 46 H 4.593725 5.575010 4.866909 6.222513 3.671439 47 H 2.674472 8.946558 7.720715 9.031954 8.214240 48 H 2.673213 8.048978 7.046041 8.555320 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119270 4.649121 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480567 6.246508 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550392 5.269135 4.181270 43 H 6.856009 5.696110 6.559569 8.254974 9.369631 44 H 7.140048 8.291947 3.748267 4.555945 6.652983 45 H 8.034731 6.818875 7.355845 9.205078 11.167742 46 H 5.409715 4.672016 4.714842 6.089722 9.581678 47 H 9.745074 8.545817 8.813011 10.686412 13.296513 48 H 7.740582 6.970193 6.780484 8.170894 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034410 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465130 4.165545 9.284429 0.000000 45 H 11.571691 9.171284 2.215357 10.154921 0.000000 46 H 8.520426 8.398586 4.799544 8.139932 4.297837 47 H 13.147962 11.231704 4.669500 11.549596 2.454409 48 H 10.575675 10.629222 6.335630 9.837469 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976603863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3334 2811. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000004122 -0.000002158 2 9 -0.000000170 -0.000003038 -0.000001990 3 9 0.000000297 0.000001965 -0.000002420 4 8 0.000000160 0.000001818 0.000000703 5 7 -0.000000194 -0.000001675 0.000003110 6 7 -0.000000233 -0.000000304 -0.000001230 7 7 -0.000000056 0.000000354 0.000004096 8 7 -0.000000175 -0.000001749 0.000005015 9 7 0.000000166 0.000003293 0.000002434 10 6 0.000000069 -0.000000011 -0.000000297 11 6 0.000000140 -0.000000482 -0.000002262 12 6 -0.000000152 -0.000002012 0.000001274 13 6 0.000000101 0.000000614 -0.000000893 14 6 0.000000293 0.000001481 -0.000003794 15 6 -0.000000095 -0.000001361 -0.000001887 16 6 -0.000000033 -0.000000972 -0.000001682 17 6 0.000000204 0.000002612 -0.000000645 18 6 -0.000000090 -0.000001499 -0.000000862 19 6 0.000000011 -0.000000570 -0.000002251 20 6 0.000000352 0.000003119 -0.000001078 21 6 -0.000000688 -0.000002374 0.000003514 22 6 -0.000000310 -0.000003699 -0.000001069 23 6 0.000000197 0.000001525 -0.000001992 24 6 0.000000028 -0.000000495 -0.000000150 25 6 -0.000000356 0.000000011 0.000005698 26 6 -0.000000015 -0.000001695 0.000000278 27 6 0.000000186 0.000001739 -0.000000020 28 6 -0.000000107 -0.000000743 0.000000785 29 6 0.000000355 0.000002726 0.000000849 30 6 0.000000115 0.000001476 0.000001194 31 6 0.000000043 0.000002476 0.000001905 32 1 -0.000000024 -0.000001729 -0.000003212 33 1 -0.000000256 -0.000001951 0.000001962 34 1 -0.000000350 -0.000003383 0.000000533 35 1 0.000000362 0.000002732 -0.000002985 36 1 0.000000365 0.000002098 -0.000004207 37 1 0.000000299 0.000001074 -0.000005299 38 1 0.000000076 0.000001957 0.000002185 39 1 0.000000349 0.000003841 0.000000073 40 1 -0.000000056 -0.000001817 -0.000002884 41 1 0.000000470 0.000004722 -0.000000858 42 1 -0.000000459 -0.000004046 0.000002633 43 1 -0.000000357 -0.000004976 -0.000001017 44 1 -0.000000128 0.000001154 0.000006808 45 1 -0.000000338 -0.000003471 0.000000075 46 1 0.000000213 0.000002675 -0.000000200 47 1 -0.000000246 -0.000001730 0.000001209 48 1 0.000000346 0.000004444 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000042 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.09316990D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.013434D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992622 -1.521397 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362166 -2.155099 21 6 0 -3.399940 2.371779 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358909 -0.115971 -1.500378 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171289 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186498 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403554 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242964 -0.014515 1.340708 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805592 4.562101 6.340281 2.859919 1.361114 8 N 6.986644 4.557252 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116255 6.372200 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131278 5.174388 6.776325 25 C 6.931904 5.057956 6.174826 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013046 7.061834 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529275 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765685 8.563775 10.369620 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417951 2.544572 2.078348 34 H 3.160366 2.315251 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199010 36 H 4.846372 3.915283 5.432174 3.124238 5.125778 37 H 3.965028 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611443 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637913 2.992532 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098986 6.059853 6.589621 44 H 7.884497 6.060820 6.605063 4.668827 3.130900 45 H 4.405046 8.662619 12.625256 6.917918 7.887945 46 H 4.927942 7.580334 10.212280 4.181625 6.528689 47 H 6.755973 10.860323 14.509674 8.450716 9.721871 48 H 7.127422 10.038426 12.483573 6.420990 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254088 12.994161 2.566539 17 C 5.484106 3.630464 4.466746 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280697 3.858752 20 C 6.819287 4.602808 4.891211 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995548 9.862957 4.835584 6.807059 27 C 2.837453 6.983327 9.106192 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043978 10.216552 3.514522 7.022651 30 C 5.079090 8.969867 11.069532 2.592846 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848403 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831458 11.546913 2.716139 40 H 7.614853 5.836201 5.196412 15.126031 4.720002 41 H 7.550356 5.200612 5.515586 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245138 9.945266 5.638849 7.038428 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812767 11.704394 3.497487 8.886343 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155514 21 C 4.798632 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667876 6.866073 48 H 7.060873 7.837435 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127121 6.924966 4.114127 4.741281 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128237 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537993 3.777443 4.084468 5.554295 4.932956 36 H 3.347812 2.966999 5.334127 4.131389 3.813416 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620574 7.161969 3.951118 5.121111 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147882 5.913413 5.173084 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131791 4.647523 12.615404 12.512360 48 H 9.895629 8.926788 4.628929 11.105511 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241948 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803275 1.404065 8.287751 28 C 10.113046 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389896 5.209895 12.190080 2.806824 10.223381 31 C 11.663678 6.608817 13.463969 4.230180 11.362724 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226358 39 H 4.611130 7.203522 3.373345 7.386072 4.187606 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565293 9.384210 2.144957 9.807371 5.254101 42 H 1.081383 6.873568 4.810224 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849563 1.081013 45 H 8.994408 2.702597 11.292864 2.164341 9.474745 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907907 5.048940 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226346 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474612 7.219554 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244792 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927983 5.495883 7.831754 6.592442 7.692278 39 H 8.742112 7.057004 9.650029 8.146786 9.392433 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507714 12.112985 10.597558 11.862541 42 H 9.276512 8.867813 10.477183 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764433 10.700655 9.687605 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204316 5.485128 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887348 6.744359 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674471 8.946558 7.720717 9.031957 8.214239 48 H 2.673212 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696110 6.559567 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818873 7.355845 9.205080 11.167743 46 H 5.409717 4.672022 4.714833 6.089719 9.581676 47 H 9.745073 8.545816 8.813010 10.686412 13.296514 48 H 7.740583 6.970198 6.780475 8.170890 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571693 9.171290 2.215357 10.154924 0.000000 46 H 8.520424 8.398581 4.799545 8.139919 4.297837 47 H 13.147962 11.231707 4.669500 11.549595 2.454409 48 H 10.575672 10.629216 6.335631 9.837455 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977902294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2814 2483. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004150 -0.000002037 2 9 -0.000000212 -0.000003006 -0.000002005 3 9 0.000000259 0.000001961 -0.000002435 4 8 0.000000128 0.000001796 0.000000703 5 7 -0.000000216 -0.000001585 0.000003078 6 7 0.000000024 -0.000000234 -0.000001239 7 7 -0.000000207 0.000000217 0.000004354 8 7 -0.000000307 -0.000001627 0.000005029 9 7 0.000000171 0.000003311 0.000002430 10 6 0.000000002 0.000000030 -0.000000275 11 6 0.000000071 -0.000000480 -0.000002347 12 6 -0.000000189 -0.000001896 0.000001317 13 6 0.000000094 0.000000549 -0.000000913 14 6 0.000000280 0.000001485 -0.000003786 15 6 -0.000000020 -0.000001367 -0.000001830 16 6 0.000000010 -0.000000986 -0.000001742 17 6 0.000000266 0.000002608 -0.000000564 18 6 -0.000000081 -0.000001526 -0.000000872 19 6 0.000000014 -0.000000570 -0.000002243 20 6 0.000000352 0.000003125 -0.000001094 21 6 -0.000000426 -0.000002566 0.000003480 22 6 -0.000000313 -0.000003658 -0.000001220 23 6 0.000000231 0.000001520 -0.000001930 24 6 -0.000000054 -0.000000512 -0.000000158 25 6 -0.000000238 0.000000041 0.000005560 26 6 -0.000000175 -0.000001736 0.000000261 27 6 0.000000117 0.000001723 0.000000146 28 6 -0.000000125 -0.000000768 0.000000941 29 6 0.000000181 0.000002719 0.000000745 30 6 0.000000043 0.000001469 0.000001232 31 6 0.000000310 0.000002507 0.000001784 32 1 -0.000000029 -0.000001739 -0.000003212 33 1 -0.000000264 -0.000001971 0.000001976 34 1 -0.000000336 -0.000003378 0.000000511 35 1 0.000000369 0.000002738 -0.000002993 36 1 0.000000356 0.000002099 -0.000004206 37 1 0.000000309 0.000001055 -0.000005298 38 1 0.000000084 0.000001938 0.000002154 39 1 0.000000345 0.000003842 0.000000057 40 1 -0.000000053 -0.000001814 -0.000002891 41 1 0.000000465 0.000004723 -0.000000866 42 1 -0.000000468 -0.000004066 0.000002635 43 1 -0.000000423 -0.000004980 -0.000001065 44 1 -0.000000155 0.000001221 0.000006768 45 1 -0.000000321 -0.000003458 0.000000044 46 1 0.000000252 0.000002670 -0.000000188 47 1 -0.000000197 -0.000001718 0.000001224 48 1 0.000000371 0.000004443 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000015 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.80625933D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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-0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.663591D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256767 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030652 2.790691 -0.215344 8 7 0 -3.938274 3.410148 0.846285 9 7 0 8.794285 0.587412 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490982 0.030037 -0.683440 31 6 0 7.755490 0.336298 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905314 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340708 48 1 0 5.450961 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557249 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431505 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174389 6.776326 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162214 11.110557 5.013047 7.061837 28 C 6.062721 10.024850 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182439 11.784238 14.765685 8.563775 10.369621 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520074 5.199011 36 H 4.846372 3.915285 5.432173 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766017 5.401297 42 H 5.637912 2.992528 5.760323 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589620 44 H 7.884497 6.060818 6.605064 4.668829 3.130901 45 H 4.405046 8.662620 12.625256 6.917917 7.887943 46 H 4.927941 7.580336 10.212280 4.181627 6.528692 47 H 6.755973 10.860323 14.509674 8.450716 9.721870 48 H 7.127422 10.038427 12.483573 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134712 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254087 12.994162 2.566539 17 C 5.484105 3.630466 4.466749 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177041 2.211264 1.325373 12.734074 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983331 9.106195 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043982 10.216555 3.514522 7.022651 30 C 5.079089 8.969869 11.069534 2.592847 8.037530 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848404 2.036546 4.123305 9.901453 1.933710 39 H 5.242443 3.559117 4.831462 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200614 5.515590 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286135 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008135 47 H 5.844814 9.812766 11.704393 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127123 6.924967 4.114127 4.741284 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287645 9.147623 25 C 4.567217 4.128240 7.414608 5.156641 4.759714 26 C 9.123938 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483034 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524805 9.993369 4.270600 11.838381 11.359643 31 C 11.873928 11.218381 5.693945 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657882 8.147883 5.913412 5.173086 45 H 9.206928 9.459390 2.733616 10.582659 10.810460 46 H 7.470061 6.706898 2.674743 8.704364 8.043638 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895630 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241949 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382425 3.777856 9.803275 1.404065 8.287755 28 C 10.113046 4.392573 12.197016 2.426398 10.192286 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389897 5.209895 12.190080 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230181 11.362727 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435212 5.188768 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295522 7.529825 38 H 3.739955 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386071 4.187610 40 H 4.581815 8.530249 2.162902 10.014641 5.867472 41 H 5.565296 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873567 4.810226 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849565 1.081013 45 H 8.994406 2.702597 11.292864 2.164341 9.474743 46 H 7.864545 4.051346 8.925978 2.148186 7.686447 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014495 5.899607 11.226346 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747260 5.236950 6.895100 6.474613 7.219555 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374630 7.590558 6.620329 7.638497 38 H 6.927983 5.495885 7.831754 6.592444 7.692280 39 H 8.742111 7.057004 9.650028 8.146785 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276511 8.867814 10.477182 10.116249 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764437 10.700656 9.687609 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550900 4.311897 4.500805 4.652687 3.455693 40 H 14.000617 4.536961 6.138541 4.707789 6.437473 41 H 13.013023 5.810846 6.567360 6.204317 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887346 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720716 9.031956 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649122 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369632 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818874 7.355845 9.205078 11.167743 46 H 5.409716 4.672019 4.714837 6.089719 9.581677 47 H 9.745073 8.545817 8.813010 10.686410 13.296514 48 H 7.740582 6.970196 6.780478 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171287 2.215357 10.154922 0.000000 46 H 8.520423 8.398583 4.799545 8.139925 4.297837 47 H 13.147961 11.231706 4.669500 11.549595 2.454409 48 H 10.575671 10.629219 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977289864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1271 576. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000004134 -0.000002012 2 9 -0.000000185 -0.000003041 -0.000001965 3 9 0.000000199 0.000001952 -0.000002441 4 8 0.000000136 0.000001889 0.000000735 5 7 -0.000000131 -0.000001524 0.000002863 6 7 0.000000023 -0.000000248 -0.000001224 7 7 -0.000000232 0.000000249 0.000004351 8 7 -0.000000401 -0.000001585 0.000005040 9 7 0.000000243 0.000003312 0.000002399 10 6 -0.000000055 0.000000031 -0.000000299 11 6 0.000000014 -0.000000475 -0.000002363 12 6 -0.000000204 -0.000001925 0.000001300 13 6 0.000000029 0.000000585 -0.000000994 14 6 0.000000275 0.000001476 -0.000003805 15 6 -0.000000010 -0.000001372 -0.000001871 16 6 0.000000132 -0.000000913 -0.000001801 17 6 0.000000269 0.000002591 -0.000000486 18 6 -0.000000176 -0.000001515 -0.000000869 19 6 -0.000000025 -0.000000604 -0.000002157 20 6 0.000000446 0.000003146 -0.000001097 21 6 -0.000000495 -0.000002594 0.000003590 22 6 -0.000000270 -0.000003676 -0.000001205 23 6 0.000000240 0.000001541 -0.000002039 24 6 0.000000007 -0.000000505 -0.000000063 25 6 -0.000000073 -0.000000090 0.000005555 26 6 -0.000000050 -0.000001704 0.000000221 27 6 0.000000125 0.000001729 0.000000055 28 6 -0.000000146 -0.000000760 0.000000799 29 6 0.000000363 0.000002742 0.000000803 30 6 0.000000175 0.000001485 0.000001238 31 6 -0.000000066 0.000002447 0.000001944 32 1 -0.000000035 -0.000001748 -0.000003183 33 1 -0.000000262 -0.000001975 0.000001968 34 1 -0.000000335 -0.000003392 0.000000533 35 1 0.000000367 0.000002736 -0.000002984 36 1 0.000000376 0.000002101 -0.000004195 37 1 0.000000310 0.000001057 -0.000005290 38 1 0.000000106 0.000001903 0.000002166 39 1 0.000000304 0.000003826 0.000000086 40 1 -0.000000074 -0.000001824 -0.000002873 41 1 0.000000451 0.000004719 -0.000000857 42 1 -0.000000489 -0.000004059 0.000002669 43 1 -0.000000414 -0.000004983 -0.000001063 44 1 -0.000000164 0.000001209 0.000006786 45 1 -0.000000336 -0.000003467 0.000000042 46 1 0.000000233 0.000002675 -0.000000196 47 1 -0.000000248 -0.000001730 0.000001202 48 1 0.000000345 0.000004442 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000032 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 Trust test= 0.00D+00 RLast= 5.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.46693934D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 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0.00000 0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.720375D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455997 2.590361 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992625 -1.521397 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996809 0.866897 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030651 2.790689 -0.215349 8 7 0 -3.938273 3.410150 0.846279 9 7 0 8.794283 0.587414 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250460 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760048 -2.410793 -0.970510 15 6 0 0.517353 -1.309153 0.857987 16 6 0 -3.939318 -0.824015 0.435022 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895048 1.030123 19 6 0 -5.271886 -1.034820 0.121719 20 6 0 -4.766101 -0.362168 -2.155099 21 6 0 -3.399940 2.371782 1.469660 22 6 0 2.418164 -1.093335 2.365035 23 6 0 -5.660591 -0.795971 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068444 3.618054 -0.172514 26 6 0 5.138320 -0.426547 1.262539 27 6 0 4.131927 -0.414755 -0.932653 28 6 0 6.369653 -0.127751 0.707300 29 6 0 5.358907 -0.115961 -1.500377 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336300 -1.260646 32 1 0 -1.480910 -1.969989 1.007477 33 1 0 -0.388116 1.150033 1.199536 34 1 0 -1.755028 0.369032 2.022854 35 1 0 -0.120090 -1.965633 -1.733751 36 1 0 -1.752158 -2.572912 -1.399516 37 1 0 -0.343169 -3.381838 -0.694651 38 1 0 -1.067677 1.334295 -1.263731 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976004 -1.369984 0.872875 41 1 0 -5.106237 -0.186500 -3.168900 42 1 0 -3.783539 1.870536 2.347723 43 1 0 3.092351 -1.056907 3.208879 44 1 0 -3.189158 4.403553 -0.905323 45 1 0 5.064213 -0.543990 2.339120 46 1 0 3.253677 -0.528078 -1.558714 47 1 0 7.242967 -0.014532 1.340706 48 1 0 5.450955 0.006099 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419452 6.053756 2.984333 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944875 7 N 5.805594 4.562102 6.340281 2.859918 1.361114 8 N 6.986645 4.557255 5.835112 4.799834 2.196684 9 N 9.349212 12.933413 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421651 2.835614 14 C 3.988469 4.116254 6.372199 2.818297 5.004316 15 C 1.755707 4.177087 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312785 17 C 6.203424 3.617768 3.615003 2.755160 3.620377 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340163 20 C 7.367163 4.114619 2.357872 4.143442 4.581920 21 C 5.764470 3.431512 5.731850 4.208837 1.345650 22 C 1.710372 6.014673 10.140946 5.030373 5.800723 23 C 7.480920 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174388 6.776325 25 C 6.931906 5.057958 6.174827 4.064917 2.089888 26 C 4.687811 8.733909 12.415671 6.486574 7.792078 27 C 4.985240 8.162210 11.110555 5.013042 7.061829 28 C 6.062721 10.024850 13.530480 7.443853 8.885625 29 C 6.297772 9.529273 12.338069 6.195644 8.250229 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765685 8.563774 10.369619 32 H 2.792864 2.384935 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160368 2.315251 6.432913 3.354413 2.058552 35 H 4.442483 4.960945 6.900119 2.520075 5.199010 36 H 4.846371 3.915282 5.432174 3.124238 5.125779 37 H 3.965027 4.651572 7.072136 3.841154 5.918626 38 H 5.097770 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879272 40 H 6.953924 2.578818 2.611444 5.840572 5.016778 41 H 8.319629 5.198076 2.599239 4.766018 5.401294 42 H 5.637915 2.992536 5.760324 4.855219 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589622 44 H 7.884499 6.060822 6.605064 4.668827 3.130900 45 H 4.405046 8.662622 12.625259 6.917923 7.887955 46 H 4.927942 7.580331 10.212277 4.181617 6.528678 47 H 6.755972 10.860325 14.509676 8.450720 9.721879 48 H 7.127422 10.038423 12.483570 6.420984 8.672656 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254090 12.994161 2.566538 17 C 5.484106 3.630463 4.466747 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428346 19 C 6.873089 5.025310 4.696942 14.280697 3.858752 20 C 6.819287 4.602807 4.891211 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747958 23 C 7.395705 5.194956 4.979765 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995555 9.862963 4.835583 6.807062 27 C 2.837452 6.983320 9.106186 4.835969 5.722196 28 C 4.879075 8.940563 10.899054 3.515384 7.935306 29 C 4.221949 8.043972 10.216546 3.514522 7.022648 30 C 5.079089 8.969867 11.069531 2.592846 8.037530 31 C 6.469239 10.143234 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499820 6.754237 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036543 4.123304 9.901451 1.933710 39 H 5.242444 3.559112 4.831457 11.546912 2.716139 40 H 7.614853 5.836202 5.196416 15.126031 4.720002 41 H 7.550356 5.200611 5.515586 13.995637 4.713463 42 H 6.480332 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264605 8.658300 7.724210 5.755657 44 H 7.321723 2.102269 2.148518 12.603774 4.910088 45 H 4.100910 8.245149 9.945278 5.638849 7.038433 46 H 2.461048 6.383022 8.545044 5.654549 5.008128 47 H 5.844814 9.812775 11.704402 3.497487 8.886346 48 H 4.853834 8.324294 10.556834 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821143 4.502907 17 C 3.561667 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465132 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441104 4.652802 6.155514 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485169 6.150277 4.791929 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932430 5.641407 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687640 8.310162 6.611693 4.721863 27 C 5.227046 6.045787 7.131981 5.283656 4.131765 28 C 7.355671 7.865534 9.434806 7.672025 5.972255 29 C 6.590749 7.325667 8.410755 6.556571 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692271 3.769124 3.741901 39 H 3.743980 3.893884 2.131670 3.594003 4.909475 40 H 5.173022 5.056530 3.427959 5.629169 6.493659 41 H 5.621538 5.718175 3.426277 5.354414 7.007206 42 H 4.941371 2.866121 3.708871 6.203381 5.552243 43 H 4.942717 5.336943 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034379 45 H 6.337550 6.752528 8.532582 6.954180 4.842847 46 H 4.582163 5.547602 6.332904 4.472202 3.733362 47 H 8.292694 8.715603 10.397212 8.667874 6.866072 48 H 7.060872 7.837428 8.700665 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402135 4.127121 6.924967 4.114130 4.741282 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567220 4.128237 7.414607 5.156643 4.759711 26 C 9.123939 9.107440 2.503358 10.490179 10.477688 27 C 8.196525 7.623511 2.482287 9.483031 8.981761 28 C 10.336043 10.121248 3.772444 11.691497 11.500143 29 C 9.523870 8.803099 3.759310 10.793019 10.149141 30 C 10.524804 9.993369 4.270600 11.838381 11.359643 31 C 11.873926 11.218381 5.693944 13.172070 12.572912 32 H 2.772135 3.861112 4.307454 4.003825 4.835230 33 H 4.134293 4.466963 3.699606 5.457699 5.719010 34 H 2.952235 4.199339 4.726887 4.237146 5.201586 35 H 4.537992 3.777443 4.084468 5.554295 4.932955 36 H 3.347811 2.966999 5.334127 4.131388 3.813416 37 H 4.555316 4.597675 4.284891 5.519711 5.551004 38 H 3.973711 2.853335 4.934914 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308065 4.620576 7.161970 3.951121 5.121113 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448553 4.657879 8.147882 5.913414 5.173083 45 H 9.206931 9.459395 2.733616 10.582662 10.810464 46 H 7.470056 6.706893 2.674743 8.704360 8.043634 47 H 11.248068 11.131794 4.647522 12.615406 12.512363 48 H 9.895626 8.926784 4.628929 11.105509 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712843 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218718 8.241947 0.000000 26 C 8.987515 3.009875 11.079730 1.404596 9.261163 27 C 8.382417 3.777856 9.803273 1.404065 8.287744 28 C 10.113051 4.392573 12.197018 2.426397 10.192291 29 C 9.577442 4.954255 11.044864 2.426744 9.312697 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608817 13.463969 4.230180 11.362722 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772431 3.893303 34 H 2.650050 4.435216 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739954 5.586808 5.063453 5.680927 3.226357 39 H 4.611130 7.203523 3.373345 7.386072 4.187604 40 H 4.581820 8.530249 2.162902 10.014640 5.867476 41 H 5.565294 9.384210 2.144957 9.807370 5.254100 42 H 1.081383 6.873570 4.810227 8.374186 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440644 44 H 3.132582 8.506062 5.763957 8.849563 1.081013 45 H 8.994419 2.702596 11.292867 2.164341 9.474757 46 H 7.864531 4.051346 8.925974 2.148186 7.686428 47 H 10.907915 5.048939 13.172290 3.409714 11.036789 48 H 10.014482 5.899607 11.226343 3.410425 9.560116 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747266 5.236944 6.895105 6.474608 7.219554 34 H 6.980635 6.633670 8.245478 7.953392 8.685367 35 H 6.244791 4.596371 7.173096 5.787500 6.985136 36 H 7.692340 6.284748 8.739639 7.524229 8.673953 37 H 6.527714 5.374636 7.590555 6.620334 7.638497 38 H 6.927987 5.495877 7.831757 6.592437 7.692277 39 H 8.742115 7.057001 9.650031 8.146783 9.392432 40 H 11.161098 10.312258 12.409102 11.648396 12.641515 41 H 11.164507 9.507711 12.112986 10.597556 11.862541 42 H 9.276518 8.867808 10.477187 10.116243 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867947 8.764424 10.700661 9.687596 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311899 4.500805 4.652686 3.455697 40 H 14.000616 4.536959 6.138541 4.707788 6.437471 41 H 13.013023 5.810848 6.567360 6.204315 5.485128 42 H 12.187017 4.674184 3.656003 2.544585 6.692943 43 H 6.607763 5.156996 4.584942 5.190091 5.964492 44 H 11.681357 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829742 5.822050 6.887357 6.744357 46 H 4.593725 5.575012 4.866894 6.222504 3.671445 47 H 2.674471 8.946557 7.720724 9.031963 8.214238 48 H 2.673212 8.048980 7.046029 8.555313 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119276 4.649126 2.380488 0.000000 40 H 4.944863 6.183327 5.997490 4.953117 0.000000 41 H 4.480572 6.246512 4.717251 2.499215 4.300358 42 H 6.157315 6.977078 4.550391 5.269131 4.181274 43 H 6.856008 5.696109 6.559567 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555937 6.652987 45 H 8.034727 6.818866 7.355853 9.205084 11.167746 46 H 5.409721 4.672029 4.714822 6.089713 9.581673 47 H 9.745071 8.545811 8.813015 10.686415 13.296516 48 H 7.740586 6.970204 6.780467 8.170886 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465122 4.165545 9.284430 0.000000 45 H 11.571696 9.171299 2.215356 10.154936 0.000000 46 H 8.520419 8.398572 4.799545 8.139904 4.297837 47 H 13.147964 11.231714 4.669500 11.549605 2.454409 48 H 10.575668 10.629209 6.335631 9.837441 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977287449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2632 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000297 -0.000004149 -0.000002083 2 9 -0.000000209 -0.000002993 -0.000002047 3 9 0.000000336 0.000001974 -0.000002423 4 8 0.000000150 0.000001779 0.000000671 5 7 -0.000000332 -0.000001598 0.000003196 6 7 0.000000021 -0.000000246 -0.000001219 7 7 -0.000000131 0.000000134 0.000004386 8 7 -0.000000299 -0.000001691 0.000005097 9 7 0.000000193 0.000003325 0.000002419 10 6 0.000000071 0.000000036 -0.000000259 11 6 0.000000067 -0.000000476 -0.000002339 12 6 -0.000000219 -0.000001855 0.000001318 13 6 0.000000139 0.000000535 -0.000000785 14 6 0.000000299 0.000001480 -0.000003783 15 6 -0.000000093 -0.000001383 -0.000001821 16 6 -0.000000151 -0.000001032 -0.000001679 17 6 0.000000260 0.000002629 -0.000000654 18 6 -0.000000038 -0.000001517 -0.000000865 19 6 0.000000077 -0.000000535 -0.000002320 20 6 0.000000226 0.000003096 -0.000001103 21 6 -0.000000326 -0.000002583 0.000003398 22 6 -0.000000305 -0.000003662 -0.000001221 23 6 0.000000217 0.000001496 -0.000001832 24 6 -0.000000078 -0.000000507 -0.000000231 25 6 -0.000000329 0.000000160 0.000005513 26 6 -0.000000250 -0.000001752 0.000000279 27 6 0.000000174 0.000001729 0.000000171 28 6 -0.000000079 -0.000000756 0.000000974 29 6 0.000000113 0.000002696 0.000000765 30 6 0.000000045 0.000001484 0.000001143 31 6 0.000000291 0.000002485 0.000001799 32 1 -0.000000030 -0.000001735 -0.000003207 33 1 -0.000000258 -0.000001989 0.000001969 34 1 -0.000000331 -0.000003378 0.000000499 35 1 0.000000372 0.000002742 -0.000002997 36 1 0.000000343 0.000002099 -0.000004209 37 1 0.000000306 0.000001061 -0.000005297 38 1 0.000000070 0.000001943 0.000002159 39 1 0.000000389 0.000003861 0.000000020 40 1 -0.000000026 -0.000001801 -0.000002916 41 1 0.000000474 0.000004728 -0.000000878 42 1 -0.000000446 -0.000004035 0.000002573 43 1 -0.000000416 -0.000004976 -0.000001057 44 1 -0.000000156 0.000001226 0.000006765 45 1 -0.000000307 -0.000003451 0.000000060 46 1 0.000000271 0.000002673 -0.000000181 47 1 -0.000000174 -0.000001714 0.000001240 48 1 0.000000378 0.000004444 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006765 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.42894324D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -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 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.025238D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561559 -1.046820 1.719228 3 9 0 -6.947960 -0.992621 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790691 -0.215343 8 7 0 -3.938273 3.410147 0.846286 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842235 -1.501018 0.250457 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309155 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172506 26 6 0 5.138316 -0.426533 1.262540 27 6 0 4.131930 -0.414770 -0.932655 28 6 0 6.369650 -0.127737 0.707302 29 6 0 5.358910 -0.115976 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369029 2.022855 35 1 0 -0.120091 -1.965631 -1.733754 36 1 0 -1.752159 -2.572910 -1.399520 37 1 0 -0.343170 -3.381838 -0.694656 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171286 -2.524768 40 1 0 -5.976006 -1.369978 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870529 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403555 -0.905313 45 1 0 5.064207 -0.543963 2.339122 46 1 0 3.253683 -0.528103 -1.558717 47 1 0 7.242962 -0.014507 1.340709 48 1 0 5.450961 0.006073 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053756 2.984335 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944875 7 N 5.805593 4.562097 6.340280 2.859920 1.361114 8 N 6.986643 4.557247 5.835110 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619164 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177090 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342718 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431503 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174388 6.776324 25 C 6.931904 5.057952 6.174826 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792069 27 C 4.985240 8.162214 11.110557 5.013047 7.061837 28 C 6.062721 10.024850 13.530478 7.443849 8.885618 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563774 10.369619 32 H 2.792864 2.384939 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520074 5.199011 36 H 4.846372 3.915286 5.432174 3.124238 5.125779 37 H 3.965028 4.651577 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329190 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198076 2.599239 4.766017 5.401298 42 H 5.637911 2.992526 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059852 6.589619 44 H 7.884497 6.060816 6.605063 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917915 7.887940 46 H 4.927941 7.580337 10.212280 4.181628 6.528693 47 H 6.755973 10.860323 14.509673 8.450714 9.721867 48 H 7.127422 10.038428 12.483573 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981924 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254085 12.994161 2.566539 17 C 5.484105 3.630467 4.466749 12.256803 2.548544 18 C 1.377974 6.117376 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819286 4.602809 4.891213 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837452 6.983331 9.106195 4.835969 5.722200 28 C 4.879075 8.940556 10.899047 3.515384 7.935303 29 C 4.221949 8.043982 10.216555 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037529 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036546 4.123306 9.901452 1.933710 39 H 5.242442 3.559118 4.831462 11.546911 2.716139 40 H 7.614854 5.836198 5.196408 15.126032 4.720002 41 H 7.550355 5.200615 5.515590 13.995636 4.713463 42 H 6.480330 3.238616 2.156081 13.286133 3.897748 43 H 3.361928 7.264603 8.658297 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245133 9.945260 5.638850 7.038426 46 H 2.461048 6.383042 8.545062 5.654549 5.008136 47 H 5.844814 9.812763 11.704389 3.497487 8.886341 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611696 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893886 2.131671 3.593999 4.909473 40 H 5.173024 5.056529 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234650 7.034381 45 H 6.337550 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547613 6.332910 4.472196 3.733362 47 H 8.292694 8.715594 10.397207 8.667878 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127123 6.924966 4.114125 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567216 4.128240 7.414607 5.156639 4.759714 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196528 7.623513 2.482287 9.483034 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803101 3.759310 10.793022 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861110 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777440 4.084469 5.554296 4.932954 36 H 3.347813 2.966996 5.334128 4.131390 3.813414 37 H 4.555319 4.597672 4.284892 5.519713 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308059 4.620576 7.161968 3.951116 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657883 8.147882 5.913411 5.173086 45 H 9.206927 9.459388 2.733616 10.582658 10.810459 46 H 7.470061 6.706899 2.674743 8.704364 8.043638 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895630 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261154 27 C 8.382425 3.777856 9.803275 1.404065 8.287755 28 C 10.113043 4.392573 12.197015 2.426398 10.192283 29 C 9.577449 4.954255 11.044866 2.426744 9.312708 30 C 10.389895 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435212 5.188768 6.037582 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739955 5.586807 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373345 7.386070 4.187611 40 H 4.581813 8.530249 2.162902 10.014641 5.867470 41 H 5.565296 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873566 4.810224 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994403 2.702597 11.292863 2.164341 9.474740 46 H 7.864547 4.051346 8.925979 2.148186 7.686449 47 H 10.907902 5.048940 13.172286 3.409714 11.036776 48 H 10.014495 5.899607 11.226346 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747257 5.236950 6.895097 6.474613 7.219553 34 H 6.980627 6.633673 8.245471 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739642 7.524227 8.673953 37 H 6.527720 5.374631 7.590560 6.620329 7.638498 38 H 6.927981 5.495885 7.831752 6.592444 7.692278 39 H 8.742110 7.057003 9.650027 8.146785 9.392431 40 H 11.161097 10.312261 12.409101 11.648398 12.641516 41 H 11.164503 9.507713 12.112982 10.597557 11.862540 42 H 9.276509 8.867814 10.477180 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764437 10.700653 9.687609 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465308 39 H 10.550899 4.311897 4.500805 4.652688 3.455693 40 H 14.000617 4.536961 6.138541 4.707789 6.437473 41 H 13.013022 5.810846 6.567361 6.204318 5.485125 42 H 12.187017 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822035 6.887344 6.744361 46 H 4.593725 5.575010 4.866907 6.222512 3.671440 47 H 2.674472 8.946558 7.720713 9.031954 8.214241 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183330 5.997488 4.953118 0.000000 41 H 4.480568 6.246509 4.717250 2.499215 4.300357 42 H 6.157312 6.977075 4.550392 5.269133 4.181266 43 H 6.856009 5.696110 6.559567 8.254973 9.369632 44 H 7.140047 8.291947 3.748267 4.555944 6.652981 45 H 8.034732 6.818876 7.355842 9.205076 11.167743 46 H 5.409716 4.672018 4.714838 6.089719 9.581677 47 H 9.745074 8.545819 8.813007 10.686409 13.296514 48 H 7.740582 6.970196 6.780479 8.170890 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465128 4.165545 9.284429 0.000000 45 H 11.571690 9.171284 2.215357 10.154918 0.000000 46 H 8.520424 8.398584 4.799545 8.139927 4.297837 47 H 13.147960 11.231703 4.669500 11.549591 2.454409 48 H 10.575671 10.629219 6.335631 9.837462 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977960614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2333 2251. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000320 -0.000004119 -0.000002117 2 9 -0.000000178 -0.000003008 -0.000002116 3 9 0.000000371 0.000001984 -0.000002420 4 8 0.000000182 0.000001828 0.000000679 5 7 -0.000000536 -0.000001696 0.000003394 6 7 -0.000000061 -0.000000258 -0.000001240 7 7 0.000000145 0.000000153 0.000004148 8 7 -0.000000177 -0.000001864 0.000005146 9 7 0.000000269 0.000003305 0.000002378 10 6 0.000000089 0.000000046 -0.000000272 11 6 0.000000125 -0.000000521 -0.000002294 12 6 -0.000000224 -0.000001872 0.000001249 13 6 0.000000129 0.000000540 -0.000000663 14 6 0.000000287 0.000001472 -0.000003791 15 6 -0.000000108 -0.000001375 -0.000001804 16 6 -0.000000224 -0.000001039 -0.000001621 17 6 0.000000245 0.000002645 -0.000000738 18 6 -0.000000004 -0.000001478 -0.000000849 19 6 0.000000144 -0.000000509 -0.000002369 20 6 0.000000182 0.000003093 -0.000001113 21 6 -0.000000379 -0.000002462 0.000003332 22 6 -0.000000301 -0.000003686 -0.000001189 23 6 0.000000165 0.000001458 -0.000001783 24 6 -0.000000057 -0.000000502 -0.000000271 25 6 -0.000000529 0.000000221 0.000005618 26 6 -0.000000232 -0.000001730 0.000000288 27 6 0.000000242 0.000001729 0.000000123 28 6 -0.000000031 -0.000000735 0.000000899 29 6 0.000000187 0.000002687 0.000000843 30 6 0.000000108 0.000001478 0.000001039 31 6 -0.000000022 0.000002484 0.000001962 32 1 -0.000000039 -0.000001731 -0.000003210 33 1 -0.000000253 -0.000001972 0.000001953 34 1 -0.000000325 -0.000003374 0.000000495 35 1 0.000000368 0.000002739 -0.000002992 36 1 0.000000352 0.000002097 -0.000004210 37 1 0.000000301 0.000001066 -0.000005296 38 1 0.000000070 0.000001960 0.000002170 39 1 0.000000396 0.000003862 0.000000029 40 1 -0.000000024 -0.000001801 -0.000002916 41 1 0.000000487 0.000004732 -0.000000887 42 1 -0.000000426 -0.000003988 0.000002556 43 1 -0.000000386 -0.000004984 -0.000001046 44 1 -0.000000120 0.000001195 0.000006757 45 1 -0.000000314 -0.000003473 0.000000072 46 1 0.000000263 0.000002685 -0.000000176 47 1 -0.000000200 -0.000001727 0.000001234 48 1 0.000000367 0.000004447 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000041 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 Trust test= 0.00D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.01391630D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.980709D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992621 -1.521395 4 8 0 -0.807809 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938274 3.410146 0.846282 9 7 0 8.794284 0.587414 -1.735571 10 6 0 -1.523847 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386784 -0.484952 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034817 0.121720 20 6 0 -4.766102 -0.362166 -2.155098 21 6 0 -3.399940 2.371778 1.469662 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188475 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127741 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388115 1.150033 1.199534 34 1 0 -1.755025 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733754 36 1 0 -1.752158 -2.572910 -1.399520 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718110 0.171288 -2.524768 40 1 0 -5.976004 -1.369981 0.872876 41 1 0 -5.106238 -0.186498 -3.168899 42 1 0 -3.783539 1.870531 2.347723 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189161 4.403554 -0.905318 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253682 -0.528095 -1.558716 47 1 0 7.242963 -0.014514 1.340709 48 1 0 5.450960 0.006080 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053755 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557250 5.835107 4.799834 2.196684 9 N 9.349212 12.933413 15.822789 9.619165 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592760 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431507 5.731846 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057955 6.174824 4.064918 2.089888 26 C 4.687811 8.733906 12.415670 6.486571 7.792072 27 C 4.985240 8.162212 11.110558 5.013046 7.061835 28 C 6.062721 10.024848 13.530479 7.443851 8.885620 29 C 6.297772 9.529274 12.338072 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765686 8.563775 10.369619 32 H 2.792864 2.384936 6.102382 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544572 2.078348 34 H 3.160365 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520075 5.199011 36 H 4.846371 3.915284 5.432175 3.124237 5.125778 37 H 3.965028 4.651574 7.072137 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611443 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637912 2.992530 5.760320 4.855218 2.130685 43 H 2.443901 6.818625 11.098985 6.059854 6.589621 44 H 7.884498 6.060819 6.605061 4.668828 3.130901 45 H 4.405046 8.662618 12.625256 6.917918 7.887944 46 H 4.927942 7.580334 10.212281 4.181626 6.528689 47 H 6.755972 10.860322 14.509674 8.450717 9.721871 48 H 7.127422 10.038426 12.483574 6.420990 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402395 10.471727 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134709 11.886406 1.529507 14 C 2.976527 5.407413 6.876422 10.042899 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539500 16 C 5.548836 4.139090 4.254086 12.994161 2.566539 17 C 5.484106 3.630464 4.466745 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428345 19 C 6.873089 5.025308 4.696937 14.280697 3.858752 20 C 6.819287 4.602807 4.891209 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979760 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837453 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079090 8.969868 11.069532 2.592846 8.037529 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200954 2.202359 35 H 2.752060 5.345877 7.080544 9.272762 2.816375 36 H 4.023631 5.499821 6.754235 11.014900 2.759747 37 H 3.183571 6.416964 7.837749 10.016563 3.494626 38 H 3.848403 2.036545 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831457 11.546913 2.716140 40 H 7.614853 5.836199 5.196409 15.126031 4.720002 41 H 7.550356 5.200612 5.515585 13.995639 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264604 8.658298 7.724210 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245138 9.945266 5.638850 7.038428 46 H 2.461048 6.383036 8.545057 5.654548 5.008134 47 H 5.844815 9.812767 11.704393 3.497487 8.886342 48 H 4.853834 8.324306 10.556846 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591186 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441105 4.652802 6.155514 21 C 4.798631 2.532087 3.406110 5.983014 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180392 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131984 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182765 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893885 2.131671 3.594002 4.909475 40 H 5.173022 5.056529 3.427958 5.629171 6.493659 41 H 5.621538 5.718176 3.426278 5.354414 7.007206 42 H 4.941369 2.866120 3.708867 6.203378 5.552241 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234648 7.034380 45 H 6.337549 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715596 10.397209 8.667877 6.866073 48 H 7.060872 7.837434 8.700669 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427380 0.000000 21 C 3.402131 4.127120 6.924966 4.114125 4.741280 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567217 4.128237 7.414608 5.156639 4.759711 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981765 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759309 10.793021 10.149144 30 C 10.524804 9.993370 4.270600 11.838381 11.359645 31 C 11.873927 11.218382 5.693944 13.172070 12.572914 32 H 2.772135 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726884 4.237147 5.201588 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334128 4.131390 3.813416 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308060 4.620574 7.161968 3.951116 5.121110 43 H 7.562597 8.271626 2.221464 8.915800 9.539926 44 H 5.448550 4.657879 8.147883 5.913411 5.173082 45 H 9.206927 9.459391 2.733616 10.582658 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248065 11.131792 4.647522 12.615404 12.512361 48 H 9.895629 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712839 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218716 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803276 1.404065 8.287753 28 C 10.113046 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312706 30 C 10.389895 5.209895 12.190081 2.806824 10.223382 31 C 11.663677 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777075 6.106432 4.772430 3.893303 34 H 2.650051 4.435212 5.188767 6.037582 4.135317 35 H 6.311293 4.899356 5.688813 4.866764 6.504447 36 H 5.949565 5.809697 4.298594 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680928 3.226358 39 H 4.611130 7.203523 3.373346 7.386072 4.187606 40 H 4.581814 8.530247 2.162902 10.014640 5.867471 41 H 5.565293 9.384210 2.144957 9.807371 5.254100 42 H 1.081383 6.873567 4.810222 8.374185 3.149090 43 H 7.545238 1.080708 9.798918 2.938022 8.440644 44 H 3.132581 8.506062 5.763955 8.849564 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925979 2.148186 7.686443 47 H 10.907906 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226347 3.410425 9.560129 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236948 6.895099 6.474611 7.219553 34 H 6.980628 6.633671 8.245472 7.953393 8.685365 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527719 5.374633 7.590559 6.620331 7.638498 38 H 6.927983 5.495884 7.831754 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161096 10.312260 12.409100 11.648397 12.641515 41 H 11.164506 9.507715 12.112985 10.597559 11.862542 42 H 9.276511 8.867812 10.477181 10.116246 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545931 3.311439 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437473 41 H 13.013025 5.810847 6.567360 6.204317 5.485128 42 H 12.187016 4.674181 3.656003 2.544585 6.692941 43 H 6.607763 5.156996 4.584942 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822039 6.887346 6.744360 46 H 4.593724 5.575011 4.866903 6.222509 3.671442 47 H 2.674471 8.946558 7.720716 9.031955 8.214240 48 H 2.673212 8.048979 7.046034 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944866 6.183328 5.997489 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157313 6.977075 4.550391 5.269130 4.181267 43 H 6.856009 5.696110 6.559568 8.254975 9.369631 44 H 7.140045 8.291946 3.748266 4.555939 6.652982 45 H 8.034730 6.818873 7.355846 9.205080 11.167742 46 H 5.409717 4.672022 4.714834 6.089720 9.581676 47 H 9.745073 8.545817 8.813011 10.686412 13.296513 48 H 7.740584 6.970199 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465122 4.165545 9.284430 0.000000 45 H 11.571693 9.171288 2.215356 10.154925 0.000000 46 H 8.520425 8.398580 4.799545 8.139921 4.297837 47 H 13.147963 11.231706 4.669500 11.549596 2.454409 48 H 10.575673 10.629216 6.335630 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978593173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2454 881. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004145 -0.000001994 2 9 -0.000000209 -0.000003012 -0.000001998 3 9 0.000000211 0.000001953 -0.000002446 4 8 0.000000109 0.000001833 0.000000720 5 7 -0.000000195 -0.000001466 0.000002906 6 7 0.000000115 -0.000000225 -0.000001240 7 7 -0.000000292 0.000000159 0.000004484 8 7 -0.000000500 -0.000001491 0.000005052 9 7 0.000000136 0.000003305 0.000002449 10 6 -0.000000048 0.000000052 -0.000000286 11 6 0.000000008 -0.000000477 -0.000002395 12 6 -0.000000235 -0.000001817 0.000001322 13 6 0.000000050 0.000000543 -0.000000995 14 6 0.000000281 0.000001480 -0.000003800 15 6 -0.000000021 -0.000001378 -0.000001835 16 6 0.000000109 -0.000000953 -0.000001759 17 6 0.000000299 0.000002599 -0.000000487 18 6 -0.000000135 -0.000001526 -0.000000849 19 6 0.000000000 -0.000000587 -0.000002202 20 6 0.000000418 0.000003141 -0.000001107 21 6 -0.000000254 -0.000002754 0.000003534 22 6 -0.000000283 -0.000003660 -0.000001260 23 6 0.000000221 0.000001531 -0.000001979 24 6 -0.000000057 -0.000000515 -0.000000114 25 6 -0.000000030 -0.000000030 0.000005458 26 6 -0.000000210 -0.000001745 0.000000228 27 6 0.000000079 0.000001717 0.000000192 28 6 -0.000000152 -0.000000797 0.000001076 29 6 0.000000098 0.000002718 0.000000667 30 6 -0.000000014 0.000001457 0.000001276 31 6 0.000000516 0.000002550 0.000001688 32 1 -0.000000029 -0.000001749 -0.000003188 33 1 -0.000000272 -0.000001991 0.000001977 34 1 -0.000000323 -0.000003402 0.000000524 35 1 0.000000370 0.000002740 -0.000002988 36 1 0.000000366 0.000002104 -0.000004197 37 1 0.000000312 0.000001052 -0.000005291 38 1 0.000000105 0.000001903 0.000002153 39 1 0.000000315 0.000003827 0.000000082 40 1 -0.000000074 -0.000001822 -0.000002875 41 1 0.000000464 0.000004721 -0.000000859 42 1 -0.000000519 -0.000004066 0.000002684 43 1 -0.000000443 -0.000004981 -0.000001079 44 1 -0.000000179 0.000001244 0.000006767 45 1 -0.000000305 -0.000003448 0.000000024 46 1 0.000000258 0.000002668 -0.000000199 47 1 -0.000000180 -0.000001707 0.000001210 48 1 0.000000396 0.000004446 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002028 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 0.000000036 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 8.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.62724917D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.069780D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030652 2.790691 -0.215343 8 7 0 -3.938274 3.410147 0.846286 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399940 2.371778 1.469665 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660590 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138316 -0.426535 1.262540 27 6 0 4.131930 -0.414769 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755025 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343170 -3.381837 -0.694656 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186500 -3.168901 42 1 0 -3.783539 1.870530 2.347726 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189161 4.403555 -0.905314 45 1 0 5.064207 -0.543965 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242962 -0.014509 1.340709 48 1 0 5.450961 0.006074 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419447 6.053756 2.984335 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859920 1.361114 8 N 6.986643 4.557248 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431504 5.731849 4.208838 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174827 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162214 11.110557 5.013047 7.061837 28 C 6.062721 10.024850 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182440 11.784238 14.765685 8.563775 10.369621 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960948 6.900119 2.520075 5.199011 36 H 4.846372 3.915286 5.432173 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559298 6.329190 0.973979 2.528329 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953924 2.578818 2.611443 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766017 5.401297 42 H 5.637911 2.992527 5.760323 4.855219 2.130686 43 H 2.443901 6.818626 11.098985 6.059853 6.589620 44 H 7.884497 6.060817 6.605063 4.668829 3.130901 45 H 4.405046 8.662619 12.625255 6.917916 7.887941 46 H 4.927941 7.580336 10.212280 4.181628 6.528693 47 H 6.755973 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038428 12.483573 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150999 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994162 2.566539 17 C 5.484105 3.630466 4.466750 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938165 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983331 9.106196 4.835969 5.722200 28 C 4.879075 8.940558 10.899048 3.515385 7.935303 29 C 4.221949 8.043982 10.216556 3.514523 7.022651 30 C 5.079089 8.969869 11.069534 2.592847 8.037530 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848404 2.036546 4.123306 9.901454 1.933710 39 H 5.242443 3.559117 4.831462 11.546912 2.716139 40 H 7.614854 5.836198 5.196410 15.126032 4.720002 41 H 7.550355 5.200614 5.515591 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245135 9.945262 5.638850 7.038427 46 H 2.461048 6.383041 8.545061 5.654549 5.008135 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795742 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621536 5.718177 3.426277 5.354412 7.007204 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547613 6.332909 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866072 48 H 7.060872 7.837437 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127123 6.924966 4.114126 4.741284 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128240 7.414608 5.156640 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483034 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759309 10.793021 10.149143 30 C 10.524805 9.993368 4.270600 11.838381 11.359643 31 C 11.873928 11.218381 5.693945 13.172071 12.572913 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952237 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777441 4.084469 5.554296 4.932954 36 H 3.347812 2.966996 5.334127 4.131390 3.813414 37 H 4.555318 4.597672 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934915 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620577 7.161968 3.951118 5.121114 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657882 8.147883 5.913411 5.173086 45 H 9.206927 9.459389 2.733616 10.582658 10.810459 46 H 7.470061 6.706899 2.674743 8.704364 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895630 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241949 0.000000 26 C 8.987507 3.009875 11.079727 1.404596 9.261155 27 C 8.382425 3.777856 9.803275 1.404065 8.287755 28 C 10.113045 4.392573 12.197016 2.426398 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312709 30 C 10.389896 5.209895 12.190080 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230181 11.362727 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435212 5.188768 6.037582 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529825 38 H 3.739956 5.586808 5.063451 5.680928 3.226359 39 H 4.611133 7.203521 3.373346 7.386070 4.187610 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565297 9.384209 2.144957 9.807369 5.254104 42 H 1.081383 6.873566 4.810226 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849564 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925978 2.148186 7.686448 47 H 10.907904 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226346 3.410425 9.560134 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236950 6.895099 6.474613 7.219554 34 H 6.980627 6.633673 8.245472 7.953394 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495886 7.831754 6.592445 7.692280 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477180 10.116249 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764437 10.700655 9.687610 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561921 3.493684 3.465308 39 H 10.550900 4.311897 4.500805 4.652688 3.455693 40 H 14.000617 4.536961 6.138541 4.707790 6.437473 41 H 13.013023 5.810846 6.567360 6.204318 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681363 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829743 5.822036 6.887345 6.744361 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720715 9.031955 8.214240 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649122 2.380488 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480568 6.246509 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550392 5.269133 4.181268 43 H 6.856009 5.696110 6.559568 8.254974 9.369632 44 H 7.140047 8.291947 3.748267 4.555943 6.652982 45 H 8.034731 6.818875 7.355844 9.205077 11.167743 46 H 5.409716 4.672019 4.714838 6.089719 9.581677 47 H 9.745074 8.545818 8.813009 10.686410 13.296514 48 H 7.740582 6.970196 6.780479 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465127 4.165545 9.284429 0.000000 45 H 11.571691 9.171285 2.215357 10.154921 0.000000 46 H 8.520424 8.398583 4.799545 8.139926 4.297837 47 H 13.147960 11.231704 4.669500 11.549594 2.454409 48 H 10.575671 10.629219 6.335631 9.837462 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977568559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1297 814. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000004132 -0.000002039 2 9 -0.000000187 -0.000003030 -0.000002006 3 9 0.000000272 0.000001963 -0.000002426 4 8 0.000000136 0.000001873 0.000000705 5 7 -0.000000222 -0.000001556 0.000002960 6 7 0.000000018 -0.000000248 -0.000001225 7 7 -0.000000182 0.000000197 0.000004374 8 7 -0.000000398 -0.000001612 0.000005066 9 7 0.000000239 0.000003313 0.000002398 10 6 0.000000004 0.000000046 -0.000000282 11 6 0.000000036 -0.000000491 -0.000002350 12 6 -0.000000238 -0.000001880 0.000001299 13 6 0.000000071 0.000000572 -0.000000900 14 6 0.000000284 0.000001468 -0.000003803 15 6 -0.000000053 -0.000001379 -0.000001850 16 6 0.000000010 -0.000000961 -0.000001732 17 6 0.000000252 0.000002609 -0.000000571 18 6 -0.000000134 -0.000001515 -0.000000846 19 6 0.000000020 -0.000000573 -0.000002229 20 6 0.000000352 0.000003121 -0.000001093 21 6 -0.000000390 -0.000002630 0.000003536 22 6 -0.000000278 -0.000003674 -0.000001212 23 6 0.000000217 0.000001519 -0.000001965 24 6 -0.000000015 -0.000000505 -0.000000137 25 6 -0.000000143 -0.000000002 0.000005525 26 6 -0.000000111 -0.000001713 0.000000231 27 6 0.000000181 0.000001734 0.000000075 28 6 -0.000000099 -0.000000748 0.000000805 29 6 0.000000324 0.000002726 0.000000837 30 6 0.000000144 0.000001485 0.000001166 31 6 -0.000000070 0.000002443 0.000001957 32 1 -0.000000034 -0.000001746 -0.000003189 33 1 -0.000000257 -0.000001981 0.000001963 34 1 -0.000000330 -0.000003390 0.000000519 35 1 0.000000370 0.000002742 -0.000002986 36 1 0.000000363 0.000002100 -0.000004200 37 1 0.000000307 0.000001063 -0.000005290 38 1 0.000000101 0.000001911 0.000002172 39 1 0.000000342 0.000003840 0.000000060 40 1 -0.000000054 -0.000001814 -0.000002891 41 1 0.000000461 0.000004722 -0.000000867 42 1 -0.000000481 -0.000004028 0.000002629 43 1 -0.000000407 -0.000004981 -0.000001060 44 1 -0.000000166 0.000001211 0.000006784 45 1 -0.000000327 -0.000003465 0.000000061 46 1 0.000000243 0.000002677 -0.000000191 47 1 -0.000000230 -0.000001726 0.000001210 48 1 0.000000354 0.000004442 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000021 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 Trust test= 0.00D+00 RLast= 6.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.69916967D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 -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=-2.085820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521397 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215345 8 7 0 -3.938274 3.410148 0.846283 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829452 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707302 29 6 0 5.358910 -0.115972 -1.500378 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242964 -0.014515 1.340709 48 1 0 5.450960 0.006080 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805593 4.562099 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131279 5.174389 6.776325 25 C 6.931905 5.057955 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013046 7.061835 28 C 6.062721 10.024849 13.530479 7.443851 8.885621 29 C 6.297772 9.529275 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784237 14.765686 8.563775 10.369620 32 H 2.792864 2.384937 6.102382 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199011 36 H 4.846371 3.915284 5.432174 3.124238 5.125778 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611443 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992531 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589621 44 H 7.884498 6.060819 6.605063 4.668827 3.130901 45 H 4.405046 8.662619 12.625256 6.917918 7.887945 46 H 4.927942 7.580335 10.212280 4.181626 6.528689 47 H 6.755972 10.860322 14.509674 8.450717 9.721871 48 H 7.127422 10.038426 12.483573 6.420990 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139090 4.254087 12.994161 2.566539 17 C 5.484106 3.630465 4.466747 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602808 4.891211 13.600065 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837453 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831459 11.546913 2.716139 40 H 7.614853 5.836200 5.196411 15.126032 4.720002 41 H 7.550356 5.200613 5.515587 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245138 9.945266 5.638850 7.038428 46 H 2.461048 6.383036 8.545057 5.654549 5.008134 47 H 5.844814 9.812768 11.704394 3.497487 8.886343 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180392 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866072 48 H 7.060873 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803101 3.759310 10.793021 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554295 4.932955 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951118 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448551 4.657880 8.147882 5.913412 5.173084 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131791 4.647522 12.615404 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382423 3.777856 9.803276 1.404065 8.287752 28 C 10.113046 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312706 30 C 10.389896 5.209895 12.190081 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386072 4.187607 40 H 4.581816 8.530248 2.162902 10.014640 5.867473 41 H 5.565295 9.384210 2.144957 9.807371 5.254101 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925978 2.148186 7.686443 47 H 10.907907 5.048940 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226346 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474612 7.219554 34 H 6.980629 6.633672 8.245473 7.953394 8.685366 35 H 6.244793 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927983 5.495884 7.831754 6.592443 7.692279 39 H 8.742113 7.057004 9.650030 8.146786 9.392433 40 H 11.161096 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507714 12.112985 10.597558 11.862541 42 H 9.276512 8.867813 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764434 10.700656 9.687606 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013024 5.810847 6.567360 6.204317 5.485127 42 H 12.187017 4.674181 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822040 6.887348 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671441 47 H 2.674471 8.946558 7.720717 9.031957 8.214240 48 H 2.673212 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944865 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555940 6.652983 45 H 8.034730 6.818873 7.355846 9.205080 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581676 47 H 9.745073 8.545816 8.813011 10.686412 13.296514 48 H 7.740584 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171289 2.215357 10.154925 0.000000 46 H 8.520424 8.398581 4.799545 8.139920 4.297837 47 H 13.147962 11.231707 4.669500 11.549596 2.454409 48 H 10.575672 10.629216 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977934101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000004138 -0.000002071 2 9 -0.000000212 -0.000002995 -0.000002065 3 9 0.000000300 0.000001969 -0.000002432 4 8 0.000000131 0.000001807 0.000000683 5 7 -0.000000355 -0.000001538 0.000003116 6 7 0.000000008 -0.000000248 -0.000001238 7 7 -0.000000161 0.000000090 0.000004463 8 7 -0.000000383 -0.000001634 0.000005109 9 7 0.000000284 0.000003338 0.000002376 10 6 0.000000037 0.000000047 -0.000000250 11 6 0.000000068 -0.000000486 -0.000002341 12 6 -0.000000250 -0.000001808 0.000001317 13 6 0.000000096 0.000000521 -0.000000823 14 6 0.000000294 0.000001478 -0.000003791 15 6 -0.000000086 -0.000001383 -0.000001824 16 6 -0.000000084 -0.000001012 -0.000001696 17 6 0.000000293 0.000002624 -0.000000596 18 6 -0.000000061 -0.000001509 -0.000000841 19 6 0.000000086 -0.000000544 -0.000002288 20 6 0.000000261 0.000003109 -0.000001117 21 6 -0.000000211 -0.000002703 0.000003431 22 6 -0.000000306 -0.000003673 -0.000001211 23 6 0.000000209 0.000001496 -0.000001853 24 6 -0.000000058 -0.000000505 -0.000000225 25 6 -0.000000237 0.000000142 0.000005450 26 6 -0.000000166 -0.000001733 0.000000279 27 6 0.000000206 0.000001740 0.000000104 28 6 -0.000000063 -0.000000739 0.000000778 29 6 0.000000292 0.000002723 0.000000880 30 6 0.000000199 0.000001516 0.000001076 31 6 -0.000000146 0.000002396 0.000002001 32 1 -0.000000025 -0.000001738 -0.000003206 33 1 -0.000000266 -0.000001993 0.000001969 34 1 -0.000000321 -0.000003380 0.000000491 35 1 0.000000371 0.000002741 -0.000002993 36 1 0.000000351 0.000002100 -0.000004206 37 1 0.000000307 0.000001060 -0.000005296 38 1 0.000000089 0.000001928 0.000002152 39 1 0.000000372 0.000003853 0.000000035 40 1 -0.000000039 -0.000001806 -0.000002908 41 1 0.000000470 0.000004727 -0.000000878 42 1 -0.000000471 -0.000004018 0.000002592 43 1 -0.000000409 -0.000004979 -0.000001058 44 1 -0.000000167 0.000001236 0.000006763 45 1 -0.000000322 -0.000003459 0.000000069 46 1 0.000000249 0.000002670 -0.000000181 47 1 -0.000000225 -0.000001723 0.000001236 48 1 0.000000348 0.000004434 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000028 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 Trust test= 0.00D+00 RLast= 6.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.70618349D-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= 1.36981510D-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 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13273 0.00000 0.00000 -0.00000 -0.00000 3.13273 D87 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13433 -0.00000 0.00000 -0.00001 -0.00001 3.13433 D90 -0.00766 -0.00000 0.00000 -0.00001 -0.00001 -0.00767 D91 -0.01180 -0.00000 0.00000 -0.00001 -0.00001 -0.01180 D92 3.12939 -0.00000 0.00000 -0.00001 -0.00001 3.12939 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 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=-4.166809D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590359 2 9 0 -3.561559 -1.046821 1.719228 3 9 0 -6.947959 -0.992623 -1.521400 4 8 0 -0.807809 0.398153 -1.194912 5 7 0 -2.256767 1.996808 0.866903 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030653 2.790691 -0.215341 8 7 0 -3.938275 3.410146 0.846288 9 7 0 8.794285 0.587410 -1.735572 10 6 0 -1.523848 -0.145812 -0.105966 11 6 0 -0.842235 -1.501016 0.250457 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970514 15 6 0 0.517353 -1.309153 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690200 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766100 -0.362168 -2.155100 21 6 0 -3.399941 2.371777 1.469666 22 6 0 2.418164 -1.093335 2.365033 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998431 -0.576513 0.455659 25 6 0 -3.068447 3.618055 -0.172504 26 6 0 5.138316 -0.426531 1.262540 27 6 0 4.131931 -0.414772 -0.932656 28 6 0 6.369650 -0.127736 0.707302 29 6 0 5.358912 -0.115980 -1.500380 30 6 0 6.490982 0.030036 -0.683440 31 6 0 7.755490 0.336297 -1.260646 32 1 0 -1.480910 -1.969989 1.007473 33 1 0 -0.388116 1.150033 1.199536 34 1 0 -1.755025 0.369029 2.022855 35 1 0 -0.120090 -1.965629 -1.733755 36 1 0 -1.752158 -2.572908 -1.399521 37 1 0 -0.343169 -3.381836 -0.694657 38 1 0 -1.067679 1.334297 -1.263730 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872873 41 1 0 -5.106235 -0.186500 -3.168902 42 1 0 -3.783540 1.870528 2.347727 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189163 4.403556 -0.905311 45 1 0 5.064206 -0.543959 2.339123 46 1 0 3.253684 -0.528107 -1.558718 47 1 0 7.242961 -0.014504 1.340709 48 1 0 5.450963 0.006067 -2.574482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899465 3.419446 6.053756 2.984335 0.000000 6 N 2.573566 5.382401 8.719630 3.123602 4.944876 7 N 5.805592 4.562097 6.340280 2.859920 1.361114 8 N 6.986642 4.557246 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619166 11.440500 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123828 6.377915 2.386864 3.823046 12 C 3.503009 2.910068 6.372412 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372198 2.818296 5.004316 15 C 1.755707 4.177090 7.841718 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755159 3.620380 18 C 2.543067 6.291453 9.970651 4.342719 5.732535 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581923 21 C 5.764466 3.431503 5.731849 4.208838 1.345649 22 C 1.710372 6.014674 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174389 6.776326 25 C 6.931904 5.057952 6.174827 4.064919 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792070 27 C 4.985240 8.162215 11.110558 5.013049 7.061840 28 C 6.062721 10.024850 13.530478 7.443849 8.885619 29 C 6.297772 9.529277 12.338071 6.195651 8.250240 30 C 6.763725 10.391632 13.503820 7.325945 9.099169 31 C 8.182439 11.784238 14.765685 8.563775 10.369622 32 H 2.792864 2.384939 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058551 35 H 4.442484 4.960948 6.900118 2.520074 5.199011 36 H 4.846372 3.915286 5.432173 3.124238 5.125779 37 H 3.965028 4.651577 7.072135 3.841154 5.918626 38 H 5.097770 4.559298 6.329190 0.973979 2.528329 39 H 6.397133 4.495186 4.500342 2.338638 3.879277 40 H 6.953925 2.578818 2.611443 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766017 5.401298 42 H 5.637910 2.992526 5.760323 4.855218 2.130685 43 H 2.443901 6.818627 11.098985 6.059852 6.589620 44 H 7.884497 6.060816 6.605063 4.668829 3.130901 45 H 4.405046 8.662619 12.625254 6.917915 7.887939 46 H 4.927941 7.580338 10.212281 4.181631 6.528698 47 H 6.755972 10.860323 14.509673 8.450714 9.721868 48 H 7.127422 10.038429 12.483574 6.420995 8.672674 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.151001 13.294808 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976526 5.407414 6.876423 10.042898 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139089 4.254085 12.994162 2.566539 17 C 5.484105 3.630467 4.466750 12.256804 2.548544 18 C 1.377974 6.117377 7.906021 6.863425 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819286 4.602809 4.891214 13.600064 3.841609 21 C 6.177041 2.211264 1.325373 12.734075 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979764 14.531224 4.325179 24 C 2.452685 6.938166 8.890295 5.399669 5.567448 25 C 6.593931 1.327924 1.355642 12.343111 4.069018 26 C 3.742656 7.995547 9.862954 4.835583 6.807058 27 C 2.837453 6.983335 9.106200 4.835968 5.722201 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043986 10.216560 3.514522 7.022653 30 C 5.079089 8.969871 11.069536 2.592846 8.037530 31 C 6.469239 10.143240 12.273218 1.169490 9.363324 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656495 2.161814 34 H 4.066576 3.309069 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080545 9.272761 2.816375 36 H 4.023631 5.499821 6.754236 11.014899 2.759747 37 H 3.183570 6.416965 7.837750 10.016561 3.494626 38 H 3.848404 2.036546 4.123306 9.901454 1.933710 39 H 5.242443 3.559118 4.831463 11.546912 2.716139 40 H 7.614854 5.836198 5.196409 15.126032 4.720002 41 H 7.550355 5.200615 5.515591 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286135 3.897749 43 H 3.361928 7.264603 8.658297 7.724210 5.755656 44 H 7.321727 2.102269 2.148518 12.603782 4.910089 45 H 4.100910 8.245132 9.945259 5.638849 7.038426 46 H 2.461048 6.383048 8.545067 5.654548 5.008138 47 H 5.844814 9.812764 11.704390 3.497487 8.886341 48 H 4.853834 8.324316 10.556856 3.495645 7.400312 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527055 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561665 3.647759 1.396625 3.591183 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805390 2.441105 4.652800 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641407 7.049971 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045795 7.131985 5.283652 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325674 8.410758 6.556568 5.515998 30 C 7.549329 8.154406 9.488154 7.656206 6.312976 31 C 8.920764 9.492365 10.793643 8.952377 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894044 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743978 3.893886 2.131671 3.593999 4.909473 40 H 5.173023 5.056530 3.427958 5.629171 6.493660 41 H 5.621536 5.718177 3.426278 5.354411 7.007204 42 H 4.941369 2.866120 3.708869 6.203378 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458161 4.456020 4.813040 7.234650 7.034381 45 H 6.337550 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547617 6.332911 4.472195 3.733362 47 H 8.292694 8.715594 10.397207 8.667878 6.866072 48 H 7.060872 7.837440 8.700671 6.854966 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127124 6.924966 4.114126 4.741284 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287645 9.147623 25 C 4.567216 4.128241 7.414608 5.156639 4.759715 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196529 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523873 8.803102 3.759309 10.793022 10.149144 30 C 10.524805 9.993369 4.270600 11.838381 11.359643 31 C 11.873928 11.218381 5.693944 13.172070 12.572912 32 H 2.772136 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699606 5.457699 5.719011 34 H 2.952237 4.199342 4.726884 4.237148 5.201589 35 H 4.537993 3.777440 4.084469 5.554295 4.932953 36 H 3.347812 2.966996 5.334127 4.131389 3.813413 37 H 4.555318 4.597672 4.284892 5.519712 5.551001 38 H 3.973710 2.853334 4.934915 5.020710 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620577 7.161969 3.951117 5.121114 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657883 8.147884 5.913411 5.173087 45 H 9.206926 9.459388 2.733616 10.582658 10.810458 46 H 7.470063 6.706901 2.674743 8.704365 8.043640 47 H 11.248065 11.131789 4.647522 12.615403 12.512358 48 H 9.895631 8.926789 4.628929 11.105513 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241950 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261155 27 C 8.382428 3.777856 9.803276 1.404065 8.287760 28 C 10.113044 4.392573 12.197016 2.426397 10.192285 29 C 9.577453 4.954255 11.044867 2.426744 9.312713 30 C 10.389898 5.209895 12.190080 2.806824 10.223385 31 C 11.663680 6.608817 13.463969 4.230180 11.362729 32 H 4.769407 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893302 34 H 2.650050 4.435211 5.188769 6.037583 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504448 36 H 5.949566 5.809698 4.298592 6.363690 6.447186 37 H 6.865291 4.714223 5.933425 5.295522 7.529825 38 H 3.739956 5.586808 5.063451 5.680929 3.226360 39 H 4.611134 7.203521 3.373346 7.386070 4.187611 40 H 4.581814 8.530249 2.162902 10.014641 5.867470 41 H 5.565298 9.384209 2.144957 9.807369 5.254105 42 H 1.081383 6.873566 4.810225 8.374186 3.149091 43 H 7.545236 1.080707 9.798918 2.938023 8.440643 44 H 3.132582 8.506061 5.763957 8.849566 1.081013 45 H 8.994402 2.702597 11.292862 2.164341 9.474739 46 H 7.864551 4.051346 8.925980 2.148186 7.686455 47 H 10.907903 5.048940 13.172286 3.409714 11.036777 48 H 10.014500 5.899607 11.226347 3.410425 9.560141 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236953 6.895098 6.474616 7.219555 34 H 6.980627 6.633675 8.245471 7.953396 8.685366 35 H 6.244793 4.596368 7.173098 5.787497 6.985135 36 H 7.692343 6.284745 8.739641 7.524226 8.673952 37 H 6.527720 5.374628 7.590559 6.620327 7.638496 38 H 6.927982 5.495889 7.831753 6.592448 7.692281 39 H 8.742110 7.057005 9.650027 8.146787 9.392432 40 H 11.161097 10.312261 12.409101 11.648398 12.641516 41 H 11.164503 9.507714 12.112982 10.597558 11.862540 42 H 9.276509 8.867817 10.477180 10.116252 10.869277 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764442 10.700655 9.687615 10.624599 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545934 3.311439 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218726 3.060422 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929342 2.486968 4.912008 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493685 3.465308 39 H 10.550900 4.311897 4.500805 4.652688 3.455692 40 H 14.000617 4.536961 6.138541 4.707790 6.437473 41 H 13.013022 5.810846 6.567361 6.204318 5.485125 42 H 12.187019 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190086 5.964492 44 H 11.681365 6.870149 4.781387 5.187322 7.118430 45 H 4.579978 6.829744 5.822034 6.887343 6.744361 46 H 4.593724 5.575010 4.866911 6.222514 3.671438 47 H 2.674471 8.946558 7.720713 9.031953 8.214240 48 H 2.673212 8.048978 7.046042 8.555320 5.969174 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119271 4.649121 2.380488 0.000000 40 H 4.944865 6.183329 5.997488 4.953117 0.000000 41 H 4.480568 6.246508 4.717250 2.499215 4.300357 42 H 6.157312 6.977075 4.550392 5.269134 4.181267 43 H 6.856009 5.696110 6.559568 8.254973 9.369632 44 H 7.140047 8.291947 3.748267 4.555945 6.652981 45 H 8.034732 6.818876 7.355842 9.205076 11.167743 46 H 5.409714 4.672015 4.714843 6.089721 9.581678 47 H 9.745074 8.545819 8.813008 10.686409 13.296513 48 H 7.740581 6.970193 6.780483 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465128 4.165545 9.284429 0.000000 45 H 11.571689 9.171283 2.215357 10.154918 0.000000 46 H 8.520425 8.398588 4.799545 8.139933 4.297837 47 H 13.147959 11.231703 4.669500 11.549592 2.454409 48 H 10.575672 10.629223 6.335630 9.837470 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977742846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3479. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2097 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3127 607. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000004136 -0.000001987 2 9 -0.000000173 -0.000003050 -0.000001937 3 9 0.000000229 0.000001954 -0.000002430 4 8 0.000000144 0.000001861 0.000000724 5 7 -0.000000085 -0.000001580 0.000002885 6 7 0.000000050 -0.000000241 -0.000001216 7 7 -0.000000208 0.000000336 0.000004240 8 7 -0.000000324 -0.000001602 0.000004995 9 7 0.000000112 0.000003279 0.000002460 10 6 -0.000000024 0.000000032 -0.000000311 11 6 0.000000024 -0.000000490 -0.000002366 12 6 -0.000000187 -0.000001957 0.000001284 13 6 0.000000062 0.000000606 -0.000001004 14 6 0.000000273 0.000001473 -0.000003812 15 6 0.000000017 -0.000001356 -0.000001879 16 6 0.000000104 -0.000000927 -0.000001758 17 6 0.000000215 0.000002594 -0.000000555 18 6 -0.000000192 -0.000001518 -0.000000882 19 6 -0.000000051 -0.000000602 -0.000002181 20 6 0.000000459 0.000003141 -0.000001069 21 6 -0.000000619 -0.000002508 0.000003601 22 6 -0.000000264 -0.000003670 -0.000001222 23 6 0.000000226 0.000001549 -0.000002071 24 6 -0.000000017 -0.000000516 -0.000000035 25 6 -0.000000126 -0.000000115 0.000005627 26 6 -0.000000117 -0.000001714 0.000000238 27 6 0.000000052 0.000001706 0.000000087 28 6 -0.000000185 -0.000000789 0.000001027 29 6 0.000000181 0.000002715 0.000000683 30 6 0.000000019 0.000001445 0.000001316 31 6 0.000000483 0.000002583 0.000001693 32 1 -0.000000043 -0.000001749 -0.000003180 33 1 -0.000000246 -0.000001963 0.000001969 34 1 -0.000000347 -0.000003406 0.000000555 35 1 0.000000368 0.000002740 -0.000002980 36 1 0.000000372 0.000002101 -0.000004197 37 1 0.000000309 0.000001060 -0.000005287 38 1 0.000000097 0.000001924 0.000002183 39 1 0.000000309 0.000003824 0.000000097 40 1 -0.000000075 -0.000001826 -0.000002865 41 1 0.000000459 0.000004717 -0.000000846 42 1 -0.000000496 -0.000004070 0.000002693 43 1 -0.000000414 -0.000004983 -0.000001064 44 1 -0.000000153 0.000001183 0.000006801 45 1 -0.000000328 -0.000003464 0.000000026 46 1 0.000000240 0.000002677 -0.000000197 47 1 -0.000000200 -0.000001720 0.000001206 48 1 0.000000374 0.000004452 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006801 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000040 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.30708977D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 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0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.588030D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992623 -1.521397 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271886 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188476 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068444 3.618054 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414764 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358909 -0.115971 -1.500378 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755027 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718109 0.171289 -2.524767 40 1 0 -5.976005 -1.369983 0.872875 41 1 0 -5.106237 -0.186498 -3.168900 42 1 0 -3.783539 1.870533 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403554 -0.905318 45 1 0 5.064209 -0.543973 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242964 -0.014516 1.340708 48 1 0 5.450959 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123602 4.944875 7 N 5.805592 4.562101 6.340281 2.859918 1.361114 8 N 6.986644 4.557253 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123825 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116255 6.372199 2.818297 5.004316 15 C 1.755707 4.177087 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143443 4.581921 21 C 5.764468 3.431509 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131278 5.174388 6.776325 25 C 6.931904 5.057957 6.174827 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486571 7.792073 27 C 4.985240 8.162212 11.110557 5.013045 7.061834 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529274 12.338071 6.195647 8.250233 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784236 14.765685 8.563774 10.369619 32 H 2.792864 2.384936 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417951 2.544572 2.078348 34 H 3.160366 2.315251 6.432913 3.354413 2.058552 35 H 4.442484 4.960945 6.900119 2.520075 5.199011 36 H 4.846372 3.915283 5.432174 3.124238 5.125778 37 H 3.965028 4.651573 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637913 2.992533 5.760323 4.855218 2.130686 43 H 2.443901 6.818625 11.098986 6.059853 6.589621 44 H 7.884497 6.060821 6.605064 4.668827 3.130900 45 H 4.405046 8.662619 12.625256 6.917918 7.887945 46 H 4.927942 7.580334 10.212279 4.181624 6.528687 47 H 6.755972 10.860322 14.509674 8.450716 9.721871 48 H 7.127422 10.038425 12.483573 6.420989 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254088 12.994161 2.566538 17 C 5.484106 3.630464 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696940 14.280697 3.858752 20 C 6.819287 4.602807 4.891211 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979763 14.531224 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983326 9.106191 4.835969 5.722198 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043977 10.216551 3.514522 7.022650 30 C 5.079089 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924193 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848402 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831458 11.546913 2.716139 40 H 7.614853 5.836201 5.196413 15.126031 4.720002 41 H 7.550356 5.200612 5.515586 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245138 9.945267 5.638850 7.038429 46 H 2.461048 6.383034 8.545055 5.654549 5.008133 47 H 5.844814 9.812767 11.704394 3.497487 8.886343 48 H 4.853834 8.324304 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074135 2.795741 5.164347 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547609 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667876 6.866072 48 H 7.060872 7.837434 8.700668 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127121 6.924966 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128237 7.414607 5.156642 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218381 5.693945 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537992 3.777443 4.084468 5.554295 4.932956 36 H 3.347811 2.966999 5.334127 4.131389 3.813416 37 H 4.555317 4.597675 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934913 5.020712 4.165437 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308063 4.620575 7.161969 3.951119 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657880 8.147881 5.913413 5.173084 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470059 6.706898 2.674743 8.704362 8.043637 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382422 3.777856 9.803275 1.404065 8.287750 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577446 4.954255 11.044866 2.426744 9.312704 30 C 10.389895 5.209895 12.190080 2.806824 10.223381 31 C 11.663677 6.608817 13.463969 4.230180 11.362723 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106432 4.772430 3.893302 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586807 5.063452 5.680927 3.226357 39 H 4.611130 7.203522 3.373345 7.386072 4.187606 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565294 9.384210 2.144957 9.807370 5.254101 42 H 1.081383 6.873568 4.810225 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849562 1.081013 45 H 8.994409 2.702596 11.292864 2.164341 9.474746 46 H 7.864541 4.051346 8.925977 2.148186 7.686440 47 H 10.907907 5.048940 13.172288 3.409714 11.036780 48 H 10.014491 5.899607 11.226345 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474611 7.219554 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374633 7.590558 6.620331 7.638498 38 H 6.927983 5.495882 7.831754 6.592441 7.692278 39 H 8.742113 7.057004 9.650029 8.146786 9.392432 40 H 11.161097 10.312259 12.409101 11.648397 12.641515 41 H 11.164505 9.507713 12.112984 10.597558 11.862541 42 H 9.276512 8.867812 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764431 10.700655 9.687603 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204316 5.485128 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190089 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887349 6.744359 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674472 8.946557 7.720717 9.031958 8.214239 48 H 2.673213 8.048979 7.046035 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649125 2.380489 0.000000 40 H 4.944864 6.183327 5.997490 4.953117 0.000000 41 H 4.480571 6.246512 4.717251 2.499215 4.300358 42 H 6.157314 6.977077 4.550391 5.269131 4.181271 43 H 6.856009 5.696110 6.559567 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555938 6.652985 45 H 8.034730 6.818872 7.355846 9.205080 11.167743 46 H 5.409717 4.672022 4.714832 6.089718 9.581675 47 H 9.745073 8.545816 8.813010 10.686412 13.296514 48 H 7.740584 6.970199 6.780474 8.170890 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465123 4.165545 9.284429 0.000000 45 H 11.571693 9.171290 2.215356 10.154924 0.000000 46 H 8.520423 8.398580 4.799545 8.139917 4.297837 47 H 13.147962 11.231708 4.669500 11.549595 2.454409 48 H 10.575671 10.629215 6.335631 9.837454 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977883521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1642 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3063 372. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000004148 -0.000002002 2 9 -0.000000209 -0.000003023 -0.000001942 3 9 0.000000252 0.000001958 -0.000002428 4 8 0.000000114 0.000001798 0.000000702 5 7 -0.000000035 -0.000001554 0.000002897 6 7 0.000000076 -0.000000237 -0.000001201 7 7 -0.000000343 0.000000280 0.000004395 8 7 -0.000000358 -0.000001546 0.000004977 9 7 0.000000183 0.000003319 0.000002427 10 6 0.000000010 0.000000031 -0.000000275 11 6 0.000000017 -0.000000481 -0.000002382 12 6 -0.000000192 -0.000001925 0.000001334 13 6 0.000000109 0.000000574 -0.000000989 14 6 0.000000288 0.000001484 -0.000003792 15 6 -0.000000031 -0.000001369 -0.000001871 16 6 0.000000054 -0.000000966 -0.000001758 17 6 0.000000229 0.000002600 -0.000000555 18 6 -0.000000147 -0.000001531 -0.000000881 19 6 -0.000000044 -0.000000592 -0.000002206 20 6 0.000000399 0.000003126 -0.000001064 21 6 -0.000000529 -0.000002573 0.000003581 22 6 -0.000000281 -0.000003659 -0.000001241 23 6 0.000000252 0.000001549 -0.000002022 24 6 -0.000000018 -0.000000510 -0.000000087 25 6 -0.000000097 -0.000000063 0.000005554 26 6 -0.000000150 -0.000001729 0.000000199 27 6 0.000000116 0.000001726 0.000000150 28 6 -0.000000155 -0.000000778 0.000000954 29 6 0.000000203 0.000002729 0.000000718 30 6 0.000000064 0.000001473 0.000001269 31 6 0.000000250 0.000002483 0.000001800 32 1 -0.000000031 -0.000001749 -0.000003190 33 1 -0.000000258 -0.000001972 0.000001979 34 1 -0.000000346 -0.000003391 0.000000535 35 1 0.000000372 0.000002742 -0.000002992 36 1 0.000000355 0.000002102 -0.000004201 37 1 0.000000310 0.000001058 -0.000005293 38 1 0.000000088 0.000001931 0.000002158 39 1 0.000000339 0.000003838 0.000000068 40 1 -0.000000057 -0.000001817 -0.000002881 41 1 0.000000458 0.000004718 -0.000000852 42 1 -0.000000483 -0.000004087 0.000002667 43 1 -0.000000432 -0.000004980 -0.000001070 44 1 -0.000000169 0.000001214 0.000006790 45 1 -0.000000316 -0.000003452 0.000000036 46 1 0.000000255 0.000002670 -0.000000198 47 1 -0.000000202 -0.000001714 0.000001205 48 1 0.000000376 0.000004442 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000025 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.99452511D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 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 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.812480D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992622 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215344 8 7 0 -3.938273 3.410148 0.846284 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501018 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371779 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618055 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358909 -0.115973 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150031 1.199537 34 1 0 -1.755027 0.369030 2.022855 35 1 0 -0.120090 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171287 -2.524767 40 1 0 -5.976006 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189158 4.403555 -0.905316 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253681 -0.528098 -1.558716 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006078 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986644 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933415 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431507 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110556 5.013046 7.061835 28 C 6.062721 10.024850 13.530479 7.443850 8.885619 29 C 6.297772 9.529276 12.338070 6.195648 8.250234 30 C 6.763725 10.391631 13.503819 7.325944 9.099166 31 C 8.182439 11.784238 14.765685 8.563774 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520074 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637913 2.992530 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060819 6.605064 4.668828 3.130900 45 H 4.405046 8.662620 12.625256 6.917917 7.887943 46 H 4.927941 7.580336 10.212279 4.181626 6.528690 47 H 6.755972 10.860323 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483572 6.420990 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254088 12.994161 2.566539 17 C 5.484105 3.630466 4.466749 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696940 14.280698 3.858752 20 C 6.819286 4.602808 4.891213 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512920 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995547 9.862956 4.835584 6.807059 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945865 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924193 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831460 11.546911 2.716139 40 H 7.614854 5.836200 5.196412 15.126032 4.720003 41 H 7.550355 5.200613 5.515589 13.995636 4.713463 42 H 6.480331 3.238616 2.156082 13.286133 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038427 46 H 2.461048 6.383037 8.545058 5.654549 5.008134 47 H 5.844814 9.812765 11.704391 3.497487 8.886342 48 H 4.853834 8.324306 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354412 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547611 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837435 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741283 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567218 4.128239 7.414607 5.156641 4.759714 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620576 7.161969 3.951118 5.121113 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448551 4.657882 8.147881 5.913413 5.173085 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218719 8.241947 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261155 27 C 8.382423 3.777856 9.803275 1.404065 8.287752 28 C 10.113045 4.392573 12.197016 2.426397 10.192284 29 C 9.577448 4.954255 11.044866 2.426744 9.312705 30 C 10.389895 5.209895 12.190080 2.806824 10.223381 31 C 11.663678 6.608817 13.463969 4.230181 11.362723 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363691 6.447186 37 H 6.865292 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386070 4.187608 40 H 4.581816 8.530249 2.162902 10.014641 5.867473 41 H 5.565296 9.384209 2.144957 9.807369 5.254103 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440642 44 H 3.132581 8.506060 5.763957 8.849562 1.081013 45 H 8.994406 2.702597 11.292864 2.164341 9.474742 46 H 7.864544 4.051346 8.925977 2.148186 7.686444 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014493 5.899607 11.226345 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474612 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592442 7.692278 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507712 12.112983 10.597556 11.862540 42 H 9.276511 8.867813 10.477181 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764433 10.700653 9.687605 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561922 3.493684 3.465308 39 H 10.550899 4.311897 4.500805 4.652687 3.455694 40 H 14.000617 4.536961 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204316 5.485126 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681359 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671441 47 H 2.674472 8.946558 7.720715 9.031956 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652984 45 H 8.034731 6.818874 7.355844 9.205078 11.167744 46 H 5.409717 4.672020 4.714835 6.089718 9.581676 47 H 9.745073 8.545817 8.813008 10.686410 13.296514 48 H 7.740583 6.970197 6.780476 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465126 4.165545 9.284428 0.000000 45 H 11.571691 9.171288 2.215357 10.154921 0.000000 46 H 8.520422 8.398582 4.799545 8.139921 4.297837 47 H 13.147960 11.231706 4.669500 11.549592 2.454409 48 H 10.575670 10.629217 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977344525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3454 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000004130 -0.000002164 2 9 -0.000000212 -0.000002969 -0.000002227 3 9 0.000000314 0.000001978 -0.000002448 4 8 0.000000175 0.000001858 0.000000678 5 7 -0.000000775 -0.000001622 0.000003495 6 7 -0.000000162 -0.000000283 -0.000001224 7 7 0.000000190 -0.000000124 0.000004415 8 7 -0.000000277 -0.000001914 0.000005289 9 7 0.000000215 0.000003303 0.000002402 10 6 0.000000044 0.000000038 -0.000000231 11 6 0.000000137 -0.000000492 -0.000002257 12 6 -0.000000276 -0.000001748 0.000001267 13 6 0.000000037 0.000000475 -0.000000591 14 6 0.000000298 0.000001473 -0.000003783 15 6 -0.000000135 -0.000001389 -0.000001837 16 6 -0.000000228 -0.000001038 -0.000001681 17 6 0.000000394 0.000002649 -0.000000603 18 6 0.000000021 -0.000001484 -0.000000862 19 6 0.000000262 -0.000000493 -0.000002344 20 6 0.000000109 0.000003099 -0.000001204 21 6 0.000000008 -0.000002637 0.000003201 22 6 -0.000000314 -0.000003687 -0.000001129 23 6 0.000000180 0.000001426 -0.000001629 24 6 -0.000000077 -0.000000495 -0.000000348 25 6 -0.000000582 0.000000427 0.000005443 26 6 -0.000000193 -0.000001740 0.000000341 27 6 0.000000284 0.000001754 0.000000076 28 6 0.000000033 -0.000000709 0.000000703 29 6 0.000000300 0.000002708 0.000000960 30 6 0.000000057 0.000001481 0.000001030 31 6 -0.000000050 0.000002450 0.000001974 32 1 -0.000000013 -0.000001724 -0.000003232 33 1 -0.000000277 -0.000001998 0.000001955 34 1 -0.000000299 -0.000003346 0.000000426 35 1 0.000000364 0.000002732 -0.000002993 36 1 0.000000356 0.000002095 -0.000004210 37 1 0.000000302 0.000001065 -0.000005304 38 1 0.000000090 0.000001927 0.000002144 39 1 0.000000403 0.000003872 -0.000000011 40 1 -0.000000012 -0.000001793 -0.000002948 41 1 0.000000468 0.000004738 -0.000000922 42 1 -0.000000400 -0.000003927 0.000002450 43 1 -0.000000364 -0.000004978 -0.000001022 44 1 -0.000000141 0.000001256 0.000006715 45 1 -0.000000324 -0.000003474 0.000000111 46 1 0.000000255 0.000002679 -0.000000169 47 1 -0.000000205 -0.000001729 0.000001256 48 1 0.000000350 0.000004441 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000071 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 Trust test= 0.00D+00 RLast= 5.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.75591035D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 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0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 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D84 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13273 -0.00000 0.00000 0.00000 0.00000 3.13273 D87 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13433 0.00000 0.00000 0.00001 0.00001 3.13434 D90 -0.00767 0.00000 0.00000 0.00001 0.00001 -0.00766 D91 -0.01180 0.00000 0.00000 0.00001 0.00001 -0.01179 D92 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.840067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455994 2.590361 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947959 -0.992627 -1.521399 4 8 0 -0.807810 0.398152 -1.194912 5 7 0 -2.256769 1.996809 0.866900 6 7 0 1.600790 -1.023308 0.196127 7 7 0 -2.030655 2.790691 -0.215346 8 7 0 -3.938277 3.410148 0.846283 9 7 0 8.794285 0.587409 -1.735574 10 6 0 -1.523848 -0.145812 -0.105966 11 6 0 -0.842235 -1.501015 0.250460 12 6 0 -1.428046 0.829454 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410790 -0.970510 15 6 0 0.517353 -1.309151 0.857987 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163295 -1.786867 18 6 0 2.690200 -0.895047 1.030123 19 6 0 -5.271886 -1.034819 0.121718 20 6 0 -4.766100 -0.362170 -2.155100 21 6 0 -3.399942 2.371780 1.469663 22 6 0 2.418165 -1.093333 2.365035 23 6 0 -5.660590 -0.795972 -1.188478 24 6 0 3.998431 -0.576512 0.455660 25 6 0 -3.068449 3.618054 -0.172510 26 6 0 5.138320 -0.426546 1.262539 27 6 0 4.131928 -0.414758 -0.932654 28 6 0 6.369654 -0.127751 0.707300 29 6 0 5.358909 -0.115965 -1.500378 30 6 0 6.490983 0.030036 -0.683441 31 6 0 7.755491 0.336296 -1.260647 32 1 0 -1.480909 -1.969987 1.007476 33 1 0 -0.388117 1.150036 1.199536 34 1 0 -1.755027 0.369032 2.022854 35 1 0 -0.120090 -1.965630 -1.733752 36 1 0 -1.752157 -2.572910 -1.399517 37 1 0 -0.343167 -3.381836 -0.694652 38 1 0 -1.067679 1.334297 -1.263731 39 1 0 -2.718108 0.171286 -2.524768 40 1 0 -5.976004 -1.369983 0.872874 41 1 0 -5.106236 -0.186503 -3.168902 42 1 0 -3.783541 1.870533 2.347724 43 1 0 3.092352 -1.056905 3.208879 44 1 0 -3.189165 4.403554 -0.905318 45 1 0 5.064213 -0.543987 2.339120 46 1 0 3.253679 -0.528081 -1.558714 47 1 0 7.242968 -0.014532 1.340706 48 1 0 5.450958 0.006092 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944877 7 N 5.805593 4.562098 6.340280 2.859919 1.361114 8 N 6.986644 4.557250 5.835112 4.799835 2.196684 9 N 9.349212 12.933415 15.822788 9.619166 11.440502 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377915 2.386864 3.823046 12 C 3.503011 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116256 6.372198 2.818297 5.004316 15 C 1.755707 4.177089 7.841718 2.980828 4.315693 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203424 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291453 9.970651 4.342720 5.732537 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764468 3.431507 5.731850 4.208838 1.345649 22 C 1.710372 6.014675 10.140945 5.030374 5.800724 23 C 7.480919 3.594942 1.344183 4.997545 4.859033 24 C 3.975589 7.679273 11.131279 5.174390 6.776329 25 C 6.931905 5.057954 6.174826 4.064919 2.089888 26 C 4.687811 8.733910 12.415671 6.486575 7.792081 27 C 4.985240 8.162213 11.110556 5.013044 7.061834 28 C 6.062722 10.024852 13.530481 7.443854 8.885629 29 C 6.297772 9.529275 12.338070 6.195647 8.250234 30 C 6.763725 10.391632 13.503820 7.325946 9.099171 31 C 8.182439 11.784238 14.765685 8.563776 10.369624 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432914 3.354413 2.058551 35 H 4.442484 4.960946 6.900118 2.520074 5.199011 36 H 4.846371 3.915283 5.432173 3.124238 5.125778 37 H 3.965027 4.651575 7.072135 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528329 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578817 2.611443 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401297 42 H 5.637912 2.992531 5.760325 4.855219 2.130685 43 H 2.443901 6.818627 11.098986 6.059854 6.589623 44 H 7.884499 6.060818 6.605063 4.668829 3.130901 45 H 4.405046 8.662623 12.625259 6.917923 7.887957 46 H 4.927942 7.580333 10.212277 4.181621 6.528684 47 H 6.755973 10.860326 14.509677 8.450721 9.721882 48 H 7.127422 10.038425 12.483571 6.420988 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282356 0.000000 8 N 7.124570 2.269318 0.000000 9 N 7.620515 11.151003 13.294810 0.000000 10 C 3.259544 2.981923 4.402396 10.471729 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661308 2.431650 3.608397 10.608356 1.545997 13 C 4.680498 3.328903 4.134712 11.886406 1.529507 14 C 2.976526 5.407413 6.876423 10.042898 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139089 4.254087 12.994162 2.566539 17 C 5.484105 3.630465 4.466749 12.256804 2.548544 18 C 1.377974 6.117379 7.906024 6.863425 4.428346 19 C 6.873089 5.025308 4.696939 14.280698 3.858752 20 C 6.819286 4.602808 4.891214 13.600064 3.841609 21 C 6.177041 2.211264 1.325373 12.734077 3.512920 22 C 2.318871 6.444843 7.936769 7.764973 4.747958 23 C 7.395705 5.194956 4.979765 14.531224 4.325179 24 C 2.452685 6.938169 8.890297 5.399670 5.567450 25 C 6.593931 1.327924 1.355642 12.343113 4.069018 26 C 3.742656 7.995559 9.862966 4.835583 6.807063 27 C 2.837453 6.983327 9.106192 4.835969 5.722198 28 C 4.879075 8.940568 10.899059 3.515384 7.935307 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079090 8.969873 11.069538 2.592846 8.037531 31 C 6.469239 10.143242 12.273220 1.169490 9.363325 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112234 2.718744 4.223331 9.656497 2.161814 34 H 4.066578 3.309069 3.924192 11.200958 2.202359 35 H 2.752060 5.345877 7.080545 9.272761 2.816374 36 H 4.023631 5.499821 6.754236 11.014899 2.759747 37 H 3.183570 6.416964 7.837751 10.016560 3.494626 38 H 3.848404 2.036545 4.123306 9.901455 1.933710 39 H 5.242443 3.559115 4.831461 11.546913 2.716140 40 H 7.614853 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515590 13.995637 4.713463 42 H 6.480332 3.238615 2.156081 13.286137 3.897750 43 H 3.361928 7.264606 8.658300 7.724211 5.755657 44 H 7.321727 2.102269 2.148518 12.603784 4.910089 45 H 4.100910 8.245152 9.945279 5.638850 7.038433 46 H 2.461048 6.383030 8.545051 5.654548 5.008131 47 H 5.844815 9.812780 11.704406 3.497487 8.886347 48 H 4.853835 8.324303 10.556843 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465133 5.896802 4.266640 2.218643 19 C 4.455976 4.380382 2.452260 4.841791 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485169 6.150277 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164345 6.528273 24 C 4.932430 5.641409 7.049971 5.295437 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687642 8.310163 6.611692 4.721863 27 C 5.227046 6.045790 7.131982 5.283655 4.131765 28 C 7.355671 7.865536 9.434806 7.672024 5.972255 29 C 6.590749 7.325671 8.410756 6.556570 5.515998 30 C 7.549329 8.154408 9.488154 7.656205 6.312976 31 C 8.920765 9.492367 10.793644 8.952377 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173022 5.056530 3.427958 5.629170 6.493659 41 H 5.621537 5.718177 3.426278 5.354412 7.007205 42 H 4.941370 2.866120 3.708870 6.203379 5.552242 43 H 4.942717 5.336943 7.144159 5.843054 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034381 45 H 6.337550 6.752529 8.532582 6.954180 4.842847 46 H 4.582163 5.547606 6.332905 4.472201 3.733362 47 H 8.292694 8.715605 10.397212 8.667874 6.866073 48 H 7.060872 7.837432 8.700666 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127123 6.924969 4.114128 4.741284 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941634 7.779525 1.463879 9.287645 9.147624 25 C 4.567217 4.128239 7.414611 5.156640 4.759713 26 C 9.123940 9.107440 2.503358 10.490179 10.477688 27 C 8.196526 7.623512 2.482287 9.483032 8.981762 28 C 10.336045 10.121249 3.772444 11.691498 11.500143 29 C 9.523871 8.803099 3.759310 10.793020 10.149142 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873928 11.218382 5.693944 13.172071 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699608 5.457699 5.719010 34 H 2.952236 4.199341 4.726887 4.237147 5.201588 35 H 4.537992 3.777440 4.084468 5.554294 4.932953 36 H 3.347811 2.966997 5.334127 4.131388 3.813414 37 H 4.555317 4.597673 4.284890 5.519711 5.551002 38 H 3.973710 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308063 4.620577 7.161971 3.951120 5.121114 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448550 4.657881 8.147886 5.913411 5.173085 45 H 9.206932 9.459394 2.733616 10.582662 10.810464 46 H 7.470058 6.706894 2.674743 8.704361 8.043635 47 H 11.248069 11.131794 4.647523 12.615407 12.512363 48 H 9.895627 8.926785 4.628929 11.105510 10.232290 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712843 8.830750 0.000000 24 C 8.028485 2.531810 9.800410 0.000000 25 C 2.088018 7.664153 5.218718 8.241953 0.000000 26 C 8.987517 3.009875 11.079730 1.404596 9.261167 27 C 8.382422 3.777857 9.803274 1.404065 8.287752 28 C 10.113054 4.392573 12.197018 2.426398 10.192297 29 C 9.577447 4.954255 11.044865 2.426744 9.312706 30 C 10.389900 5.209895 12.190081 2.806824 10.223388 31 C 11.663682 6.608817 13.463969 4.230180 11.362731 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261398 3.777077 6.106433 4.772434 3.893303 34 H 2.650050 4.435215 5.188768 6.037586 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363690 6.447186 37 H 6.865291 4.714221 5.933425 5.295520 7.529824 38 H 3.739956 5.586809 5.063451 5.680930 3.226359 39 H 4.611133 7.203522 3.373346 7.386072 4.187609 40 H 4.581817 8.530249 2.162902 10.014641 5.867472 41 H 5.565297 9.384210 2.144957 9.807370 5.254103 42 H 1.081383 6.873569 4.810227 8.374188 3.149090 43 H 7.545239 1.080708 9.798919 2.938023 8.440646 44 H 3.132582 8.506064 5.763956 8.849569 1.081013 45 H 8.994420 2.702597 11.292867 2.164341 9.474760 46 H 7.864537 4.051346 8.925975 2.148186 7.686436 47 H 10.907917 5.048940 13.172290 3.409714 11.036794 48 H 10.014489 5.899607 11.226344 3.410425 9.560126 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747268 5.236948 6.895107 6.474612 7.219558 34 H 6.980635 6.633672 8.245479 7.953394 8.685369 35 H 6.244791 4.596371 7.173096 5.787499 6.985135 36 H 7.692340 6.284747 8.739639 7.524228 8.673952 37 H 6.527713 5.374633 7.590554 6.620331 7.638495 38 H 6.927989 5.495882 7.831760 6.592442 7.692282 39 H 8.742114 7.057002 9.650031 8.146784 9.392433 40 H 11.161099 10.312259 12.409103 11.648397 12.641516 41 H 11.164507 9.507712 12.112986 10.597556 11.862541 42 H 9.276519 8.867812 10.477189 10.116247 10.869279 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867952 8.764433 10.700667 9.687606 10.624601 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545936 3.311438 0.000000 34 H 10.061432 2.564595 1.776587 0.000000 35 H 8.218726 3.060421 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929341 2.486968 4.912008 4.842231 1.770630 38 H 8.879434 4.030811 2.561921 3.493684 3.465308 39 H 10.550901 4.311898 4.500805 4.652687 3.455694 40 H 14.000617 4.536960 6.138541 4.707789 6.437471 41 H 13.013023 5.810847 6.567360 6.204317 5.485125 42 H 12.187021 4.674181 3.656002 2.544585 6.692942 43 H 6.607764 5.156996 4.584944 5.190090 5.964492 44 H 11.681367 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822051 6.887356 6.744358 46 H 4.593724 5.575011 4.866898 6.222506 3.671444 47 H 2.674471 8.946557 7.720726 9.031964 8.214238 48 H 2.673212 8.048979 7.046033 8.555315 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944863 6.183328 5.997489 4.953117 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550392 5.269133 4.181271 43 H 6.856008 5.696109 6.559569 8.254975 9.369633 44 H 7.140047 8.291947 3.748267 4.555941 6.652982 45 H 8.034727 6.818866 7.355854 9.205083 11.167746 46 H 5.409719 4.672026 4.714828 6.089714 9.581674 47 H 9.745071 8.545810 8.813018 10.686415 13.296516 48 H 7.740585 6.970200 6.780472 8.170887 12.014711 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423556 7.522591 0.000000 44 H 5.465125 4.165545 9.284432 0.000000 45 H 11.571696 9.171299 2.215356 10.154940 0.000000 46 H 8.520420 8.398576 4.799545 8.139914 4.297837 47 H 13.147965 11.231716 4.669500 11.549611 2.454409 48 H 10.575668 10.629213 6.335631 9.837453 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976589555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 -0.000004143 -0.000001965 2 9 -0.000000169 -0.000003047 -0.000001886 3 9 0.000000255 0.000001955 -0.000002421 4 8 0.000000146 0.000001821 0.000000719 5 7 0.000000012 -0.000001505 0.000002780 6 7 0.000000192 -0.000000208 -0.000001262 7 7 -0.000000300 0.000000377 0.000004259 8 7 -0.000000410 -0.000001472 0.000004950 9 7 0.000000228 0.000003330 0.000002409 10 6 -0.000000014 0.000000040 -0.000000332 11 6 -0.000000022 -0.000000453 -0.000002411 12 6 -0.000000191 -0.000001942 0.000001313 13 6 0.000000110 0.000000615 -0.000001061 14 6 0.000000276 0.000001468 -0.000003813 15 6 0.000000014 -0.000001380 -0.000001806 16 6 0.000000104 -0.000000942 -0.000001721 17 6 0.000000178 0.000002591 -0.000000591 18 6 -0.000000184 -0.000001532 -0.000000851 19 6 -0.000000104 -0.000000607 -0.000002205 20 6 0.000000475 0.000003137 -0.000001040 21 6 -0.000000612 -0.000002587 0.000003650 22 6 -0.000000271 -0.000003662 -0.000001285 23 6 0.000000226 0.000001567 -0.000002116 24 6 -0.000000035 -0.000000514 -0.000000045 25 6 -0.000000004 -0.000000195 0.000005612 26 6 -0.000000165 -0.000001732 0.000000215 27 6 0.000000056 0.000001707 0.000000162 28 6 -0.000000182 -0.000000788 0.000001043 29 6 0.000000172 0.000002719 0.000000659 30 6 0.000000120 0.000001485 0.000001270 31 6 0.000000250 0.000002484 0.000001797 32 1 -0.000000054 -0.000001749 -0.000003169 33 1 -0.000000244 -0.000001976 0.000001971 34 1 -0.000000346 -0.000003429 0.000000587 35 1 0.000000374 0.000002746 -0.000002986 36 1 0.000000365 0.000002104 -0.000004196 37 1 0.000000312 0.000001055 -0.000005282 38 1 0.000000083 0.000001923 0.000002186 39 1 0.000000300 0.000003820 0.000000107 40 1 -0.000000086 -0.000001829 -0.000002854 41 1 0.000000475 0.000004715 -0.000000827 42 1 -0.000000535 -0.000004120 0.000002761 43 1 -0.000000458 -0.000004981 -0.000001093 44 1 -0.000000157 0.000001177 0.000006815 45 1 -0.000000311 -0.000003445 0.000000000 46 1 0.000000249 0.000002671 -0.000000201 47 1 -0.000000217 -0.000001716 0.000001203 48 1 0.000000374 0.000004447 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006815 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000048 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 5.00D-12 DEPred=-1.84D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.37959816D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87975 0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 -0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 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0.00000 0.00000 0.00000 0.00098 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.118647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992621 -1.521398 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256765 1.996807 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030649 2.790690 -0.215344 8 7 0 -3.938272 3.410147 0.846284 9 7 0 8.794283 0.587415 -1.735572 10 6 0 -1.523847 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428044 0.829450 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309155 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121718 20 6 0 -4.766101 -0.362166 -2.155099 21 6 0 -3.399939 2.371778 1.469663 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068443 3.618054 -0.172508 26 6 0 5.138316 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369649 -0.127738 0.707302 29 6 0 5.358909 -0.115974 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336301 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388114 1.150031 1.199535 34 1 0 -1.755025 0.369029 2.022854 35 1 0 -0.120091 -1.965633 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381839 -0.694655 38 1 0 -1.067677 1.334295 -1.263731 39 1 0 -2.718108 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872875 41 1 0 -5.106237 -0.186498 -3.168901 42 1 0 -3.783538 1.870530 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189158 4.403555 -0.905315 45 1 0 5.064207 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014509 1.340709 48 1 0 5.450960 0.006076 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944874 7 N 5.805592 4.562099 6.340281 2.859919 1.361114 8 N 6.986643 4.557249 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440495 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342718 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431506 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131278 5.174387 6.776323 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486569 7.792069 27 C 4.985240 8.162213 11.110557 5.013045 7.061834 28 C 6.062721 10.024848 13.530478 7.443849 8.885617 29 C 6.297772 9.529275 12.338071 6.195647 8.250233 30 C 6.763725 10.391630 13.503819 7.325943 9.099164 31 C 8.182439 11.784236 14.765685 8.563774 10.369618 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846371 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637911 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059852 6.589619 44 H 7.884497 6.060818 6.605063 4.668828 3.130900 45 H 4.405046 8.662618 12.625255 6.917915 7.887940 46 H 4.927941 7.580335 10.212280 4.181626 6.528690 47 H 6.755972 10.860322 14.509673 8.450714 9.721867 48 H 7.127422 10.038426 12.483573 6.420990 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150995 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608351 1.545997 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539500 16 C 5.548837 4.139090 4.254086 12.994161 2.566539 17 C 5.484105 3.630466 4.466748 12.256803 2.548544 18 C 1.377974 6.117374 7.906019 6.863426 4.428345 19 C 6.873089 5.025309 4.696938 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600063 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444839 7.936765 7.764973 4.747956 23 C 7.395705 5.194957 4.979763 14.531223 4.325179 24 C 2.452685 6.938162 8.890291 5.399670 5.567447 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995545 9.862953 4.835584 6.807058 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940555 10.899046 3.515384 7.935302 29 C 4.221949 8.043978 10.216552 3.514522 7.022650 30 C 5.079089 8.969866 11.069530 2.592847 8.037529 31 C 6.469239 10.143234 12.273212 1.169490 9.363322 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112231 2.718744 4.223332 9.656491 2.161814 34 H 4.066576 3.309070 3.924193 11.200954 2.202359 35 H 2.752061 5.345878 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016564 3.494626 38 H 3.848402 2.036545 4.123305 9.901450 1.933710 39 H 5.242443 3.559116 4.831460 11.546911 2.716139 40 H 7.614854 5.836200 5.196410 15.126031 4.720002 41 H 7.550355 5.200614 5.515588 13.995636 4.713463 42 H 6.480330 3.238616 2.156081 13.286131 3.897749 43 H 3.361928 7.264602 8.658296 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245133 9.945261 5.638850 7.038426 46 H 2.461048 6.383038 8.545058 5.654549 5.008134 47 H 5.844814 9.812762 11.704389 3.497487 8.886341 48 H 4.853834 8.324306 10.556846 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180391 26 C 6.160018 6.687632 8.310159 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154403 9.488152 7.656207 6.312976 31 C 8.920765 9.492362 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354413 7.007205 42 H 4.941369 2.866121 3.708868 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547611 6.332909 4.472197 3.733362 47 H 8.292694 8.715594 10.397207 8.667878 6.866072 48 H 7.060872 7.837434 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924965 4.114126 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128239 7.414606 5.156640 4.759713 26 C 9.123937 9.107437 2.503358 10.490177 10.477684 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336041 10.121245 3.772444 11.691495 11.500140 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838380 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347812 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284893 5.519713 5.551003 38 H 3.973711 2.853335 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620575 7.161968 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657881 8.147881 5.913412 5.173085 45 H 9.206926 9.459389 2.733616 10.582658 10.810459 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248064 11.131789 4.647522 12.615403 12.512359 48 H 9.895629 8.926787 4.628929 11.105512 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028480 2.531810 9.800409 0.000000 25 C 2.088018 7.664148 5.218718 8.241946 0.000000 26 C 8.987505 3.009875 11.079727 1.404596 9.261153 27 C 8.382422 3.777856 9.803275 1.404065 8.287752 28 C 10.113043 4.392573 12.197015 2.426397 10.192282 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389894 5.209895 12.190080 2.806824 10.223379 31 C 11.663676 6.608817 13.463968 4.230180 11.362722 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772428 3.893302 34 H 2.650050 4.435211 5.188768 6.037582 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933427 5.295524 7.529824 38 H 3.739955 5.586807 5.063452 5.680926 3.226358 39 H 4.611132 7.203521 3.373345 7.386070 4.187608 40 H 4.581815 8.530248 2.162902 10.014640 5.867472 41 H 5.565295 9.384209 2.144957 9.807369 5.254102 42 H 1.081383 6.873566 4.810224 8.374184 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440641 44 H 3.132582 8.506060 5.763956 8.849562 1.081013 45 H 8.994403 2.702597 11.292863 2.164341 9.474740 46 H 7.864544 4.051346 8.925978 2.148186 7.686444 47 H 10.907902 5.048940 13.172286 3.409714 11.036775 48 H 10.014492 5.899607 11.226346 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747257 5.236948 6.895097 6.474611 7.219552 34 H 6.980627 6.633671 8.245471 7.953393 8.685364 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739642 7.524228 8.673953 37 H 6.527720 5.374632 7.590560 6.620331 7.638498 38 H 6.927980 5.495883 7.831751 6.592442 7.692277 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161096 10.312260 12.409100 11.648397 12.641515 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276509 8.867812 10.477179 10.116247 10.869273 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867937 8.764433 10.700652 9.687605 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311438 0.000000 34 H 10.061427 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013022 5.810846 6.567360 6.204317 5.485127 42 H 12.187016 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190086 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822035 6.887344 6.744361 46 H 4.593725 5.575011 4.866904 6.222510 3.671441 47 H 2.674472 8.946558 7.720713 9.031954 8.214240 48 H 2.673213 8.048979 7.046036 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559566 8.254974 9.369632 44 H 7.140047 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818875 7.355842 9.205077 11.167743 46 H 5.409717 4.672020 4.714835 6.089719 9.581676 47 H 9.745074 8.545819 8.813007 10.686410 13.296513 48 H 7.740583 6.970198 6.780476 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571691 9.171285 2.215357 10.154919 0.000000 46 H 8.520423 8.398581 4.799545 8.139922 4.297837 47 H 13.147960 11.231703 4.669500 11.549590 2.454409 48 H 10.575671 10.629217 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978710374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2349 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2908 1149. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 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 -0.000000282 -0.000004140 -0.000001986 2 9 -0.000000194 -0.000003041 -0.000001934 3 9 0.000000261 0.000001959 -0.000002420 4 8 0.000000099 0.000001844 0.000000710 5 7 -0.000000026 -0.000001546 0.000002847 6 7 0.000000133 -0.000000219 -0.000001208 7 7 -0.000000350 0.000000314 0.000004377 8 7 -0.000000398 -0.000001526 0.000004998 9 7 0.000000265 0.000003313 0.000002386 10 6 0.000000012 0.000000046 -0.000000283 11 6 -0.000000007 -0.000000520 -0.000002408 12 6 -0.000000208 -0.000001931 0.000001323 13 6 0.000000120 0.000000586 -0.000000990 14 6 0.000000273 0.000001478 -0.000003800 15 6 -0.000000073 -0.000001365 -0.000001845 16 6 0.000000069 -0.000000955 -0.000001761 17 6 0.000000203 0.000002596 -0.000000569 18 6 -0.000000141 -0.000001520 -0.000000839 19 6 -0.000000061 -0.000000593 -0.000002204 20 6 0.000000416 0.000003124 -0.000001045 21 6 -0.000000557 -0.000002605 0.000003629 22 6 -0.000000261 -0.000003655 -0.000001287 23 6 0.000000245 0.000001551 -0.000002059 24 6 -0.000000011 -0.000000519 -0.000000063 25 6 -0.000000008 -0.000000127 0.000005534 26 6 -0.000000166 -0.000001707 0.000000180 27 6 0.000000136 0.000001711 0.000000134 28 6 -0.000000156 -0.000000758 0.000000889 29 6 0.000000275 0.000002716 0.000000773 30 6 0.000000185 0.000001482 0.000001189 31 6 -0.000000025 0.000002471 0.000001934 32 1 -0.000000035 -0.000001756 -0.000003176 33 1 -0.000000253 -0.000001968 0.000001973 34 1 -0.000000347 -0.000003390 0.000000543 35 1 0.000000374 0.000002747 -0.000002990 36 1 0.000000363 0.000002103 -0.000004199 37 1 0.000000311 0.000001058 -0.000005289 38 1 0.000000097 0.000001918 0.000002162 39 1 0.000000337 0.000003837 0.000000079 40 1 -0.000000056 -0.000001819 -0.000002874 41 1 0.000000457 0.000004718 -0.000000852 42 1 -0.000000486 -0.000004066 0.000002668 43 1 -0.000000433 -0.000004987 -0.000001079 44 1 -0.000000179 0.000001213 0.000006795 45 1 -0.000000319 -0.000003469 0.000000039 46 1 0.000000252 0.000002683 -0.000000199 47 1 -0.000000211 -0.000001727 0.000001207 48 1 0.000000360 0.000004447 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006795 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000031 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.68D-11 DEPred=-1.12D-12 R= 2.40D+01 Trust test= 2.40D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.29802222D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.541022D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521396 4 8 0 -0.807810 0.398150 -1.194913 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938272 3.410149 0.846282 9 7 0 8.794284 0.587415 -1.735571 10 6 0 -1.523848 -0.145814 -0.105967 11 6 0 -0.842236 -1.501018 0.250457 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155098 21 6 0 -3.399939 2.371780 1.469662 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795969 -1.188475 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068443 3.618054 -0.172510 26 6 0 5.138317 -0.426537 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369650 -0.127741 0.707302 29 6 0 5.358909 -0.115971 -1.500378 30 6 0 6.490981 0.030039 -0.683439 31 6 0 7.755489 0.336301 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150031 1.199535 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120090 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399520 37 1 0 -0.343170 -3.381838 -0.694655 38 1 0 -1.067678 1.334295 -1.263731 39 1 0 -2.718110 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872876 41 1 0 -5.106238 -0.186499 -3.168899 42 1 0 -3.783538 1.870533 2.347724 43 1 0 3.092351 -1.056910 3.208878 44 1 0 -3.189158 4.403554 -0.905318 45 1 0 5.064208 -0.543971 2.339122 46 1 0 3.253681 -0.528095 -1.558716 47 1 0 7.242963 -0.014514 1.340709 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944874 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986645 4.557252 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822789 9.619165 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372200 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291451 9.970651 4.342719 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174389 6.776324 25 C 6.931905 5.057956 6.174827 4.064917 2.089888 26 C 4.687811 8.733906 12.415670 6.486571 7.792071 27 C 4.985240 8.162212 11.110557 5.013046 7.061833 28 C 6.062721 10.024848 13.530479 7.443850 8.885619 29 C 6.297772 9.529275 12.338071 6.195648 8.250233 30 C 6.763725 10.391630 13.503820 7.325944 9.099164 31 C 8.182439 11.784236 14.765685 8.563775 10.369618 32 H 2.792864 2.384937 6.102382 3.303280 4.044404 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960947 6.900120 2.520075 5.199010 36 H 4.846371 3.915284 5.432175 3.124237 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953923 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992532 5.760323 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589620 44 H 7.884498 6.060820 6.605064 4.668827 3.130900 45 H 4.405046 8.662618 12.625256 6.917918 7.887943 46 H 4.927941 7.580334 10.212280 4.181625 6.528688 47 H 6.755972 10.860322 14.509674 8.450716 9.721869 48 H 7.127422 10.038426 12.483574 6.420990 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254088 12.994161 2.566538 17 C 5.484106 3.630465 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906020 6.863425 4.428345 19 C 6.873089 5.025310 4.696940 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995547 9.862956 4.835583 6.807059 27 C 2.837452 6.983326 9.106191 4.835969 5.722199 28 C 4.879075 8.940557 10.899047 3.515384 7.935303 29 C 4.221949 8.043977 10.216551 3.514522 7.022650 30 C 5.079089 8.969866 11.069531 2.592846 8.037529 31 C 6.469239 10.143234 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924193 11.200955 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023632 5.499821 6.754236 11.014901 2.759747 37 H 3.183572 6.416964 7.837751 10.016563 3.494626 38 H 3.848403 2.036544 4.123304 9.901452 1.933710 39 H 5.242444 3.559114 4.831459 11.546913 2.716139 40 H 7.614853 5.836201 5.196413 15.126031 4.720002 41 H 7.550356 5.200613 5.515587 13.995638 4.713463 42 H 6.480331 3.238616 2.156082 13.286132 3.897750 43 H 3.361927 7.264604 8.658298 7.724210 5.755656 44 H 7.321723 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245137 9.945264 5.638849 7.038428 46 H 2.461048 6.383035 8.545055 5.654549 5.008134 47 H 5.844814 9.812765 11.704392 3.497487 8.886342 48 H 4.853834 8.324304 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805388 2.441104 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687634 8.310160 6.611695 4.721863 27 C 5.227046 6.045790 7.131983 5.283654 4.131765 28 C 7.355671 7.865528 9.434804 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154403 9.488153 7.656207 6.312976 31 C 8.920765 9.492362 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173023 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337550 6.752519 8.532578 6.954184 4.842847 46 H 4.582163 5.547609 6.332908 4.472198 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837433 8.700668 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924966 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414606 5.156642 4.759712 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336041 10.121247 3.772444 11.691496 11.500141 29 C 9.523871 8.803101 3.759310 10.793021 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201587 35 H 4.537993 3.777443 4.084469 5.554296 4.932956 36 H 3.347812 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951119 5.121112 43 H 7.562597 8.271626 2.221464 8.915801 9.539925 44 H 5.448552 4.657880 8.147881 5.913413 5.173084 45 H 9.206927 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043638 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261155 27 C 8.382422 3.777856 9.803276 1.404065 8.287750 28 C 10.113044 4.392573 12.197016 2.426397 10.192284 29 C 9.577446 4.954255 11.044866 2.426744 9.312703 30 C 10.389894 5.209895 12.190080 2.806824 10.223379 31 C 11.663676 6.608817 13.463969 4.230180 11.362722 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772429 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680928 3.226357 39 H 4.611131 7.203522 3.373345 7.386072 4.187607 40 H 4.581817 8.530248 2.162902 10.014640 5.867474 41 H 5.565294 9.384209 2.144957 9.807371 5.254102 42 H 1.081383 6.873567 4.810225 8.374185 3.149091 43 H 7.545238 1.080707 9.798918 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849562 1.081013 45 H 8.994407 2.702596 11.292864 2.164341 9.474744 46 H 7.864541 4.051346 8.925978 2.148186 7.686441 47 H 10.907905 5.048939 13.172287 3.409714 11.036778 48 H 10.014490 5.899607 11.226346 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236947 6.895098 6.474611 7.219552 34 H 6.980629 6.633672 8.245473 7.953393 8.685365 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527719 5.374633 7.590559 6.620331 7.638498 38 H 6.927983 5.495883 7.831754 6.592442 7.692278 39 H 8.742113 7.057005 9.650029 8.146786 9.392433 40 H 11.161096 10.312260 12.409100 11.648397 12.641516 41 H 11.164505 9.507714 12.112985 10.597559 11.862541 42 H 9.276511 8.867812 10.477181 10.116246 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764432 10.700654 9.687603 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061428 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652687 3.455696 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204316 5.485128 42 H 12.187016 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584941 5.190088 5.964492 44 H 11.681357 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593724 5.575011 4.866902 6.222509 3.671442 47 H 2.674471 8.946557 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046034 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944866 6.183328 5.997490 4.953118 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300358 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696109 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555939 6.652985 45 H 8.034730 6.818873 7.355845 9.205080 11.167743 46 H 5.409717 4.672022 4.714834 6.089719 9.581676 47 H 9.745073 8.545817 8.813010 10.686412 13.296513 48 H 7.740584 6.970199 6.780475 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571692 9.171288 2.215357 10.154923 0.000000 46 H 8.520424 8.398580 4.799544 8.139918 4.297837 47 H 13.147962 11.231705 4.669500 11.549593 2.454409 48 H 10.575672 10.629215 6.335630 9.837454 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977714527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3440 3287. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 907. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 -0.000004134 -0.000002061 2 9 -0.000000203 -0.000003011 -0.000002038 3 9 0.000000268 0.000001965 -0.000002436 4 8 0.000000144 0.000001830 0.000000707 5 7 -0.000000279 -0.000001590 0.000003086 6 7 -0.000000054 -0.000000268 -0.000001198 7 7 -0.000000182 0.000000173 0.000004394 8 7 -0.000000319 -0.000001683 0.000005083 9 7 0.000000122 0.000003298 0.000002452 10 6 0.000000013 0.000000032 -0.000000264 11 6 0.000000078 -0.000000476 -0.000002324 12 6 -0.000000207 -0.000001887 0.000001302 13 6 0.000000073 0.000000547 -0.000000846 14 6 0.000000298 0.000001485 -0.000003790 15 6 -0.000000048 -0.000001377 -0.000001890 16 6 -0.000000034 -0.000000977 -0.000001742 17 6 0.000000279 0.000002617 -0.000000569 18 6 -0.000000088 -0.000001504 -0.000000891 19 6 0.000000055 -0.000000561 -0.000002251 20 6 0.000000306 0.000003118 -0.000001114 21 6 -0.000000372 -0.000002586 0.000003472 22 6 -0.000000294 -0.000003680 -0.000001186 23 6 0.000000223 0.000001507 -0.000001897 24 6 -0.000000037 -0.000000503 -0.000000170 25 6 -0.000000232 0.000000091 0.000005498 26 6 -0.000000195 -0.000001741 0.000000255 27 6 0.000000132 0.000001729 0.000000140 28 6 -0.000000120 -0.000000783 0.000001025 29 6 0.000000102 0.000002710 0.000000722 30 6 -0.000000014 0.000001459 0.000001234 31 6 0.000000475 0.000002548 0.000001710 32 1 -0.000000022 -0.000001739 -0.000003202 33 1 -0.000000266 -0.000001981 0.000001970 34 1 -0.000000332 -0.000003377 0.000000495 35 1 0.000000365 0.000002735 -0.000002987 36 1 0.000000358 0.000002099 -0.000004204 37 1 0.000000306 0.000001061 -0.000005298 38 1 0.000000094 0.000001929 0.000002157 39 1 0.000000361 0.000003848 0.000000045 40 1 -0.000000042 -0.000001809 -0.000002900 41 1 0.000000460 0.000004724 -0.000000876 42 1 -0.000000456 -0.000004033 0.000002597 43 1 -0.000000399 -0.000004978 -0.000001042 44 1 -0.000000163 0.000001227 0.000006770 45 1 -0.000000315 -0.000003455 0.000000057 46 1 0.000000261 0.000002670 -0.000000190 47 1 -0.000000176 -0.000001709 0.000001222 48 1 0.000000386 0.000004443 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000023 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 Trust test= 0.00D+00 RLast= 5.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.07655968D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.005940D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992621 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256765 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030650 2.790690 -0.215344 8 7 0 -3.938272 3.410148 0.846284 9 7 0 8.794284 0.587415 -1.735572 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842236 -1.501018 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309155 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766101 -0.362166 -2.155099 21 6 0 -3.399939 2.371779 1.469663 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172508 26 6 0 5.138316 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127738 0.707302 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755490 0.336301 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150031 1.199536 34 1 0 -1.755026 0.369029 2.022854 35 1 0 -0.120091 -1.965632 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343170 -3.381839 -0.694655 38 1 0 -1.067677 1.334295 -1.263731 39 1 0 -2.718109 0.171288 -2.524767 40 1 0 -5.976005 -1.369980 0.872875 41 1 0 -5.106237 -0.186498 -3.168900 42 1 0 -3.783539 1.870531 2.347724 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189158 4.403555 -0.905316 45 1 0 5.064207 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014509 1.340709 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944874 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986644 4.557251 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342718 5.732533 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776324 25 C 6.931904 5.057955 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486569 7.792070 27 C 4.985240 8.162213 11.110557 5.013046 7.061835 28 C 6.062721 10.024849 13.530478 7.443849 8.885618 29 C 6.297772 9.529275 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325943 9.099165 31 C 8.182439 11.784237 14.765685 8.563774 10.369618 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651575 7.072137 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992530 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059852 6.589620 44 H 7.884497 6.060819 6.605063 4.668828 3.130900 45 H 4.405046 8.662619 12.625255 6.917916 7.887941 46 H 4.927941 7.580335 10.212280 4.181627 6.528691 47 H 6.755972 10.860322 14.509673 8.450714 9.721867 48 H 7.127422 10.038427 12.483573 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489886 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994161 2.566538 17 C 5.484105 3.630465 4.466748 12.256803 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819286 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444839 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995546 9.862954 4.835584 6.807058 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940555 10.899046 3.515384 7.935303 29 C 4.221949 8.043979 10.216553 3.514522 7.022651 30 C 5.079089 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143234 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345877 7.080545 9.272763 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837750 10.016564 3.494626 38 H 3.848402 2.036545 4.123305 9.901451 1.933710 39 H 5.242443 3.559115 4.831459 11.546912 2.716139 40 H 7.614854 5.836200 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515588 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245134 9.945261 5.638850 7.038427 46 H 2.461048 6.383038 8.545058 5.654549 5.008135 47 H 5.844814 9.812763 11.704389 3.497487 8.886341 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954185 4.842847 46 H 4.582163 5.547611 6.332909 4.472197 3.733362 47 H 8.292694 8.715594 10.397208 8.667878 6.866072 48 H 7.060872 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567218 4.128238 7.414606 5.156641 4.759713 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336041 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347812 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284893 5.519713 5.551003 38 H 3.973711 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161968 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657881 8.147881 5.913412 5.173084 45 H 9.206927 9.459389 2.733616 10.582658 10.810459 46 H 7.470060 6.706899 2.674743 8.704364 8.043638 47 H 11.248064 11.131789 4.647522 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241946 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261153 27 C 8.382423 3.777856 9.803275 1.404065 8.287752 28 C 10.113043 4.392573 12.197016 2.426397 10.192282 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389894 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608817 13.463969 4.230181 11.362723 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772429 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226358 39 H 4.611131 7.203521 3.373345 7.386071 4.187608 40 H 4.581816 8.530248 2.162902 10.014640 5.867473 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873567 4.810224 8.374185 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440642 44 H 3.132581 8.506060 5.763956 8.849562 1.081013 45 H 8.994404 2.702597 11.292863 2.164341 9.474740 46 H 7.864544 4.051346 8.925978 2.148186 7.686445 47 H 10.907903 5.048940 13.172287 3.409714 11.036776 48 H 10.014493 5.899607 11.226346 3.410425 9.560130 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747257 5.236948 6.895097 6.474612 7.219553 34 H 6.980628 6.633673 8.245472 7.953394 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527720 5.374632 7.590560 6.620330 7.638498 38 H 6.927981 5.495884 7.831752 6.592442 7.692277 39 H 8.742111 7.057004 9.650028 8.146785 9.392431 40 H 11.161096 10.312260 12.409101 11.648397 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276509 8.867813 10.477180 10.116247 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867938 8.764434 10.700652 9.687605 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013022 5.810847 6.567360 6.204316 5.485127 42 H 12.187016 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190088 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822036 6.887346 6.744361 46 H 4.593725 5.575011 4.866905 6.222511 3.671441 47 H 2.674472 8.946558 7.720713 9.031955 8.214240 48 H 2.673213 8.048979 7.046036 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269131 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140047 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818875 7.355843 9.205077 11.167743 46 H 5.409717 4.672020 4.714836 6.089719 9.581676 47 H 9.745074 8.545818 8.813007 10.686410 13.296513 48 H 7.740583 6.970198 6.780476 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571691 9.171286 2.215357 10.154919 0.000000 46 H 8.520424 8.398582 4.799545 8.139922 4.297837 47 H 13.147960 11.231704 4.669500 11.549591 2.454409 48 H 10.575671 10.629217 6.335631 9.837457 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978040129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000004134 -0.000002106 2 9 -0.000000211 -0.000002982 -0.000002161 3 9 0.000000328 0.000001978 -0.000002440 4 8 0.000000164 0.000001824 0.000000666 5 7 -0.000000579 -0.000001599 0.000003331 6 7 -0.000000121 -0.000000269 -0.000001244 7 7 0.000000100 -0.000000060 0.000004410 8 7 -0.000000303 -0.000001809 0.000005201 9 7 0.000000242 0.000003315 0.000002394 10 6 0.000000055 0.000000054 -0.000000237 11 6 0.000000113 -0.000000515 -0.000002297 12 6 -0.000000284 -0.000001743 0.000001282 13 6 0.000000066 0.000000491 -0.000000673 14 6 0.000000296 0.000001470 -0.000003787 15 6 -0.000000035 -0.000001363 -0.000001844 16 6 -0.000000205 -0.000001044 -0.000001667 17 6 0.000000341 0.000002646 -0.000000636 18 6 -0.000000116 -0.000001517 -0.000000867 19 6 0.000000209 -0.000000507 -0.000002331 20 6 0.000000171 0.000003103 -0.000001169 21 6 -0.000000106 -0.000002609 0.000003260 22 6 -0.000000325 -0.000003686 -0.000001104 23 6 0.000000173 0.000001448 -0.000001709 24 6 -0.000000064 -0.000000500 -0.000000305 25 6 -0.000000506 0.000000309 0.000005514 26 6 -0.000000041 -0.000001717 0.000000348 27 6 0.000000289 0.000001772 -0.000000023 28 6 0.000000023 -0.000000709 0.000000582 29 6 0.000000425 0.000002739 0.000001004 30 6 0.000000160 0.000001501 0.000001046 31 6 -0.000000297 0.000002384 0.000002078 32 1 -0.000000029 -0.000001732 -0.000003223 33 1 -0.000000271 -0.000001997 0.000001957 34 1 -0.000000307 -0.000003368 0.000000463 35 1 0.000000368 0.000002739 -0.000002993 36 1 0.000000347 0.000002096 -0.000004211 37 1 0.000000302 0.000001066 -0.000005300 38 1 0.000000081 0.000001937 0.000002152 39 1 0.000000394 0.000003865 0.000000008 40 1 -0.000000022 -0.000001798 -0.000002934 41 1 0.000000475 0.000004734 -0.000000902 42 1 -0.000000437 -0.000003973 0.000002531 43 1 -0.000000376 -0.000004979 -0.000001035 44 1 -0.000000142 0.000001242 0.000006731 45 1 -0.000000342 -0.000003474 0.000000109 46 1 0.000000233 0.000002672 -0.000000166 47 1 -0.000000260 -0.000001734 0.000001236 48 1 0.000000331 0.000004432 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000063 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 Trust test= 0.00D+00 RLast= 4.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.23609977D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 -1.03729 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.776430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455995 2.590362 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947959 -0.992627 -1.521399 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256768 1.996810 0.866898 6 7 0 1.600790 -1.023308 0.196128 7 7 0 -2.030653 2.790690 -0.215348 8 7 0 -3.938275 3.410149 0.846280 9 7 0 8.794284 0.587412 -1.735574 10 6 0 -1.523848 -0.145813 -0.105965 11 6 0 -0.842235 -1.501016 0.250460 12 6 0 -1.428046 0.829453 1.089771 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760048 -2.410791 -0.970509 15 6 0 0.517353 -1.309151 0.857988 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439400 -0.163296 -1.786867 18 6 0 2.690200 -0.895048 1.030123 19 6 0 -5.271886 -1.034819 0.121718 20 6 0 -4.766100 -0.362170 -2.155100 21 6 0 -3.399942 2.371781 1.469661 22 6 0 2.418165 -1.093334 2.365035 23 6 0 -5.660590 -0.795972 -1.188477 24 6 0 3.998431 -0.576512 0.455660 25 6 0 -3.068447 3.618055 -0.172513 26 6 0 5.138321 -0.426550 1.262539 27 6 0 4.131927 -0.414754 -0.932653 28 6 0 6.369654 -0.127754 0.707299 29 6 0 5.358907 -0.115961 -1.500377 30 6 0 6.490982 0.030037 -0.683441 31 6 0 7.755490 0.336298 -1.260647 32 1 0 -1.480909 -1.969988 1.007477 33 1 0 -0.388117 1.150035 1.199536 34 1 0 -1.755028 0.369033 2.022854 35 1 0 -0.120090 -1.965632 -1.733751 36 1 0 -1.752158 -2.572911 -1.399515 37 1 0 -0.343168 -3.381837 -0.694650 38 1 0 -1.067678 1.334296 -1.263732 39 1 0 -2.718108 0.171286 -2.524768 40 1 0 -5.976005 -1.369983 0.872874 41 1 0 -5.106236 -0.186504 -3.168901 42 1 0 -3.783541 1.870535 2.347723 43 1 0 3.092352 -1.056906 3.208880 44 1 0 -3.189162 4.403554 -0.905321 45 1 0 5.064215 -0.543994 2.339120 46 1 0 3.253677 -0.528075 -1.558713 47 1 0 7.242969 -0.014537 1.340705 48 1 0 5.450955 0.006100 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944876 7 N 5.805594 4.562100 6.340280 2.859919 1.361114 8 N 6.986646 4.557252 5.835113 4.799835 2.196684 9 N 9.349212 12.933415 15.822787 9.619165 11.440499 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116256 6.372198 2.818296 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315693 16 C 5.210253 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342720 5.732536 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581922 21 C 5.764470 3.431509 5.731850 4.208838 1.345649 22 C 1.710372 6.014675 10.140946 5.030374 5.800724 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131279 5.174389 6.776328 25 C 6.931906 5.057956 6.174828 4.064918 2.089888 26 C 4.687811 8.733911 12.415672 6.486575 7.792082 27 C 4.985240 8.162212 11.110555 5.013042 7.061830 28 C 6.062722 10.024852 13.530481 7.443854 8.885629 29 C 6.297773 9.529275 12.338069 6.195645 8.250231 30 C 6.763725 10.391632 13.503819 7.325945 9.099169 31 C 8.182439 11.784238 14.765684 8.563775 10.369622 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169925 3.894482 7.417952 2.544573 2.078348 34 H 3.160368 2.315251 6.432914 3.354413 2.058551 35 H 4.442484 4.960946 6.900118 2.520074 5.199010 36 H 4.846371 3.915283 5.432173 3.124238 5.125778 37 H 3.965027 4.651574 7.072135 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338637 3.879274 40 H 6.953925 2.578817 2.611443 5.840572 5.016777 41 H 8.319629 5.198075 2.599239 4.766018 5.401296 42 H 5.637914 2.992533 5.760325 4.855219 2.130686 43 H 2.443901 6.818628 11.098987 6.059854 6.589624 44 H 7.884499 6.060820 6.605064 4.668828 3.130901 45 H 4.405046 8.662625 12.625260 6.917925 7.887960 46 H 4.927942 7.580332 10.212276 4.181617 6.528678 47 H 6.755973 10.860327 14.509677 8.450722 9.721883 48 H 7.127422 10.038424 12.483569 6.420984 8.672658 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620514 11.150999 13.294807 0.000000 10 C 3.259543 2.981923 4.402397 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058248 1.558272 12 C 3.661308 2.431650 3.608397 10.608355 1.545997 13 C 4.680498 3.328903 4.134712 11.886405 1.529507 14 C 2.976526 5.407413 6.876424 10.042898 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254089 12.994161 2.566539 17 C 5.484105 3.630464 4.466749 12.256803 2.548544 18 C 1.377974 6.117378 7.906023 6.863425 4.428346 19 C 6.873089 5.025309 4.696941 14.280697 3.858752 20 C 6.819286 4.602808 4.891214 13.600063 3.841609 21 C 6.177041 2.211264 1.325373 12.734074 3.512920 22 C 2.318871 6.444843 7.936770 7.764972 4.747958 23 C 7.395705 5.194956 4.979765 14.531223 4.325179 24 C 2.452685 6.938167 8.890296 5.399669 5.567449 25 C 6.593930 1.327924 1.355642 12.343109 4.069018 26 C 3.742656 7.995559 9.862968 4.835583 6.807063 27 C 2.837453 6.983322 9.106188 4.835968 5.722197 28 C 4.879075 8.940568 10.899059 3.515384 7.935307 29 C 4.221949 8.043974 10.216548 3.514522 7.022649 30 C 5.079090 8.969870 11.069535 2.592846 8.037530 31 C 6.469239 10.143238 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112234 2.718744 4.223332 9.656495 2.161814 34 H 4.066578 3.309070 3.924192 11.200958 2.202359 35 H 2.752060 5.345877 7.080545 9.272761 2.816374 36 H 4.023631 5.499821 6.754237 11.014899 2.759747 37 H 3.183570 6.416964 7.837751 10.016560 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242443 3.559114 4.831460 11.546911 2.716139 40 H 7.614853 5.836200 5.196414 15.126031 4.720002 41 H 7.550355 5.200613 5.515589 13.995636 4.713463 42 H 6.480332 3.238616 2.156081 13.286135 3.897750 43 H 3.361928 7.264606 8.658301 7.724210 5.755657 44 H 7.321725 2.102269 2.148518 12.603779 4.910089 45 H 4.100910 8.245154 9.945283 5.638849 7.038435 46 H 2.461048 6.383023 8.545044 5.654548 5.008128 47 H 5.844815 9.812781 11.704408 3.497487 8.886347 48 H 4.853834 8.324296 10.556836 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821143 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895318 18 C 3.667856 4.465133 5.896802 4.266640 2.218643 19 C 4.455976 4.380382 2.452260 4.841791 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485170 6.150278 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164345 6.528273 24 C 4.932430 5.641409 7.049971 5.295437 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687643 8.310163 6.611692 4.721863 27 C 5.227046 6.045788 7.131981 5.283656 4.131765 28 C 7.355671 7.865536 9.434807 7.672024 5.972255 29 C 6.590749 7.325668 8.410755 6.556571 5.515998 30 C 7.549329 8.154407 9.488154 7.656206 6.312976 31 C 8.920764 9.492365 10.793643 8.952377 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173022 5.056530 3.427958 5.629169 6.493660 41 H 5.621537 5.718176 3.426278 5.354412 7.007205 42 H 4.941371 2.866120 3.708871 6.203380 5.552243 43 H 4.942717 5.336944 7.144159 5.843054 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034381 45 H 6.337550 6.752532 8.532584 6.954179 4.842847 46 H 4.582163 5.547602 6.332903 4.472202 3.733362 47 H 8.292694 8.715606 10.397213 8.667873 6.866073 48 H 7.060872 7.837429 8.700664 6.854972 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127123 6.924969 4.114129 4.741284 22 C 6.649442 7.239774 1.376703 8.010792 8.519383 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941634 7.779525 1.463879 9.287645 9.147623 25 C 4.567219 4.128239 7.414610 5.156642 4.759713 26 C 9.123941 9.107441 2.503358 10.490180 10.477688 27 C 8.196525 7.623510 2.482287 9.483031 8.981761 28 C 10.336045 10.121249 3.772444 11.691498 11.500143 29 C 9.523870 8.803098 3.759310 10.793020 10.149140 30 C 10.524805 9.993369 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693944 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699608 5.457699 5.719010 34 H 2.952236 4.199340 4.726888 4.237147 5.201588 35 H 4.537992 3.777441 4.084468 5.554294 4.932954 36 H 3.347811 2.966997 5.334127 4.131388 3.813414 37 H 4.555317 4.597673 4.284891 5.519711 5.551002 38 H 3.973711 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148372 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883595 3.402243 1.083672 42 H 3.308064 4.620577 7.161971 3.951121 5.121114 43 H 7.562600 8.271627 2.221464 8.915803 9.539927 44 H 5.448552 4.657881 8.147885 5.913413 5.173085 45 H 9.206933 9.459396 2.733616 10.582664 10.810465 46 H 7.470056 6.706892 2.674743 8.704359 8.043632 47 H 11.248069 11.131794 4.647523 12.615408 12.512363 48 H 9.895626 8.926782 4.628929 11.105508 10.232288 21 22 23 24 25 21 C 0.000000 22 C 6.830746 0.000000 23 C 4.712843 8.830751 0.000000 24 C 8.028484 2.531810 9.800410 0.000000 25 C 2.088018 7.664153 5.218719 8.241951 0.000000 26 C 8.987518 3.009875 11.079731 1.404596 9.261168 27 C 8.382418 3.777857 9.803273 1.404065 8.287746 28 C 10.113055 4.392573 12.197018 2.426398 10.192296 29 C 9.577444 4.954255 11.044864 2.426744 9.312700 30 C 10.389898 5.209895 12.190080 2.806824 10.223384 31 C 11.663680 6.608817 13.463968 4.230180 11.362727 32 H 4.769409 4.220695 4.865209 5.680620 5.927805 33 H 3.261398 3.777077 6.106433 4.772434 3.893303 34 H 2.650050 4.435216 5.188767 6.037586 4.135317 35 H 6.311294 4.899356 5.688811 4.866764 6.504447 36 H 5.949567 5.809697 4.298592 6.363690 6.447186 37 H 6.865292 4.714221 5.933426 5.295521 7.529824 38 H 3.739955 5.586809 5.063452 5.680930 3.226358 39 H 4.611132 7.203522 3.373346 7.386071 4.187608 40 H 4.581818 8.530250 2.162902 10.014641 5.867474 41 H 5.565296 9.384210 2.144957 9.807370 5.254103 42 H 1.081383 6.873570 4.810227 8.374188 3.149091 43 H 7.545241 1.080708 9.798920 2.938023 8.440646 44 H 3.132582 8.506064 5.763957 8.849566 1.081013 45 H 8.994423 2.702597 11.292868 2.164341 9.474763 46 H 7.864532 4.051346 8.925973 2.148186 7.686429 47 H 10.907919 5.048940 13.172291 3.409714 11.036795 48 H 10.014484 5.899607 11.226342 3.410425 9.560118 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404911 1.403671 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747269 5.236945 6.895108 6.474609 7.219557 34 H 6.980637 6.633671 8.245480 7.953393 8.685369 35 H 6.244791 4.596371 7.173095 5.787500 6.985135 36 H 7.692340 6.284748 8.739639 7.524229 8.673952 37 H 6.527713 5.374635 7.590553 6.620333 7.638496 38 H 6.927990 5.495879 7.831760 6.592439 7.692280 39 H 8.742115 7.057000 9.650031 8.146782 9.392432 40 H 11.161099 10.312259 12.409103 11.648396 12.641516 41 H 11.164507 9.507710 12.112986 10.597555 11.862540 42 H 9.276521 8.867809 10.477190 10.116244 10.869277 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867953 8.764427 10.700667 9.687600 10.624597 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410531 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545935 3.311438 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218726 3.060421 4.287585 4.715481 0.000000 36 H 9.943749 2.496138 4.740886 4.513054 1.773174 37 H 8.929341 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561922 3.493684 3.465308 39 H 10.550899 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536960 6.138541 4.707789 6.437471 41 H 13.013022 5.810847 6.567360 6.204316 5.485125 42 H 12.187019 4.674183 3.656002 2.544585 6.692942 43 H 6.607763 5.156996 4.584944 5.190092 5.964492 44 H 11.681362 6.870150 4.781387 5.187322 7.118428 45 H 4.579977 6.829742 5.822054 6.887359 6.744357 46 H 4.593724 5.575012 4.866894 6.222504 3.671446 47 H 2.674471 8.946557 7.720728 9.031966 8.214237 48 H 2.673212 8.048979 7.046030 8.555313 5.969179 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944863 6.183327 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977078 4.550392 5.269133 4.181272 43 H 6.856008 5.696108 6.559569 8.254975 9.369634 44 H 7.140047 8.291946 3.748266 4.555940 6.652985 45 H 8.034727 6.818864 7.355856 9.205084 11.167747 46 H 5.409721 4.672029 4.714822 6.089711 9.581673 47 H 9.745070 8.545809 8.813019 10.686415 13.296517 48 H 7.740586 6.970203 6.780468 8.170884 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034408 0.000000 43 H 10.423557 7.522593 0.000000 44 H 5.465125 4.165545 9.284432 0.000000 45 H 11.571697 9.171303 2.215356 10.154942 0.000000 46 H 8.520418 8.398572 4.799545 8.139905 4.297837 47 H 13.147965 11.231718 4.669500 11.549611 2.454409 48 H 10.575666 10.629209 6.335631 9.837444 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976319767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000004147 -0.000002016 2 9 -0.000000170 -0.000003031 -0.000001933 3 9 0.000000234 0.000001953 -0.000002429 4 8 0.000000157 0.000001842 0.000000728 5 7 -0.000000099 -0.000001519 0.000002864 6 7 0.000000162 -0.000000221 -0.000001236 7 7 -0.000000254 0.000000334 0.000004274 8 7 -0.000000393 -0.000001525 0.000004989 9 7 0.000000212 0.000003329 0.000002415 10 6 -0.000000031 0.000000023 -0.000000324 11 6 -0.000000004 -0.000000432 -0.000002380 12 6 -0.000000181 -0.000001951 0.000001304 13 6 0.000000087 0.000000604 -0.000001018 14 6 0.000000279 0.000001472 -0.000003808 15 6 -0.000000065 -0.000001394 -0.000001803 16 6 0.000000110 -0.000000937 -0.000001726 17 6 0.000000215 0.000002593 -0.000000562 18 6 -0.000000073 -0.000001512 -0.000000854 19 6 -0.000000078 -0.000000601 -0.000002214 20 6 0.000000442 0.000003137 -0.000001061 21 6 -0.000000536 -0.000002610 0.000003625 22 6 -0.000000269 -0.000003655 -0.000001301 23 6 0.000000235 0.000001556 -0.000002066 24 6 -0.000000045 -0.000000509 -0.000000068 25 6 -0.000000057 -0.000000124 0.000005577 26 6 -0.000000266 -0.000001752 0.000000214 27 6 0.000000040 0.000001695 0.000000242 28 6 -0.000000191 -0.000000795 0.000001151 29 6 0.000000061 0.000002699 0.000000610 30 6 0.000000062 0.000001477 0.000001266 31 6 0.000000449 0.000002526 0.000001709 32 1 -0.000000043 -0.000001741 -0.000003179 33 1 -0.000000248 -0.000001973 0.000001973 34 1 -0.000000343 -0.000003417 0.000000560 35 1 0.000000371 0.000002740 -0.000002988 36 1 0.000000371 0.000002103 -0.000004195 37 1 0.000000312 0.000001054 -0.000005286 38 1 0.000000090 0.000001918 0.000002181 39 1 0.000000301 0.000003821 0.000000098 40 1 -0.000000082 -0.000001827 -0.000002862 41 1 0.000000471 0.000004718 -0.000000838 42 1 -0.000000512 -0.000004096 0.000002706 43 1 -0.000000451 -0.000004979 -0.000001088 44 1 -0.000000156 0.000001184 0.000006806 45 1 -0.000000301 -0.000003442 -0.000000006 46 1 0.000000264 0.000002673 -0.000000201 47 1 -0.000000177 -0.000001711 0.000001218 48 1 0.000000389 0.000004452 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006806 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000047 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.68D-11 DEPred=-1.78D-12 R=-9.47D+00 Trust test=-9.47D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.39230470D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -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 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.388869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561558 -1.046821 1.719228 3 9 0 -6.947960 -0.992620 -1.521397 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256765 1.996807 0.866900 6 7 0 1.600790 -1.023311 0.196126 7 7 0 -2.030649 2.790690 -0.215344 8 7 0 -3.938272 3.410147 0.846284 9 7 0 8.794284 0.587416 -1.735571 10 6 0 -1.523847 -0.145814 -0.105967 11 6 0 -0.842236 -1.501018 0.250457 12 6 0 -1.428043 0.829450 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517352 -1.309155 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034816 0.121719 20 6 0 -4.766101 -0.362166 -2.155099 21 6 0 -3.399939 2.371778 1.469664 22 6 0 2.418163 -1.093337 2.365034 23 6 0 -5.660591 -0.795967 -1.188476 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068443 3.618054 -0.172508 26 6 0 5.138316 -0.426534 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369649 -0.127737 0.707302 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336301 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388114 1.150031 1.199535 34 1 0 -1.755024 0.369029 2.022854 35 1 0 -0.120091 -1.965633 -1.733754 36 1 0 -1.752159 -2.572910 -1.399520 37 1 0 -0.343171 -3.381839 -0.694655 38 1 0 -1.067676 1.334295 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369979 0.872875 41 1 0 -5.106237 -0.186498 -3.168900 42 1 0 -3.783538 1.870530 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189158 4.403554 -0.905315 45 1 0 5.064207 -0.543964 2.339122 46 1 0 3.253682 -0.528101 -1.558717 47 1 0 7.242961 -0.014507 1.340709 48 1 0 5.450960 0.006075 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805592 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557248 5.835109 4.799834 2.196684 9 N 9.349212 12.933413 15.822788 9.619164 11.440494 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116257 6.372200 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342718 5.732532 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581921 21 C 5.764467 3.431505 5.731847 4.208837 1.345650 22 C 1.710372 6.014673 10.140944 5.030372 5.800719 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131278 5.174387 6.776323 25 C 6.931904 5.057953 6.174825 4.064918 2.089888 26 C 4.687811 8.733906 12.415669 6.486569 7.792068 27 C 4.985240 8.162212 11.110557 5.013046 7.061834 28 C 6.062721 10.024848 13.530478 7.443848 8.885616 29 C 6.297772 9.529275 12.338071 6.195648 8.250233 30 C 6.763725 10.391630 13.503820 7.325943 9.099164 31 C 8.182439 11.784236 14.765685 8.563774 10.369617 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900120 2.520075 5.199011 36 H 4.846371 3.915285 5.432175 3.124238 5.125779 37 H 3.965028 4.651576 7.072137 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016775 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637911 2.992527 5.760321 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059852 6.589618 44 H 7.884497 6.060817 6.605062 4.668828 3.130900 45 H 4.405046 8.662618 12.625255 6.917915 7.887939 46 H 4.927941 7.580335 10.212281 4.181627 6.528691 47 H 6.755972 10.860321 14.509673 8.450713 9.721866 48 H 7.127422 10.038426 12.483574 6.420991 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150995 13.294802 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489886 4.477505 5.836094 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545997 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976527 5.407414 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490342 8.878688 2.539500 16 C 5.548836 4.139089 4.254085 12.994161 2.566538 17 C 5.484105 3.630465 4.466747 12.256803 2.548544 18 C 1.377974 6.117374 7.906019 6.863426 4.428345 19 C 6.873089 5.025308 4.696937 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600064 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444839 7.936765 7.764973 4.747956 23 C 7.395706 5.194956 4.979762 14.531224 4.325179 24 C 2.452685 6.938162 8.890291 5.399670 5.567447 25 C 6.593928 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995544 9.862952 4.835584 6.807057 27 C 2.837452 6.983328 9.106193 4.835969 5.722199 28 C 4.879075 8.940554 10.899045 3.515384 7.935302 29 C 4.221949 8.043979 10.216553 3.514522 7.022650 30 C 5.079089 8.969865 11.069530 2.592847 8.037529 31 C 6.469239 10.143234 12.273212 1.169490 9.363322 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112231 2.718744 4.223332 9.656491 2.161814 34 H 4.066575 3.309070 3.924192 11.200953 2.202359 35 H 2.752061 5.345878 7.080545 9.272763 2.816375 36 H 4.023632 5.499821 6.754236 11.014901 2.759747 37 H 3.183572 6.416965 7.837750 10.016564 3.494626 38 H 3.848402 2.036545 4.123305 9.901450 1.933710 39 H 5.242443 3.559116 4.831460 11.546912 2.716139 40 H 7.614854 5.836199 5.196409 15.126031 4.720002 41 H 7.550355 5.200614 5.515588 13.995637 4.713463 42 H 6.480330 3.238616 2.156081 13.286131 3.897749 43 H 3.361928 7.264602 8.658296 7.724211 5.755655 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245132 9.945259 5.638850 7.038426 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844814 9.812761 11.704388 3.497487 8.886340 48 H 4.853834 8.324307 10.556847 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795742 5.164347 6.528273 24 C 4.932429 5.641404 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180391 26 C 6.160018 6.687632 8.310158 6.611696 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865526 9.434802 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556570 5.515998 30 C 7.549329 8.154402 9.488152 7.656207 6.312976 31 C 8.920765 9.492362 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056529 3.427959 5.629172 6.493660 41 H 5.621537 5.718177 3.426277 5.354413 7.007205 42 H 4.941369 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234649 7.034380 45 H 6.337550 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547611 6.332909 4.472197 3.733362 47 H 8.292694 8.715593 10.397207 8.667878 6.866072 48 H 7.060872 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402130 4.127122 6.924965 4.114125 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779524 1.463879 9.287644 9.147623 25 C 4.567216 4.128238 7.414606 5.156639 4.759712 26 C 9.123936 9.107436 2.503358 10.490176 10.477684 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336041 10.121245 3.772444 11.691495 11.500140 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838380 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347813 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284893 5.519713 5.551003 38 H 3.973710 2.853335 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308059 4.620575 7.161967 3.951116 5.121111 43 H 7.562597 8.271625 2.221464 8.915801 9.539925 44 H 5.448549 4.657881 8.147881 5.913410 5.173084 45 H 9.206926 9.459389 2.733616 10.582658 10.810459 46 H 7.470061 6.706899 2.674743 8.704364 8.043639 47 H 11.248064 11.131789 4.647522 12.615403 12.512358 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712840 8.830749 0.000000 24 C 8.028479 2.531810 9.800409 0.000000 25 C 2.088018 7.664148 5.218717 8.241946 0.000000 26 C 8.987504 3.009875 11.079727 1.404596 9.261152 27 C 8.382423 3.777856 9.803275 1.404065 8.287752 28 C 10.113042 4.392573 12.197015 2.426397 10.192281 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389893 5.209895 12.190080 2.806824 10.223379 31 C 11.663675 6.608817 13.463969 4.230180 11.362722 32 H 4.769407 4.220695 4.865209 5.680620 5.927803 33 H 3.261399 3.777072 6.106433 4.772428 3.893303 34 H 2.650050 4.435211 5.188767 6.037581 4.135317 35 H 6.311293 4.899357 5.688813 4.866765 6.504447 36 H 5.949566 5.809698 4.298594 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295524 7.529824 38 H 3.739955 5.586807 5.063452 5.680926 3.226358 39 H 4.611132 7.203521 3.373345 7.386071 4.187608 40 H 4.581814 8.530248 2.162902 10.014640 5.867471 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873565 4.810224 8.374183 3.149091 43 H 7.545235 1.080707 9.798918 2.938022 8.440641 44 H 3.132582 8.506060 5.763955 8.849562 1.081013 45 H 8.994402 2.702597 11.292862 2.164341 9.474739 46 H 7.864544 4.051346 8.925979 2.148186 7.686446 47 H 10.907901 5.048940 13.172286 3.409714 11.036774 48 H 10.014493 5.899607 11.226346 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747256 5.236948 6.895096 6.474611 7.219551 34 H 6.980626 6.633671 8.245470 7.953393 8.685364 35 H 6.244794 4.596370 7.173098 5.787499 6.985137 36 H 7.692343 6.284746 8.739642 7.524228 8.673954 37 H 6.527721 5.374632 7.590561 6.620331 7.638499 38 H 6.927980 5.495883 7.831751 6.592442 7.692277 39 H 8.742111 7.057004 9.650028 8.146786 9.392431 40 H 11.161096 10.312260 12.409100 11.648397 12.641515 41 H 11.164504 9.507713 12.112983 10.597558 11.862540 42 H 9.276508 8.867812 10.477178 10.116246 10.869273 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867937 8.764434 10.700651 9.687606 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311438 0.000000 34 H 10.061427 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943751 2.496138 4.740885 4.513054 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311897 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013023 5.810846 6.567360 6.204317 5.485127 42 H 12.187015 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190086 5.964492 44 H 11.681358 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822034 6.887343 6.744361 46 H 4.593725 5.575011 4.866904 6.222510 3.671441 47 H 2.674472 8.946558 7.720712 9.031953 8.214241 48 H 2.673213 8.048979 7.046036 8.555316 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717251 2.499215 4.300357 42 H 6.157313 6.977075 4.550391 5.269132 4.181266 43 H 6.856009 5.696110 6.559566 8.254974 9.369631 44 H 7.140047 8.291946 3.748266 4.555941 6.652981 45 H 8.034732 6.818876 7.355841 9.205077 11.167742 46 H 5.409717 4.672020 4.714836 6.089719 9.581677 47 H 9.745074 8.545819 8.813006 10.686409 13.296513 48 H 7.740583 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571690 9.171283 2.215357 10.154917 0.000000 46 H 8.520424 8.398582 4.799544 8.139924 4.297837 47 H 13.147960 11.231702 4.669500 11.549589 2.454409 48 H 10.575672 10.629217 6.335631 9.837458 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8979141721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000004136 -0.000001983 2 9 -0.000000201 -0.000003053 -0.000001918 3 9 0.000000240 0.000001955 -0.000002422 4 8 0.000000086 0.000001832 0.000000706 5 7 -0.000000008 -0.000001536 0.000002855 6 7 0.000000152 -0.000000215 -0.000001202 7 7 -0.000000353 0.000000381 0.000004300 8 7 -0.000000381 -0.000001548 0.000005008 9 7 0.000000293 0.000003313 0.000002373 10 6 0.000000005 0.000000037 -0.000000292 11 6 0.000000009 -0.000000526 -0.000002404 12 6 -0.000000181 -0.000001967 0.000001329 13 6 0.000000104 0.000000599 -0.000001049 14 6 0.000000265 0.000001479 -0.000003803 15 6 -0.000000087 -0.000001370 -0.000001835 16 6 0.000000129 -0.000000940 -0.000001762 17 6 0.000000201 0.000002587 -0.000000541 18 6 -0.000000076 -0.000001501 -0.000000849 19 6 -0.000000082 -0.000000607 -0.000002165 20 6 0.000000466 0.000003134 -0.000001045 21 6 -0.000000649 -0.000002561 0.000003647 22 6 -0.000000248 -0.000003655 -0.000001326 23 6 0.000000245 0.000001563 -0.000002111 24 6 0.000000017 -0.000000519 -0.000000032 25 6 0.000000029 -0.000000169 0.000005549 26 6 -0.000000270 -0.000001716 0.000000116 27 6 0.000000104 0.000001690 0.000000234 28 6 -0.000000200 -0.000000782 0.000001078 29 6 0.000000143 0.000002694 0.000000671 30 6 0.000000162 0.000001472 0.000001204 31 6 0.000000088 0.000002510 0.000001885 32 1 -0.000000033 -0.000001755 -0.000003180 33 1 -0.000000255 -0.000001963 0.000001973 34 1 -0.000000349 -0.000003387 0.000000556 35 1 0.000000373 0.000002746 -0.000002989 36 1 0.000000369 0.000002103 -0.000004198 37 1 0.000000310 0.000001058 -0.000005290 38 1 0.000000095 0.000001921 0.000002165 39 1 0.000000326 0.000003834 0.000000089 40 1 -0.000000068 -0.000001824 -0.000002864 41 1 0.000000453 0.000004716 -0.000000847 42 1 -0.000000487 -0.000004068 0.000002682 43 1 -0.000000441 -0.000004990 -0.000001084 44 1 -0.000000176 0.000001204 0.000006802 45 1 -0.000000300 -0.000003465 0.000000015 46 1 0.000000271 0.000002691 -0.000000209 47 1 -0.000000181 -0.000001722 0.000001196 48 1 0.000000385 0.000004457 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006802 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000041 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.82D-11 DEPred=-1.39D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.68584731D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 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-0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.782226D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456002 2.590359 2 9 0 -3.561556 -1.046824 1.719229 3 9 0 -6.947961 -0.992621 -1.521394 4 8 0 -0.807810 0.398149 -1.194914 5 7 0 -2.256764 1.996808 0.866898 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030648 2.790689 -0.215348 8 7 0 -3.938270 3.410150 0.846281 9 7 0 8.794284 0.587418 -1.735569 10 6 0 -1.523848 -0.145814 -0.105967 11 6 0 -0.842236 -1.501018 0.250457 12 6 0 -1.428043 0.829451 1.089770 13 6 0 -2.985934 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970513 15 6 0 0.517352 -1.309155 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895050 1.030122 19 6 0 -5.271887 -1.034817 0.121721 20 6 0 -4.766103 -0.362166 -2.155097 21 6 0 -3.399937 2.371781 1.469661 22 6 0 2.418163 -1.093339 2.365033 23 6 0 -5.660592 -0.795968 -1.188474 24 6 0 3.998430 -0.576513 0.455660 25 6 0 -3.068441 3.618054 -0.172512 26 6 0 5.138316 -0.426538 1.262541 27 6 0 4.131929 -0.414764 -0.932654 28 6 0 6.369650 -0.127740 0.707303 29 6 0 5.358909 -0.115969 -1.500378 30 6 0 6.490981 0.030041 -0.683438 31 6 0 7.755489 0.336303 -1.260644 32 1 0 -1.480910 -1.969991 1.007473 33 1 0 -0.388114 1.150030 1.199534 34 1 0 -1.755025 0.369030 2.022853 35 1 0 -0.120090 -1.965633 -1.733755 36 1 0 -1.752159 -2.572911 -1.399520 37 1 0 -0.343171 -3.381839 -0.694655 38 1 0 -1.067677 1.334294 -1.263732 39 1 0 -2.718111 0.171288 -2.524767 40 1 0 -5.976005 -1.369981 0.872878 41 1 0 -5.106240 -0.186498 -3.168898 42 1 0 -3.783536 1.870534 2.347723 43 1 0 3.092350 -1.056912 3.208878 44 1 0 -3.189156 4.403554 -0.905320 45 1 0 5.064208 -0.543972 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242962 -0.014514 1.340710 48 1 0 5.450959 0.006084 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750075 4.687464 0.000000 4 O 4.497808 4.261842 6.304149 0.000000 5 N 4.899468 3.419451 6.053756 2.984333 0.000000 6 N 2.573566 5.382398 8.719631 3.123602 4.944873 7 N 5.805594 4.562102 6.340281 2.859918 1.361114 8 N 6.986645 4.557254 5.835111 4.799834 2.196684 9 N 9.349212 12.933412 15.822790 9.619165 11.440492 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116256 6.372201 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291450 9.970651 4.342720 5.732532 19 C 6.532889 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431510 5.731848 4.208837 1.345650 22 C 1.710372 6.014671 10.140944 5.030374 5.800721 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679270 11.131279 5.174389 6.776322 25 C 6.931906 5.057957 6.174827 4.064917 2.089888 26 C 4.687810 8.733905 12.415669 6.486571 7.792069 27 C 4.985240 8.162211 11.110558 5.013045 7.061831 28 C 6.062721 10.024847 13.530479 7.443851 8.885617 29 C 6.297772 9.529274 12.338072 6.195648 8.250230 30 C 6.763725 10.391629 13.503821 7.325944 9.099162 31 C 8.182439 11.784235 14.765686 8.563775 10.369615 32 H 2.792864 2.384936 6.102382 3.303280 4.044404 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315250 6.432913 3.354414 2.058552 35 H 4.442483 4.960947 6.900121 2.520074 5.199010 36 H 4.846371 3.915285 5.432176 3.124237 5.125779 37 H 3.965027 4.651574 7.072137 3.841154 5.918626 38 H 5.097771 4.559300 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879273 40 H 6.953922 2.578818 2.611444 5.840572 5.016778 41 H 8.319628 5.198076 2.599239 4.766018 5.401295 42 H 5.637913 2.992534 5.760322 4.855218 2.130686 43 H 2.443901 6.818623 11.098985 6.059854 6.589620 44 H 7.884499 6.060821 6.605064 4.668827 3.130900 45 H 4.405045 8.662617 12.625255 6.917918 7.887942 46 H 4.927941 7.580334 10.212281 4.181625 6.528686 47 H 6.755972 10.860320 14.509674 8.450717 9.721867 48 H 7.127422 10.038425 12.483575 6.420990 8.672661 6 7 8 9 10 6 N 0.000000 7 N 5.282352 0.000000 8 N 7.124566 2.269319 0.000000 9 N 7.620515 11.150992 13.294799 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608350 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976528 5.407413 6.876423 10.042901 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139092 4.254089 12.994161 2.566538 17 C 5.484106 3.630465 4.466747 12.256805 2.548544 18 C 1.377974 6.117374 7.906019 6.863426 4.428345 19 C 6.873089 5.025310 4.696941 14.280698 3.858752 20 C 6.819287 4.602808 4.891211 13.600066 3.841609 21 C 6.177039 2.211265 1.325373 12.734068 3.512920 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531225 4.325179 24 C 2.452685 6.938161 8.890290 5.399670 5.567448 25 C 6.593927 1.327924 1.355642 12.343101 4.069018 26 C 3.742655 7.995546 9.862954 4.835584 6.807059 27 C 2.837452 6.983324 9.106189 4.835969 5.722198 28 C 4.879075 8.940555 10.899045 3.515384 7.935303 29 C 4.221949 8.043974 10.216548 3.514522 7.022650 30 C 5.079089 8.969864 11.069528 2.592847 8.037529 31 C 6.469239 10.143231 12.273209 1.169490 9.363323 32 H 3.324359 4.945865 5.916968 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656489 2.161814 34 H 4.066576 3.309070 3.924193 11.200953 2.202359 35 H 2.752061 5.345877 7.080545 9.272763 2.816375 36 H 4.023632 5.499821 6.754237 11.014902 2.759747 37 H 3.183573 6.416964 7.837751 10.016565 3.494626 38 H 3.848402 2.036544 4.123304 9.901451 1.933710 39 H 5.242445 3.559114 4.831458 11.546914 2.716139 40 H 7.614853 5.836202 5.196414 15.126031 4.720002 41 H 7.550356 5.200612 5.515586 13.995639 4.713463 42 H 6.480330 3.238616 2.156082 13.286129 3.897750 43 H 3.361927 7.264604 8.658298 7.724210 5.755656 44 H 7.321722 2.102269 2.148518 12.603771 4.910089 45 H 4.100910 8.245136 9.945263 5.638850 7.038428 46 H 2.461048 6.383032 8.545053 5.654549 5.008133 47 H 5.844814 9.812764 11.704389 3.497487 8.886342 48 H 4.853834 8.324301 10.556841 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647758 1.396625 3.591186 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842314 20 C 4.741351 4.805388 2.441104 4.652803 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150276 4.791930 2.435334 23 C 5.077812 5.074135 2.795741 5.164348 6.528273 24 C 4.932430 5.641404 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687633 8.310159 6.611695 4.721862 27 C 5.227046 6.045788 7.131983 5.283655 4.131765 28 C 7.355671 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325668 8.410757 6.556571 5.515998 30 C 7.549329 8.154402 9.488153 7.656208 6.312976 31 C 8.920765 9.492361 10.793643 8.952380 7.719245 32 H 1.095862 2.801150 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642748 34 H 2.733433 1.090664 2.894042 4.204478 3.055638 35 H 2.162049 4.182765 3.502189 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893884 2.131670 3.594002 4.909475 40 H 5.173023 5.056530 3.427959 5.629172 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007206 42 H 4.941371 2.866121 3.708869 6.203381 5.552242 43 H 4.942717 5.336941 7.144157 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234648 7.034380 45 H 6.337549 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547607 6.332908 4.472199 3.733362 47 H 8.292694 8.715594 10.397208 8.667877 6.866072 48 H 7.060873 7.837431 8.700668 6.854971 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127121 6.924965 4.114128 4.741281 22 C 6.649439 7.239774 1.376703 8.010789 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779526 1.463879 9.287644 9.147624 25 C 4.567219 4.128237 7.414605 5.156643 4.759712 26 C 9.123936 9.107438 2.503358 10.490176 10.477686 27 C 8.196526 7.623514 2.482287 9.483033 8.981764 28 C 10.336041 10.121247 3.772444 11.691495 11.500142 29 C 9.523871 8.803102 3.759309 10.793021 10.149144 30 C 10.524803 9.993370 4.270600 11.838381 11.359645 31 C 11.873926 11.218382 5.693944 13.172070 12.572914 32 H 2.772134 3.861111 4.307454 4.003824 4.835229 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952235 4.199340 4.726884 4.237146 5.201587 35 H 4.537994 3.777444 4.084469 5.554297 4.932957 36 H 3.347813 2.966999 5.334128 4.131391 3.813416 37 H 4.555318 4.597675 4.284893 5.519713 5.551004 38 H 3.973711 2.853334 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153577 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308063 4.620575 7.161967 3.951119 5.121111 43 H 7.562596 8.271626 2.221464 8.915800 9.539925 44 H 5.448553 4.657880 8.147880 5.913414 5.173084 45 H 9.206926 9.459391 2.733616 10.582658 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043639 47 H 11.248064 11.131791 4.647522 12.615403 12.512360 48 H 9.895628 8.926789 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712842 8.830749 0.000000 24 C 8.028479 2.531809 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241945 0.000000 26 C 8.987506 3.009875 11.079728 1.404596 9.261153 27 C 8.382419 3.777856 9.803276 1.404065 8.287748 28 C 10.113042 4.392573 12.197016 2.426397 10.192282 29 C 9.577443 4.954255 11.044867 2.426744 9.312700 30 C 10.389892 5.209895 12.190081 2.806824 10.223377 31 C 11.663673 6.608817 13.463970 4.230180 11.362719 32 H 4.769409 4.220694 4.865208 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772427 3.893303 34 H 2.650050 4.435213 5.188766 6.037581 4.135317 35 H 6.311294 4.899356 5.688814 4.866765 6.504446 36 H 5.949567 5.809697 4.298594 6.363691 6.447185 37 H 6.865292 4.714222 5.933427 5.295524 7.529824 38 H 3.739954 5.586808 5.063452 5.680927 3.226357 39 H 4.611130 7.203523 3.373345 7.386073 4.187606 40 H 4.581818 8.530247 2.162903 10.014639 5.867475 41 H 5.565293 9.384210 2.144957 9.807371 5.254101 42 H 1.081383 6.873567 4.810225 8.374183 3.149091 43 H 7.545237 1.080707 9.798918 2.938022 8.440643 44 H 3.132581 8.506061 5.763957 8.849560 1.081013 45 H 8.994405 2.702596 11.292863 2.164341 9.474742 46 H 7.864539 4.051345 8.925979 2.148186 7.686438 47 H 10.907903 5.048939 13.172287 3.409714 11.036776 48 H 10.014488 5.899607 11.226347 3.410425 9.560124 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747257 5.236945 6.895096 6.474608 7.219550 34 H 6.980627 6.633670 8.245471 7.953392 8.685364 35 H 6.244793 4.596371 7.173098 5.787500 6.985137 36 H 7.692342 6.284747 8.739642 7.524229 8.673954 37 H 6.527719 5.374634 7.590560 6.620333 7.638499 38 H 6.927982 5.495882 7.831753 6.592441 7.692277 39 H 8.742113 7.057005 9.650030 8.146787 9.392434 40 H 11.161095 10.312260 12.409100 11.648397 12.641515 41 H 11.164506 9.507715 12.112985 10.597560 11.862543 42 H 9.276509 8.867810 10.477178 10.116244 10.869271 43 H 2.893368 4.318027 4.226337 5.310343 5.280368 44 H 9.867938 8.764429 10.700652 9.687600 10.624589 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545929 3.311438 0.000000 34 H 10.061427 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715482 0.000000 36 H 9.943751 2.496138 4.740885 4.513055 1.773174 37 H 8.929346 2.486968 4.912007 4.842232 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550902 4.311898 4.500805 4.652686 3.455697 40 H 14.000616 4.536959 6.138541 4.707788 6.437474 41 H 13.013025 5.810846 6.567360 6.204315 5.485129 42 H 12.187013 4.674183 3.656003 2.544585 6.692943 43 H 6.607763 5.156996 4.584941 5.190088 5.964492 44 H 11.681355 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822037 6.887346 6.744360 46 H 4.593725 5.575011 4.866900 6.222508 3.671443 47 H 2.674472 8.946557 7.720713 9.031954 8.214240 48 H 2.673213 8.048979 7.046032 8.555314 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944867 6.183329 5.997490 4.953118 0.000000 41 H 4.480571 6.246512 4.717250 2.499214 4.300358 42 H 6.157315 6.977078 4.550391 5.269131 4.181271 43 H 6.856008 5.696109 6.559568 8.254975 9.369630 44 H 7.140046 8.291946 3.748265 4.555938 6.652986 45 H 8.034730 6.818873 7.355845 9.205080 11.167741 46 H 5.409718 4.672024 4.714832 6.089720 9.581676 47 H 9.745074 8.545818 8.813009 10.686413 13.296512 48 H 7.740585 6.970201 6.780474 8.170892 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034404 0.000000 43 H 10.423556 7.522589 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571693 9.171286 2.215356 10.154921 0.000000 46 H 8.520425 8.398578 4.799544 8.139916 4.297837 47 H 13.147963 11.231703 4.669499 11.549591 2.454409 48 H 10.575674 10.629213 6.335630 9.837450 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977953260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2635 201. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000004130 -0.000002136 2 9 -0.000000213 -0.000002987 -0.000002117 3 9 0.000000288 0.000001971 -0.000002440 4 8 0.000000154 0.000001837 0.000000705 5 7 -0.000000416 -0.000001646 0.000003240 6 7 -0.000000224 -0.000000298 -0.000001224 7 7 -0.000000097 0.000000050 0.000004458 8 7 -0.000000297 -0.000001732 0.000005114 9 7 0.000000071 0.000003289 0.000002475 10 6 0.000000024 0.000000032 -0.000000241 11 6 0.000000135 -0.000000475 -0.000002271 12 6 -0.000000227 -0.000001835 0.000001292 13 6 0.000000058 0.000000516 -0.000000748 14 6 0.000000307 0.000001488 -0.000003782 15 6 -0.000000039 -0.000001374 -0.000001893 16 6 -0.000000111 -0.000001003 -0.000001720 17 6 0.000000327 0.000002631 -0.000000573 18 6 -0.000000111 -0.000001515 -0.000000881 19 6 0.000000135 -0.000000535 -0.000002288 20 6 0.000000218 0.000003106 -0.000001148 21 6 -0.000000195 -0.000002609 0.000003354 22 6 -0.000000335 -0.000003697 -0.000001069 23 6 0.000000211 0.000001477 -0.000001791 24 6 -0.000000051 -0.000000497 -0.000000256 25 6 -0.000000389 0.000000243 0.000005473 26 6 -0.000000055 -0.000001724 0.000000330 27 6 0.000000214 0.000001762 0.000000001 28 6 -0.000000043 -0.000000751 0.000000804 29 6 0.000000256 0.000002732 0.000000857 30 6 -0.000000027 0.000001462 0.000001197 31 6 0.000000329 0.000002505 0.000001783 32 1 -0.000000014 -0.000001733 -0.000003222 33 1 -0.000000279 -0.000001987 0.000001967 34 1 -0.000000319 -0.000003360 0.000000457 35 1 0.000000362 0.000002730 -0.000002989 36 1 0.000000352 0.000002097 -0.000004210 37 1 0.000000302 0.000001064 -0.000005305 38 1 0.000000095 0.000001929 0.000002145 39 1 0.000000383 0.000003858 0.000000018 40 1 -0.000000028 -0.000001801 -0.000002923 41 1 0.000000461 0.000004729 -0.000000895 42 1 -0.000000440 -0.000004007 0.000002549 43 1 -0.000000365 -0.000004974 -0.000001012 44 1 -0.000000158 0.000001242 0.000006751 45 1 -0.000000333 -0.000003461 0.000000103 46 1 0.000000235 0.000002662 -0.000000182 47 1 -0.000000211 -0.000001714 0.000001223 48 1 0.000000366 0.000004432 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002028 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 0.000000041 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 Trust test= 0.00D+00 RLast= 8.66D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.73048559D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 -0.00000 -0.00000 -2.87975 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00425 D9 0.01588 -0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 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0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.583097D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561559 -1.046822 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807809 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587414 -1.735573 10 6 0 -1.523847 -0.145813 -0.105965 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089773 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766099 -0.362167 -2.155100 21 6 0 -3.399941 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755490 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388116 1.150032 1.199537 34 1 0 -1.755027 0.369029 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718107 0.171288 -2.524768 40 1 0 -5.976006 -1.369980 0.872873 41 1 0 -5.106235 -0.186499 -3.168902 42 1 0 -3.783540 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403555 -0.905315 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242963 -0.014510 1.340708 48 1 0 5.450960 0.006076 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899467 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805593 4.562099 6.340280 2.859919 1.361114 8 N 6.986644 4.557249 5.835110 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619164 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755159 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431506 5.731848 4.208837 1.345650 22 C 1.710372 6.014675 10.140945 5.030372 5.800721 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931905 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792071 27 C 4.985240 8.162214 11.110556 5.013045 7.061836 28 C 6.062721 10.024850 13.530478 7.443849 8.885619 29 C 6.297772 9.529276 12.338070 6.195647 8.250235 30 C 6.763726 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784238 14.765684 8.563774 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160366 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846371 3.915284 5.432173 3.124238 5.125778 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953926 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637912 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884498 6.060818 6.605062 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917915 7.887943 46 H 4.927942 7.580336 10.212279 4.181626 6.528692 47 H 6.755973 10.860324 14.509673 8.450714 9.721869 48 H 7.127422 10.038427 12.483572 6.420990 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994161 2.566538 17 C 5.484104 3.630465 4.466748 12.256802 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600062 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531223 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995547 9.862956 4.835584 6.807058 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037529 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848402 2.036545 4.123305 9.901451 1.933710 39 H 5.242442 3.559116 4.831460 11.546910 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550354 5.200613 5.515588 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245135 9.945264 5.638850 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844815 9.812765 11.704392 3.497487 8.886341 48 H 4.853835 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672027 5.972255 29 C 6.590749 7.325672 8.410756 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458161 4.456021 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060872 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924967 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128239 7.414607 5.156640 4.759713 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803099 3.759310 10.793021 10.149142 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861111 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726886 4.237147 5.201588 35 H 4.537992 3.777440 4.084469 5.554295 4.932953 36 H 3.347812 2.966997 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951117 5.121112 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657881 8.147882 5.913411 5.173084 45 H 9.206928 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706897 2.674743 8.704363 8.043637 47 H 11.248065 11.131789 4.647523 12.615404 12.512358 48 H 9.895629 8.926786 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079727 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426398 10.192284 29 C 9.577449 4.954255 11.044865 2.426744 9.312707 30 C 10.389896 5.209895 12.190079 2.806824 10.223382 31 C 11.663678 6.608817 13.463968 4.230181 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386069 4.187608 40 H 4.581815 8.530250 2.162902 10.014641 5.867471 41 H 5.565295 9.384209 2.144957 9.807369 5.254102 42 H 1.081383 6.873568 4.810225 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938023 8.440643 44 H 3.132581 8.506061 5.763956 8.849563 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474742 46 H 7.864545 4.051346 8.925977 2.148186 7.686446 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236950 6.895099 6.474613 7.219554 34 H 6.980629 6.633674 8.245474 7.953395 8.685367 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927981 5.495884 7.831752 6.592443 7.692278 39 H 8.742110 7.057002 9.650027 8.146784 9.392430 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164503 9.507712 12.112982 10.597556 11.862539 42 H 9.276511 8.867814 10.477182 10.116249 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764435 10.700654 9.687607 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455693 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013021 5.810847 6.567360 6.204317 5.485125 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190089 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822037 6.887347 6.744360 46 H 4.593725 5.575011 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720715 9.031957 8.214240 48 H 2.673213 8.048979 7.046038 8.555319 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254973 9.369633 44 H 7.140047 8.291947 3.748266 4.555941 6.652982 45 H 8.034731 6.818874 7.355843 9.205077 11.167744 46 H 5.409716 4.672019 4.714836 6.089717 9.581676 47 H 9.745074 8.545818 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780477 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522590 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571690 9.171288 2.215357 10.154921 0.000000 46 H 8.520422 8.398583 4.799545 8.139923 4.297837 47 H 13.147959 11.231706 4.669500 11.549593 2.454409 48 H 10.575669 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977899020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2545 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 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 -0.000000323 -0.000004127 -0.000002261 2 9 -0.000000201 -0.000003010 -0.000002076 3 9 0.000000197 0.000001952 -0.000002453 4 8 0.000000123 0.000001846 0.000000721 5 7 -0.000000381 -0.000001561 0.000003155 6 7 -0.000000382 -0.000000327 -0.000001249 7 7 -0.000000041 0.000000195 0.000004256 8 7 -0.000000301 -0.000001714 0.000005081 9 7 0.000000084 0.000003275 0.000002470 10 6 -0.000000026 -0.000000018 -0.000000273 11 6 0.000000227 -0.000000459 -0.000002182 12 6 -0.000000161 -0.000001941 0.000001289 13 6 0.000000002 0.000000562 -0.000000913 14 6 0.000000277 0.000001493 -0.000003777 15 6 -0.000000095 -0.000001372 -0.000001847 16 6 0.000000102 -0.000000946 -0.000001753 17 6 0.000000345 0.000002601 -0.000000468 18 6 0.000000080 -0.000001479 -0.000000846 19 6 0.000000059 -0.000000576 -0.000002186 20 6 0.000000374 0.000003146 -0.000001160 21 6 -0.000000380 -0.000002558 0.000003455 22 6 -0.000000342 -0.000003693 -0.000001034 23 6 0.000000210 0.000001511 -0.000001920 24 6 0.000000023 -0.000000490 -0.000000202 25 6 -0.000000306 0.000000085 0.000005588 26 6 -0.000000078 -0.000001716 0.000000312 27 6 0.000000147 0.000001731 0.000000033 28 6 -0.000000118 -0.000000767 0.000000963 29 6 0.000000185 0.000002708 0.000000748 30 6 -0.000000080 0.000001432 0.000001265 31 6 0.000000480 0.000002576 0.000001707 32 1 -0.000000002 -0.000001713 -0.000003267 33 1 -0.000000310 -0.000001961 0.000001964 34 1 -0.000000322 -0.000003345 0.000000479 35 1 0.000000353 0.000002716 -0.000002989 36 1 0.000000380 0.000002090 -0.000004209 37 1 0.000000301 0.000001065 -0.000005313 38 1 0.000000100 0.000001919 0.000002159 39 1 0.000000318 0.000003835 0.000000059 40 1 -0.000000073 -0.000001819 -0.000002888 41 1 0.000000456 0.000004724 -0.000000877 42 1 -0.000000466 -0.000004019 0.000002617 43 1 -0.000000340 -0.000004974 -0.000001018 44 1 -0.000000139 0.000001194 0.000006775 45 1 -0.000000345 -0.000003469 0.000000062 46 1 0.000000222 0.000002672 -0.000000187 47 1 -0.000000204 -0.000001721 0.000001217 48 1 0.000000373 0.000004449 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000042 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 Trust test= 0.00D+00 RLast= 8.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.05799407D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.916958D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590362 2 9 0 -3.561559 -1.046823 1.719227 3 9 0 -6.947958 -0.992622 -1.521402 4 8 0 -0.807808 0.398150 -1.194910 5 7 0 -2.256767 1.996808 0.866900 6 7 0 1.600789 -1.023310 0.196128 7 7 0 -2.030650 2.790689 -0.215346 8 7 0 -3.938273 3.410149 0.846281 9 7 0 8.794282 0.587417 -1.735575 10 6 0 -1.523847 -0.145814 -0.105964 11 6 0 -0.842236 -1.501018 0.250461 12 6 0 -1.428046 0.829451 1.089773 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410793 -0.970508 15 6 0 0.517352 -1.309154 0.857988 16 6 0 -3.939318 -0.824013 0.435020 17 6 0 -3.439399 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034817 0.121716 20 6 0 -4.766098 -0.362167 -2.155101 21 6 0 -3.399941 2.371781 1.469662 22 6 0 2.418165 -1.093337 2.365035 23 6 0 -5.660589 -0.795969 -1.188479 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618054 -0.172511 26 6 0 5.138319 -0.426543 1.262539 27 6 0 4.131927 -0.414760 -0.932654 28 6 0 6.369651 -0.127746 0.707299 29 6 0 5.358907 -0.115966 -1.500379 30 6 0 6.490980 0.030040 -0.683442 31 6 0 7.755488 0.336302 -1.260648 32 1 0 -1.480910 -1.969989 1.007478 33 1 0 -0.388117 1.150032 1.199538 34 1 0 -1.755028 0.369031 2.022855 35 1 0 -0.120091 -1.965634 -1.733750 36 1 0 -1.752159 -2.572912 -1.399514 37 1 0 -0.343170 -3.381839 -0.694649 38 1 0 -1.067676 1.334294 -1.263730 39 1 0 -2.718106 0.171287 -2.524767 40 1 0 -5.976006 -1.369981 0.872872 41 1 0 -5.106233 -0.186499 -3.168902 42 1 0 -3.783540 1.870534 2.347723 43 1 0 3.092352 -1.056909 3.208879 44 1 0 -3.189158 4.403554 -0.905319 45 1 0 5.064212 -0.543981 2.339120 46 1 0 3.253678 -0.528087 -1.558715 47 1 0 7.242965 -0.014523 1.340705 48 1 0 5.450955 0.006091 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750078 4.687464 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899469 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719629 3.123599 4.944874 7 N 5.805594 4.562100 6.340279 2.859919 1.361114 8 N 6.986646 4.557252 5.835111 4.799835 2.196684 9 N 9.349213 12.933415 15.822785 9.619162 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910068 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116254 6.372198 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980826 4.315692 16 C 5.210254 1.357031 3.592761 3.735868 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291453 9.970651 4.342717 5.732535 19 C 6.532892 2.340386 2.347517 4.869795 4.340161 20 C 7.367164 4.114619 2.357872 4.143442 4.581921 21 C 5.764471 3.431509 5.731849 4.208838 1.345650 22 C 1.710372 6.014676 10.140947 5.030372 5.800723 23 C 7.480921 3.594943 1.344183 4.997544 4.859032 24 C 3.975589 7.679273 11.131277 5.174386 6.776325 25 C 6.931906 5.057956 6.174826 4.064918 2.089888 26 C 4.687811 8.733910 12.415670 6.486570 7.792076 27 C 4.985240 8.162212 11.110554 5.013041 7.061831 28 C 6.062722 10.024851 13.530478 7.443849 8.885623 29 C 6.297773 9.529274 12.338067 6.195643 8.250230 30 C 6.763726 10.391631 13.503817 7.325941 9.099165 31 C 8.182440 11.784238 14.765682 8.563772 10.369619 32 H 2.792864 2.384937 6.102384 3.303280 4.044403 33 H 3.169924 3.894482 7.417951 2.544572 2.078348 34 H 3.160369 2.315251 6.432914 3.354413 2.058551 35 H 4.442483 4.960944 6.900117 2.520075 5.199011 36 H 4.846371 3.915281 5.432173 3.124239 5.125779 37 H 3.965026 4.651573 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953927 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198075 2.599239 4.766018 5.401295 42 H 5.637916 2.992533 5.760324 4.855219 2.130686 43 H 2.443901 6.818629 11.098988 6.059852 6.589623 44 H 7.884499 6.060820 6.605063 4.668828 3.130900 45 H 4.405046 8.662623 12.625258 6.917918 7.887951 46 H 4.927942 7.580333 10.212275 4.181618 6.528682 47 H 6.755973 10.860326 14.509674 8.450715 9.721875 48 H 7.127422 10.038424 12.483568 6.420984 8.672660 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620516 11.150994 13.294802 0.000000 10 C 3.259542 2.981923 4.402397 10.471726 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680497 3.328903 4.134712 11.886403 1.529507 14 C 2.976526 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878689 2.539500 16 C 5.548836 4.139090 4.254088 12.994160 2.566538 17 C 5.484103 3.630464 4.466748 12.256800 2.548544 18 C 1.377974 6.117376 7.906022 6.863426 4.428345 19 C 6.873088 5.025309 4.696940 14.280696 3.858752 20 C 6.819285 4.602807 4.891212 13.600060 3.841609 21 C 6.177040 2.211265 1.325373 12.734071 3.512920 22 C 2.318871 6.444842 7.936769 7.764974 4.747957 23 C 7.395704 5.194955 4.979764 14.531221 4.325179 24 C 2.452686 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343103 4.069018 26 C 3.742656 7.995551 9.862960 4.835584 6.807060 27 C 2.837453 6.983323 9.106188 4.835969 5.722196 28 C 4.879076 8.940560 10.899051 3.515384 7.935304 29 C 4.221950 8.043973 10.216548 3.514523 7.022648 30 C 5.079090 8.969865 11.069531 2.592847 8.037528 31 C 6.469240 10.143233 12.273212 1.169490 9.363322 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080545 9.272763 2.816374 36 H 4.023631 5.499821 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016564 3.494626 38 H 3.848401 2.036545 4.123305 9.901448 1.933710 39 H 5.242441 3.559114 4.831459 11.546907 2.716139 40 H 7.614853 5.836200 5.196413 15.126031 4.720002 41 H 7.550353 5.200611 5.515588 13.995631 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264605 8.658301 7.724211 5.755657 44 H 7.321723 2.102269 2.148518 12.603772 4.910089 45 H 4.100910 8.245143 9.945272 5.638850 7.038430 46 H 2.461049 6.383027 8.545049 5.654549 5.008130 47 H 5.844815 9.812770 11.704398 3.497487 8.886343 48 H 4.853835 8.324297 10.556838 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175581 3.077196 1.395157 3.821143 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895317 18 C 3.667856 4.465132 5.896801 4.266640 2.218643 19 C 4.455977 4.380382 2.452260 4.841791 5.842315 20 C 4.741351 4.805388 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406113 5.983015 5.410047 22 C 3.907408 4.485169 6.150278 4.791929 2.435335 23 C 5.077812 5.074135 2.795741 5.164345 6.528273 24 C 4.932429 5.641407 7.049969 5.295438 3.580019 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687638 8.310160 6.611694 4.721863 27 C 5.227046 6.045789 7.131980 5.283655 4.131766 28 C 7.355671 7.865532 9.434803 7.672025 5.972256 29 C 6.590749 7.325669 8.410754 6.556571 5.515999 30 C 7.549329 8.154405 9.488151 7.656207 6.312977 31 C 8.920765 9.492364 10.793641 8.952379 7.719246 32 H 1.095862 2.801149 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894043 4.204477 3.055640 35 H 2.162049 4.182766 3.502186 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741900 39 H 3.743980 3.893884 2.131670 3.594001 4.909473 40 H 5.173023 5.056530 3.427959 5.629169 6.493660 41 H 5.621538 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552243 43 H 4.942717 5.336944 7.144159 5.843054 3.495847 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752525 8.532580 6.954182 4.842847 46 H 4.582163 5.547606 6.332903 4.472200 3.733362 47 H 8.292694 8.715600 10.397209 8.667875 6.866073 48 H 7.060872 7.837431 8.700664 6.854971 6.152410 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402133 4.127122 6.924968 4.114128 4.741283 22 C 6.649442 7.239773 1.376703 8.010792 8.519382 23 C 2.366287 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779522 1.463879 9.287644 9.147621 25 C 4.567218 4.128238 7.414607 5.156641 4.759712 26 C 9.123939 9.107437 2.503358 10.490179 10.477685 27 C 8.196525 7.623508 2.482287 9.483031 8.981759 28 C 10.336043 10.121245 3.772444 11.691497 11.500139 29 C 9.523869 8.803096 3.759310 10.793018 10.149138 30 C 10.524803 9.993365 4.270600 11.838380 11.359640 31 C 11.873926 11.218378 5.693945 13.172069 12.572909 32 H 2.772136 3.861112 4.307454 4.003826 4.835231 33 H 4.134293 4.466963 3.699607 5.457699 5.719010 34 H 2.952236 4.199340 4.726888 4.237147 5.201587 35 H 4.537991 3.777440 4.084468 5.554293 4.932953 36 H 3.347810 2.966998 5.334127 4.131387 3.813415 37 H 4.555317 4.597674 4.284891 5.519711 5.551003 38 H 3.973710 2.853334 4.934912 5.020711 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165387 8.883593 3.402243 1.083672 42 H 3.308064 4.620576 7.161971 3.951120 5.121113 43 H 7.562601 8.271626 2.221465 8.915804 9.539926 44 H 5.448551 4.657880 8.147882 5.913412 5.173083 45 H 9.206930 9.459391 2.733616 10.582662 10.810461 46 H 7.470056 6.706892 2.674743 8.704359 8.043632 47 H 11.248067 11.131790 4.647523 12.615406 12.512359 48 H 9.895625 8.926781 4.628930 11.105508 10.232286 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712842 8.830751 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664151 5.218717 8.241947 0.000000 26 C 8.987512 3.009875 11.079728 1.404596 9.261159 27 C 8.382419 3.777857 9.803272 1.404065 8.287746 28 C 10.113049 4.392574 12.197016 2.426398 10.192287 29 C 9.577444 4.954255 11.044862 2.426744 9.312699 30 C 10.389895 5.209896 12.190078 2.806824 10.223379 31 C 11.663677 6.608818 13.463966 4.230181 11.362721 32 H 4.769408 4.220695 4.865210 5.680621 5.927804 33 H 3.261398 3.777076 6.106432 4.772432 3.893302 34 H 2.650050 4.435217 5.188767 6.037586 4.135317 35 H 6.311294 4.899356 5.688810 4.866764 6.504447 36 H 5.949567 5.809697 4.298592 6.363690 6.447186 37 H 6.865292 4.714221 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680925 3.226358 39 H 4.611131 7.203521 3.373345 7.386068 4.187607 40 H 4.581818 8.530251 2.162902 10.014641 5.867473 41 H 5.565295 9.384209 2.144957 9.807367 5.254101 42 H 1.081383 6.873571 4.810227 8.374187 3.149091 43 H 7.545241 1.080708 9.798921 2.938023 8.440645 44 H 3.132581 8.506062 5.763956 8.849562 1.081013 45 H 8.994415 2.702597 11.292866 2.164341 9.474751 46 H 7.864536 4.051346 8.925973 2.148186 7.686433 47 H 10.907911 5.048940 13.172288 3.409714 11.036783 48 H 10.014486 5.899608 11.226341 3.410425 9.560120 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801579 6.138957 8.069404 7.517303 8.391088 33 H 5.747264 5.236947 6.895103 6.474610 7.219554 34 H 6.980634 6.633672 8.245477 7.953394 8.685368 35 H 6.244792 4.596371 7.173097 5.787500 6.985136 36 H 7.692341 6.284747 8.739640 7.524229 8.673953 37 H 6.527716 5.374634 7.590557 6.620333 7.638498 38 H 6.927983 5.495877 7.831753 6.592436 7.692275 39 H 8.742110 7.056998 9.650026 8.146779 9.392427 40 H 11.161099 10.312258 12.409102 11.648395 12.641515 41 H 11.164503 9.507708 12.112981 10.597551 11.862536 42 H 9.276516 8.867810 10.477185 10.116245 10.869275 43 H 2.893368 4.318029 4.226338 5.310344 5.280368 44 H 9.867943 8.764427 10.700656 9.687598 10.624591 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873550 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218728 3.060421 4.287586 4.715482 0.000000 36 H 9.943750 2.496138 4.740886 4.513053 1.773174 37 H 8.929345 2.486968 4.912008 4.842231 1.770630 38 H 8.879427 4.030811 2.561921 3.493684 3.465309 39 H 10.550896 4.311899 4.500804 4.652686 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437470 41 H 13.013018 5.810848 6.567360 6.204316 5.485125 42 H 12.187017 4.674182 3.656002 2.544585 6.692942 43 H 6.607765 5.156997 4.584943 5.190092 5.964492 44 H 11.681356 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822045 6.887354 6.744358 46 H 4.593725 5.575011 4.866899 6.222508 3.671443 47 H 2.674472 8.946558 7.720721 9.031962 8.214239 48 H 2.673213 8.048980 7.046033 8.555315 5.969178 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119275 4.649125 2.380488 0.000000 40 H 4.944862 6.183327 5.997489 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300358 42 H 6.157314 6.977077 4.550392 5.269132 4.181271 43 H 6.856008 5.696109 6.559567 8.254974 9.369635 44 H 7.140047 8.291947 3.748266 4.555939 6.652984 45 H 8.034728 6.818869 7.355847 9.205079 11.167747 46 H 5.409719 4.672026 4.714825 6.089711 9.581673 47 H 9.745072 8.545814 8.813010 10.686409 13.296516 48 H 7.740585 6.970202 6.780468 8.170882 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423556 7.522593 0.000000 44 H 5.465123 4.165545 9.284431 0.000000 45 H 11.571692 9.171296 2.215357 10.154930 0.000000 46 H 8.520416 8.398576 4.799545 8.139910 4.297837 47 H 13.147960 11.231712 4.669500 11.549598 2.454410 48 H 10.575663 10.629212 6.335631 9.837446 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935733 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977539154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1905. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000283 -0.000004148 -0.000001898 2 9 -0.000000192 -0.000003019 -0.000001975 3 9 0.000000338 0.000001973 -0.000002412 4 8 0.000000167 0.000001825 0.000000679 5 7 -0.000000255 -0.000001578 0.000003045 6 7 0.000000329 -0.000000167 -0.000001281 7 7 -0.000000158 0.000000173 0.000004365 8 7 -0.000000350 -0.000001619 0.000005058 9 7 0.000000356 0.000003357 0.000002343 10 6 0.000000018 0.000000090 -0.000000302 11 6 -0.000000042 -0.000000491 -0.000002452 12 6 -0.000000262 -0.000001825 0.000001302 13 6 0.000000136 0.000000553 -0.000000861 14 6 0.000000277 0.000001457 -0.000003814 15 6 0.000000032 -0.000001389 -0.000001751 16 6 -0.000000112 -0.000001009 -0.000001689 17 6 0.000000216 0.000002625 -0.000000671 18 6 -0.000000201 -0.000001547 -0.000000831 19 6 0.000000019 -0.000000556 -0.000002298 20 6 0.000000302 0.000003106 -0.000001065 21 6 -0.000000363 -0.000002615 0.000003470 22 6 -0.000000280 -0.000003646 -0.000001350 23 6 0.000000215 0.000001509 -0.000001914 24 6 -0.000000099 -0.000000517 -0.000000162 25 6 -0.000000236 0.000000055 0.000005539 26 6 -0.000000178 -0.000001735 0.000000232 27 6 0.000000179 0.000001735 0.000000151 28 6 -0.000000063 -0.000000734 0.000000717 29 6 0.000000369 0.000002742 0.000000883 30 6 0.000000252 0.000001524 0.000001098 31 6 -0.000000360 0.000002340 0.000002091 32 1 -0.000000070 -0.000001758 -0.000003160 33 1 -0.000000214 -0.000001994 0.000001966 34 1 -0.000000331 -0.000003420 0.000000549 35 1 0.000000383 0.000002758 -0.000002991 36 1 0.000000342 0.000002102 -0.000004198 37 1 0.000000316 0.000001052 -0.000005277 38 1 0.000000078 0.000001928 0.000002178 39 1 0.000000357 0.000003845 0.000000048 40 1 -0.000000042 -0.000001808 -0.000002901 41 1 0.000000477 0.000004723 -0.000000858 42 1 -0.000000479 -0.000004054 0.000002635 43 1 -0.000000475 -0.000004985 -0.000001113 44 1 -0.000000156 0.000001220 0.000006769 45 1 -0.000000321 -0.000003454 0.000000043 46 1 0.000000259 0.000002669 -0.000000176 47 1 -0.000000243 -0.000001725 0.000001220 48 1 0.000000347 0.000004432 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000044 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.12424472D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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-0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.093577D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947959 -0.992621 -1.521400 4 8 0 -0.807808 0.398151 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794283 0.587414 -1.735573 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766099 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358909 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755489 0.336300 -1.260647 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150032 1.199537 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718107 0.171287 -2.524768 40 1 0 -5.976006 -1.369980 0.872873 41 1 0 -5.106235 -0.186499 -3.168902 42 1 0 -3.783540 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189160 4.403554 -0.905315 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253681 -0.528099 -1.558717 47 1 0 7.242963 -0.014511 1.340708 48 1 0 5.450960 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805593 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557249 5.835109 4.799835 2.196684 9 N 9.349212 12.933414 15.822787 9.619163 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174387 6.776325 25 C 6.931904 5.057953 6.174825 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486569 7.792071 27 C 4.985240 8.162213 11.110556 5.013045 7.061836 28 C 6.062721 10.024850 13.530478 7.443849 8.885619 29 C 6.297772 9.529276 12.338070 6.195647 8.250235 30 C 6.763725 10.391631 13.503818 7.325943 9.099166 31 C 8.182439 11.784237 14.765684 8.563773 10.369619 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960946 6.900118 2.520075 5.199011 36 H 4.846371 3.915284 5.432173 3.124239 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559298 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016775 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637912 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059852 6.589620 44 H 7.884497 6.060817 6.605062 4.668828 3.130901 45 H 4.405046 8.662620 12.625256 6.917915 7.887943 46 H 4.927941 7.580335 10.212279 4.181626 6.528691 47 H 6.755973 10.860323 14.509673 8.450714 9.721869 48 H 7.127422 10.038427 12.483572 6.420990 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886404 1.529507 14 C 2.976526 5.407414 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548836 4.139089 4.254086 12.994160 2.566538 17 C 5.484104 3.630465 4.466748 12.256802 2.548544 18 C 1.377974 6.117376 7.906021 6.863425 4.428345 19 C 6.873089 5.025308 4.696937 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979762 14.531222 4.325179 24 C 2.452685 6.938164 8.890293 5.399669 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995548 9.862956 4.835583 6.807058 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022650 30 C 5.079089 8.969868 11.069533 2.592846 8.037529 31 C 6.469239 10.143236 12.273214 1.169490 9.363322 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200955 2.202359 35 H 2.752061 5.345878 7.080545 9.272762 2.816374 36 H 4.023631 5.499822 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848402 2.036545 4.123305 9.901451 1.933710 39 H 5.242442 3.559116 4.831460 11.546910 2.716139 40 H 7.614854 5.836199 5.196410 15.126031 4.720002 41 H 7.550354 5.200613 5.515588 13.995634 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245136 9.945264 5.638849 7.038427 46 H 2.461048 6.383038 8.545059 5.654549 5.008134 47 H 5.844814 9.812765 11.704392 3.497487 8.886341 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798631 2.532087 3.406112 5.983014 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355670 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410756 6.556569 5.515998 30 C 7.549328 8.154404 9.488152 7.656206 6.312976 31 C 8.920764 9.492363 10.793641 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007205 42 H 4.941369 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337549 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547611 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837435 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924967 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128238 7.414607 5.156639 4.759712 26 C 9.123937 9.107436 2.503358 10.490177 10.477684 27 C 8.196527 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523871 8.803099 3.759310 10.793021 10.149141 30 C 10.524804 9.993367 4.270600 11.838380 11.359642 31 C 11.873926 11.218379 5.693944 13.172069 12.572910 32 H 2.772136 3.861111 4.307454 4.003826 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537992 3.777440 4.084469 5.554295 4.932953 36 H 3.347811 2.966998 5.334127 4.131389 3.813414 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308061 4.620576 7.161969 3.951117 5.121112 43 H 7.562599 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657881 8.147882 5.913411 5.173084 45 H 9.206927 9.459389 2.733616 10.582659 10.810459 46 H 7.470060 6.706897 2.674743 8.704363 8.043636 47 H 11.248065 11.131789 4.647522 12.615404 12.512358 48 H 9.895628 8.926786 4.628929 11.105511 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079727 1.404596 9.261156 27 C 8.382424 3.777857 9.803274 1.404065 8.287753 28 C 10.113045 4.392573 12.197015 2.426397 10.192285 29 C 9.577448 4.954255 11.044865 2.426744 9.312707 30 C 10.389896 5.209895 12.190079 2.806824 10.223382 31 C 11.663678 6.608817 13.463967 4.230180 11.362724 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188768 6.037583 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865291 4.714222 5.933426 5.295522 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226359 39 H 4.611132 7.203521 3.373345 7.386070 4.187609 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565295 9.384209 2.144957 9.807369 5.254102 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938023 8.440643 44 H 3.132581 8.506061 5.763955 8.849564 1.081013 45 H 8.994406 2.702597 11.292863 2.164341 9.474743 46 H 7.864544 4.051346 8.925977 2.148186 7.686445 47 H 10.907905 5.048940 13.172286 3.409714 11.036778 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953394 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927981 5.495883 7.831752 6.592442 7.692277 39 H 8.742110 7.057002 9.650027 8.146784 9.392430 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164503 9.507711 12.112982 10.597556 11.862538 42 H 9.276511 8.867814 10.477181 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764435 10.700654 9.687607 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455693 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013020 5.810847 6.567360 6.204317 5.485125 42 H 12.187017 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964493 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593725 5.575010 4.866905 6.222511 3.671441 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140047 8.291947 3.748266 4.555941 6.652981 45 H 8.034731 6.818874 7.355843 9.205077 11.167744 46 H 5.409716 4.672019 4.714835 6.089717 9.581676 47 H 9.745073 8.545817 8.813008 10.686409 13.296514 48 H 7.740583 6.970197 6.780476 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571690 9.171287 2.215357 10.154922 0.000000 46 H 8.520422 8.398582 4.799545 8.139923 4.297837 47 H 13.147959 11.231706 4.669500 11.549593 2.454409 48 H 10.575669 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978475040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2328 1755. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000290 -0.000004140 -0.000001945 2 9 -0.000000183 -0.000003020 -0.000002014 3 9 0.000000331 0.000001973 -0.000002421 4 8 0.000000144 0.000001822 0.000000678 5 7 -0.000000267 -0.000001532 0.000003003 6 7 0.000000223 -0.000000223 -0.000001188 7 7 -0.000000149 0.000000130 0.000004411 8 7 -0.000000410 -0.000001609 0.000005102 9 7 0.000000206 0.000003302 0.000002410 10 6 0.000000060 0.000000082 -0.000000265 11 6 -0.000000050 -0.000000529 -0.000002435 12 6 -0.000000279 -0.000001791 0.000001299 13 6 0.000000140 0.000000535 -0.000000809 14 6 0.000000293 0.000001467 -0.000003806 15 6 -0.000000063 -0.000001357 -0.000001866 16 6 -0.000000135 -0.000001012 -0.000001690 17 6 0.000000227 0.000002627 -0.000000676 18 6 -0.000000196 -0.000001508 -0.000000864 19 6 0.000000064 -0.000000542 -0.000002315 20 6 0.000000274 0.000003102 -0.000001080 21 6 -0.000000321 -0.000002663 0.000003481 22 6 -0.000000235 -0.000003663 -0.000001314 23 6 0.000000201 0.000001500 -0.000001887 24 6 -0.000000085 -0.000000521 -0.000000139 25 6 -0.000000171 0.000000031 0.000005504 26 6 -0.000000254 -0.000001741 0.000000256 27 6 0.000000133 0.000001713 0.000000161 28 6 -0.000000098 -0.000000765 0.000000999 29 6 0.000000130 0.000002694 0.000000750 30 6 0.000000086 0.000001474 0.000001146 31 6 0.000000271 0.000002530 0.000001811 32 1 -0.000000050 -0.000001758 -0.000003154 33 1 -0.000000244 -0.000001995 0.000001965 34 1 -0.000000330 -0.000003408 0.000000529 35 1 0.000000378 0.000002753 -0.000002992 36 1 0.000000350 0.000002107 -0.000004198 37 1 0.000000310 0.000001059 -0.000005282 38 1 0.000000086 0.000001933 0.000002162 39 1 0.000000375 0.000003851 0.000000054 40 1 -0.000000033 -0.000001808 -0.000002899 41 1 0.000000478 0.000004726 -0.000000868 42 1 -0.000000485 -0.000004028 0.000002631 43 1 -0.000000435 -0.000004986 -0.000001077 44 1 -0.000000167 0.000001232 0.000006763 45 1 -0.000000306 -0.000003461 0.000000044 46 1 0.000000277 0.000002684 -0.000000182 47 1 -0.000000178 -0.000001719 0.000001235 48 1 0.000000374 0.000004450 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002027 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 0.000000024 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.64802785D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 -0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 -0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07347 -0.00000 0.00000 0.00000 0.00000 2.07347 A74 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 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0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.478730D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992623 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030650 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846283 9 7 0 8.794284 0.587414 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760049 -2.410792 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121718 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469663 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172509 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707301 29 6 0 5.358909 -0.115971 -1.500378 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755490 0.336300 -1.260646 32 1 0 -1.480910 -1.969990 1.007475 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022854 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870532 2.347724 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189159 4.403555 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242963 -0.014515 1.340708 48 1 0 5.450959 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986644 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431508 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931905 5.057955 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415670 6.486571 7.792072 27 C 4.985240 8.162212 11.110557 5.013045 7.061834 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529275 12.338070 6.195647 8.250233 30 C 6.763725 10.391630 13.503820 7.325944 9.099166 31 C 8.182439 11.784237 14.765685 8.563774 10.369619 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544572 2.078348 34 H 3.160366 2.315251 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520075 5.199011 36 H 4.846371 3.915284 5.432174 3.124238 5.125779 37 H 3.965027 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992531 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059853 6.589621 44 H 7.884498 6.060819 6.605064 4.668828 3.130900 45 H 4.405046 8.662619 12.625256 6.917918 7.887945 46 H 4.927941 7.580334 10.212279 4.181625 6.528688 47 H 6.755972 10.860323 14.509674 8.450716 9.721871 48 H 7.127422 10.038426 12.483572 6.420989 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548837 4.139091 4.254088 12.994161 2.566539 17 C 5.484105 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696940 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807059 27 C 2.837452 6.983327 9.106192 4.835969 5.722198 28 C 4.879075 8.940558 10.899049 3.515384 7.935304 29 C 4.221949 8.043978 10.216552 3.514522 7.022650 30 C 5.079089 8.969867 11.069532 2.592847 8.037530 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559115 4.831459 11.546912 2.716139 40 H 7.614853 5.836200 5.196412 15.126031 4.720002 41 H 7.550355 5.200613 5.515588 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603775 4.910089 45 H 4.100910 8.245138 9.945266 5.638850 7.038428 46 H 2.461048 6.383034 8.545055 5.654549 5.008133 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324304 10.556844 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687635 8.310160 6.611695 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154404 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743980 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552242 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752520 8.532578 6.954183 4.842847 46 H 4.582163 5.547609 6.332908 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866072 48 H 7.060872 7.837434 8.700668 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567218 4.128238 7.414607 5.156641 4.759713 26 C 9.123937 9.107438 2.503358 10.490177 10.477685 27 C 8.196526 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523871 8.803100 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347812 2.966998 5.334128 4.131389 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308062 4.620575 7.161969 3.951119 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448551 4.657881 8.147882 5.913413 5.173085 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470059 6.706897 2.674743 8.704363 8.043637 47 H 11.248065 11.131791 4.647522 12.615404 12.512360 48 H 9.895628 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261157 27 C 8.382422 3.777856 9.803275 1.404065 8.287751 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577446 4.954255 11.044866 2.426744 9.312704 30 C 10.389895 5.209895 12.190080 2.806824 10.223381 31 C 11.663677 6.608817 13.463969 4.230180 11.362723 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504446 36 H 5.949566 5.809697 4.298593 6.363691 6.447186 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386071 4.187607 40 H 4.581817 8.530249 2.162902 10.014640 5.867474 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873568 4.810225 8.374185 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763957 8.849563 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474745 46 H 7.864541 4.051346 8.925977 2.148186 7.686441 47 H 10.907906 5.048940 13.172287 3.409714 11.036780 48 H 10.014491 5.899607 11.226345 3.410425 9.560127 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474611 7.219553 34 H 6.980630 6.633672 8.245474 7.953394 8.685366 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927983 5.495883 7.831754 6.592442 7.692278 39 H 8.742112 7.057003 9.650029 8.146785 9.392432 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507713 12.112984 10.597557 11.862540 42 H 9.276512 8.867812 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764432 10.700655 9.687604 10.624593 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204316 5.485127 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681359 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887348 6.744360 46 H 4.593725 5.575011 4.866902 6.222509 3.671442 47 H 2.674471 8.946558 7.720717 9.031957 8.214240 48 H 2.673212 8.048979 7.046035 8.555316 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944865 6.183328 5.997489 4.953118 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269132 4.181270 43 H 6.856009 5.696109 6.559568 8.254975 9.369632 44 H 7.140047 8.291946 3.748265 4.555940 6.652984 45 H 8.034730 6.818872 7.355846 9.205079 11.167743 46 H 5.409718 4.672022 4.714833 6.089718 9.581676 47 H 9.745073 8.545816 8.813010 10.686411 13.296514 48 H 7.740584 6.970199 6.780475 8.170889 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571692 9.171289 2.215356 10.154924 0.000000 46 H 8.520423 8.398580 4.799544 8.139918 4.297837 47 H 13.147962 11.231707 4.669500 11.549595 2.454409 48 H 10.575671 10.629215 6.335631 9.837454 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977540018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3309 2992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3344 2930. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000004133 -0.000002090 2 9 -0.000000195 -0.000003011 -0.000002029 3 9 0.000000242 0.000001958 -0.000002437 4 8 0.000000136 0.000001828 0.000000708 5 7 -0.000000270 -0.000001600 0.000003096 6 7 -0.000000095 -0.000000265 -0.000001212 7 7 -0.000000152 0.000000205 0.000004331 8 7 -0.000000316 -0.000001664 0.000005055 9 7 0.000000171 0.000003310 0.000002431 10 6 -0.000000002 0.000000005 -0.000000268 11 6 0.000000074 -0.000000474 -0.000002310 12 6 -0.000000200 -0.000001897 0.000001296 13 6 0.000000055 0.000000566 -0.000000910 14 6 0.000000291 0.000001481 -0.000003792 15 6 -0.000000079 -0.000001381 -0.000001887 16 6 0.000000042 -0.000000961 -0.000001735 17 6 0.000000286 0.000002606 -0.000000533 18 6 -0.000000077 -0.000001518 -0.000000868 19 6 0.000000030 -0.000000571 -0.000002230 20 6 0.000000359 0.000003128 -0.000001111 21 6 -0.000000392 -0.000002573 0.000003477 22 6 -0.000000297 -0.000003676 -0.000001156 23 6 0.000000211 0.000001517 -0.000001941 24 6 -0.000000006 -0.000000500 -0.000000165 25 6 -0.000000256 0.000000074 0.000005545 26 6 -0.000000133 -0.000001719 0.000000241 27 6 0.000000159 0.000001727 0.000000116 28 6 -0.000000118 -0.000000757 0.000000889 29 6 0.000000236 0.000002717 0.000000785 30 6 0.000000059 0.000001472 0.000001221 31 6 0.000000209 0.000002484 0.000001828 32 1 -0.000000011 -0.000001733 -0.000003211 33 1 -0.000000268 -0.000001971 0.000001971 34 1 -0.000000332 -0.000003383 0.000000501 35 1 0.000000364 0.000002733 -0.000002987 36 1 0.000000368 0.000002101 -0.000004202 37 1 0.000000305 0.000001063 -0.000005298 38 1 0.000000094 0.000001932 0.000002164 39 1 0.000000340 0.000003838 0.000000064 40 1 -0.000000060 -0.000001816 -0.000002886 41 1 0.000000462 0.000004724 -0.000000872 42 1 -0.000000467 -0.000004037 0.000002614 43 1 -0.000000397 -0.000004975 -0.000001042 44 1 -0.000000154 0.000001208 0.000006779 45 1 -0.000000317 -0.000003456 0.000000058 46 1 0.000000241 0.000002670 -0.000000200 47 1 -0.000000212 -0.000001718 0.000001216 48 1 0.000000368 0.000004442 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000015 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 Trust test= 0.00D+00 RLast= 4.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.79288835D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.943028D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561559 -1.046822 1.719227 3 9 0 -6.947959 -0.992619 -1.521401 4 8 0 -0.807808 0.398152 -1.194911 5 7 0 -2.256766 1.996807 0.866904 6 7 0 1.600790 -1.023311 0.196125 7 7 0 -2.030650 2.790691 -0.215340 8 7 0 -3.938274 3.410145 0.846288 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842236 -1.501018 0.250457 12 6 0 -1.428044 0.829450 1.089774 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970514 15 6 0 0.517353 -1.309155 0.857985 16 6 0 -3.939318 -0.824012 0.435020 17 6 0 -3.439399 -0.163292 -1.786867 18 6 0 2.690199 -0.895050 1.030121 19 6 0 -5.271887 -1.034816 0.121717 20 6 0 -4.766099 -0.362164 -2.155100 21 6 0 -3.399941 2.371776 1.469666 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660590 -0.795966 -1.188479 24 6 0 3.998430 -0.576513 0.455658 25 6 0 -3.068444 3.618054 -0.172503 26 6 0 5.138314 -0.426525 1.262540 27 6 0 4.131931 -0.414778 -0.932656 28 6 0 6.369648 -0.127729 0.707302 29 6 0 5.358912 -0.115985 -1.500381 30 6 0 6.490981 0.030038 -0.683441 31 6 0 7.755490 0.336299 -1.260647 32 1 0 -1.480910 -1.969991 1.007473 33 1 0 -0.388115 1.150030 1.199538 34 1 0 -1.755025 0.369027 2.022856 35 1 0 -0.120091 -1.965630 -1.733755 36 1 0 -1.752159 -2.572909 -1.399521 37 1 0 -0.343170 -3.381838 -0.694657 38 1 0 -1.067677 1.334297 -1.263728 39 1 0 -2.718107 0.171290 -2.524768 40 1 0 -5.976006 -1.369979 0.872872 41 1 0 -5.106235 -0.186496 -3.168902 42 1 0 -3.783540 1.870526 2.347726 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189160 4.403555 -0.905310 45 1 0 5.064204 -0.543948 2.339123 46 1 0 3.253685 -0.528117 -1.558719 47 1 0 7.242959 -0.014492 1.340710 48 1 0 5.450964 0.006057 -2.574483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497805 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053755 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805591 4.562098 6.340280 2.859920 1.361114 8 N 6.986642 4.557247 5.835108 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619164 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503008 2.910067 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291453 9.970651 4.342717 5.732533 19 C 6.532891 2.340386 2.347516 4.869795 4.340160 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764466 3.431503 5.731847 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030371 5.800719 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679273 11.131278 5.174387 6.776324 25 C 6.931903 5.057952 6.174825 4.064918 2.089888 26 C 4.687811 8.733907 12.415667 6.486566 7.792065 27 C 4.985240 8.162215 11.110558 5.013049 7.061842 28 C 6.062721 10.024849 13.530477 7.443846 8.885614 29 C 6.297772 9.529277 12.338071 6.195651 8.250240 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784238 14.765684 8.563774 10.369620 32 H 2.792865 2.384938 6.102383 3.303280 4.044403 33 H 3.169922 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432915 3.354413 2.058552 35 H 4.442484 4.960947 6.900118 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124239 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097768 4.559298 6.329191 0.973979 2.528328 39 H 6.397133 4.495186 4.500342 2.338638 3.879276 40 H 6.953925 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198075 2.599239 4.766018 5.401297 42 H 5.637911 2.992526 5.760320 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059851 6.589618 44 H 7.884496 6.060816 6.605061 4.668828 3.130900 45 H 4.405046 8.662617 12.625253 6.917910 7.887931 46 H 4.927941 7.580339 10.212282 4.181634 6.528703 47 H 6.755973 10.860321 14.509671 8.450710 9.721861 48 H 7.127422 10.038429 12.483574 6.420996 8.672677 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150997 13.294806 0.000000 10 C 3.259543 2.981923 4.402395 10.471727 0.000000 11 C 2.489885 4.477506 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976526 5.407414 6.876422 10.042899 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539500 16 C 5.548837 4.139089 4.254084 12.994161 2.566538 17 C 5.484104 3.630466 4.466747 12.256802 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696936 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444838 7.936765 7.764973 4.747956 23 C 7.395705 5.194956 4.979761 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567447 25 C 6.593930 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995540 9.862949 4.835584 6.807056 27 C 2.837453 6.983336 9.106201 4.835969 5.722202 28 C 4.879075 8.940551 10.899043 3.515384 7.935301 29 C 4.221949 8.043986 10.216561 3.514522 7.022653 30 C 5.079090 8.969868 11.069533 2.592847 8.037529 31 C 6.469239 10.143236 12.273216 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112233 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345878 7.080544 9.272762 2.816374 36 H 4.023631 5.499822 6.754235 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036546 4.123305 9.901451 1.933710 39 H 5.242442 3.559117 4.831460 11.546910 2.716139 40 H 7.614854 5.836198 5.196407 15.126032 4.720002 41 H 7.550354 5.200614 5.515588 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286135 3.897748 43 H 3.361928 7.264601 8.658296 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245123 9.945251 5.638850 7.038422 46 H 2.461048 6.383052 8.545072 5.654549 5.008140 47 H 5.844814 9.812755 11.704382 3.497487 8.886338 48 H 4.853835 8.324319 10.556859 3.495645 7.400313 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502908 17 C 3.561666 3.647759 1.396625 3.591184 4.895317 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485165 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641405 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687629 8.310157 6.611697 4.721863 27 C 5.227046 6.045796 7.131985 5.283651 4.131765 28 C 7.355671 7.865525 9.434801 7.672028 5.972255 29 C 6.590749 7.325675 8.410758 6.556568 5.515998 30 C 7.549329 8.154404 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909473 40 H 5.173023 5.056529 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354412 7.007204 42 H 4.941368 2.866120 3.708867 6.203378 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234649 7.034380 45 H 6.337550 6.752509 8.532573 6.954187 4.842847 46 H 4.582163 5.547620 6.332913 4.472193 3.733362 47 H 8.292694 8.715589 10.397205 8.667879 6.866073 48 H 7.060873 7.837442 8.700672 6.854966 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402129 4.127122 6.924966 4.114124 4.741282 22 C 6.649441 7.239772 1.376703 8.010791 8.519381 23 C 2.366286 2.385798 8.641046 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147622 25 C 4.567216 4.128239 7.414606 5.156639 4.759712 26 C 9.123936 9.107434 2.503358 10.490176 10.477682 27 C 8.196529 7.623514 2.482287 9.483035 8.981764 28 C 10.336040 10.121243 3.772444 11.691495 11.500138 29 C 9.523873 8.803101 3.759310 10.793022 10.149143 30 C 10.524804 9.993367 4.270600 11.838381 11.359642 31 C 11.873927 11.218380 5.693945 13.172070 12.572911 32 H 2.772136 3.861111 4.307455 4.003826 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237148 5.201589 35 H 4.537993 3.777440 4.084469 5.554295 4.932953 36 H 3.347812 2.966997 5.334128 4.131389 3.813414 37 H 4.555318 4.597673 4.284893 5.519713 5.551002 38 H 3.973710 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308058 4.620574 7.161968 3.951115 5.121111 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448549 4.657881 8.147881 5.913410 5.173084 45 H 9.206924 9.459385 2.733616 10.582656 10.810456 46 H 7.470064 6.706902 2.674743 8.704366 8.043641 47 H 11.248063 11.131786 4.647523 12.615402 12.512355 48 H 9.895632 8.926790 4.628929 11.105514 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712840 8.830749 0.000000 24 C 8.028481 2.531810 9.800409 0.000000 25 C 2.088018 7.664148 5.218716 8.241947 0.000000 26 C 8.987502 3.009875 11.079726 1.404596 9.261148 27 C 8.382430 3.777856 9.803276 1.404065 8.287761 28 C 10.113040 4.392573 12.197014 2.426397 10.192278 29 C 9.577454 4.954255 11.044867 2.426744 9.312714 30 C 10.389896 5.209895 12.190079 2.806824 10.223382 31 C 11.663679 6.608817 13.463968 4.230180 11.362725 32 H 4.769406 4.220695 4.865209 5.680621 5.927803 33 H 3.261399 3.777072 6.106433 4.772430 3.893302 34 H 2.650050 4.435211 5.188768 6.037583 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949565 5.809698 4.298593 6.363691 6.447186 37 H 6.865290 4.714224 5.933426 5.295523 7.529824 38 H 3.739955 5.586806 5.063451 5.680926 3.226359 39 H 4.611132 7.203520 3.373345 7.386069 4.187609 40 H 4.581813 8.530249 2.162902 10.014641 5.867470 41 H 5.565295 9.384208 2.144957 9.807368 5.254102 42 H 1.081383 6.873566 4.810223 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938023 8.440641 44 H 3.132581 8.506059 5.763955 8.849563 1.081013 45 H 8.994395 2.702597 11.292860 2.164341 9.474729 46 H 7.864556 4.051346 8.925980 2.148186 7.686459 47 H 10.907897 5.048940 13.172284 3.409714 11.036768 48 H 10.014503 5.899607 11.226348 3.410425 9.560144 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069405 7.517302 8.391088 33 H 5.747253 5.236955 6.895094 6.474617 7.219554 34 H 6.980624 6.633676 8.245469 7.953398 8.685366 35 H 6.244794 4.596368 7.173099 5.787497 6.985136 36 H 7.692344 6.284744 8.739643 7.524226 8.673953 37 H 6.527723 5.374627 7.590562 6.620327 7.638497 38 H 6.927976 5.495889 7.831748 6.592447 7.692278 39 H 8.742107 7.057005 9.650024 8.146786 9.392430 40 H 11.161096 10.312261 12.409100 11.648399 12.641516 41 H 11.164501 9.507713 12.112980 10.597558 11.862539 42 H 9.276506 8.867819 10.477177 10.116253 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867932 8.764443 10.700648 9.687615 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550898 4.311897 4.500805 4.652688 3.455693 40 H 14.000616 4.536961 6.138541 4.707789 6.437472 41 H 13.013021 5.810847 6.567360 6.204318 5.485125 42 H 12.187018 4.674179 3.656004 2.544585 6.692940 43 H 6.607764 5.156997 4.584939 5.190086 5.964493 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822027 6.887339 6.744363 46 H 4.593725 5.575010 4.866916 6.222518 3.671437 47 H 2.674471 8.946558 7.720708 9.031950 8.214242 48 H 2.673212 8.048978 7.046045 8.555323 5.969173 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119272 4.649123 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480569 6.246510 4.717250 2.499215 4.300358 42 H 6.157311 6.977075 4.550391 5.269132 4.181265 43 H 6.856009 5.696111 6.559565 8.254973 9.369633 44 H 7.140047 8.291947 3.748266 4.555942 6.652980 45 H 8.034733 6.818881 7.355835 9.205072 11.167741 46 H 5.409713 4.672011 4.714846 6.089722 9.581679 47 H 9.745076 8.545822 8.813001 10.686405 13.296512 48 H 7.740580 6.970191 6.780485 8.170893 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465125 4.165545 9.284427 0.000000 45 H 11.571687 9.171278 2.215357 10.154907 0.000000 46 H 8.520426 8.398592 4.799545 8.139938 4.297837 47 H 13.147956 11.231699 4.669500 11.549582 2.454409 48 H 10.575673 10.629226 6.335631 9.837472 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978894571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2407 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2481 998. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000300 -0.000004138 -0.000001941 2 9 -0.000000196 -0.000003030 -0.000002004 3 9 0.000000313 0.000001971 -0.000002422 4 8 0.000000135 0.000001832 0.000000685 5 7 -0.000000278 -0.000001538 0.000003009 6 7 0.000000174 -0.000000222 -0.000001211 7 7 -0.000000163 0.000000174 0.000004379 8 7 -0.000000384 -0.000001629 0.000005090 9 7 0.000000244 0.000003305 0.000002393 10 6 0.000000031 0.000000080 -0.000000275 11 6 0.000000010 -0.000000525 -0.000002405 12 6 -0.000000259 -0.000001821 0.000001298 13 6 0.000000113 0.000000545 -0.000000860 14 6 0.000000278 0.000001471 -0.000003805 15 6 -0.000000004 -0.000001355 -0.000001849 16 6 -0.000000069 -0.000000997 -0.000001708 17 6 0.000000233 0.000002621 -0.000000636 18 6 -0.000000164 -0.000001505 -0.000000865 19 6 0.000000038 -0.000000557 -0.000002277 20 6 0.000000313 0.000003111 -0.000001082 21 6 -0.000000351 -0.000002652 0.000003505 22 6 -0.000000263 -0.000003665 -0.000001295 23 6 0.000000210 0.000001508 -0.000001920 24 6 -0.000000057 -0.000000518 -0.000000137 25 6 -0.000000157 0.000000029 0.000005500 26 6 -0.000000219 -0.000001730 0.000000235 27 6 0.000000150 0.000001717 0.000000144 28 6 -0.000000101 -0.000000763 0.000000927 29 6 0.000000205 0.000002710 0.000000785 30 6 0.000000114 0.000001476 0.000001144 31 6 0.000000085 0.000002496 0.000001894 32 1 -0.000000046 -0.000001756 -0.000003178 33 1 -0.000000248 -0.000001985 0.000001966 34 1 -0.000000330 -0.000003398 0.000000526 35 1 0.000000374 0.000002750 -0.000002986 36 1 0.000000352 0.000002101 -0.000004203 37 1 0.000000310 0.000001058 -0.000005286 38 1 0.000000092 0.000001924 0.000002170 39 1 0.000000359 0.000003846 0.000000054 40 1 -0.000000043 -0.000001812 -0.000002894 41 1 0.000000471 0.000004724 -0.000000865 42 1 -0.000000485 -0.000004025 0.000002640 43 1 -0.000000433 -0.000004988 -0.000001083 44 1 -0.000000165 0.000001224 0.000006767 45 1 -0.000000318 -0.000003469 0.000000048 46 1 0.000000262 0.000002682 -0.000000182 47 1 -0.000000199 -0.000001723 0.000001222 48 1 0.000000367 0.000004447 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000018 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 Trust test= 0.00D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.92885870D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 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-0.00258 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.291071D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992624 -1.521397 4 8 0 -0.807810 0.398151 -1.194912 5 7 0 -2.256766 1.996809 0.866900 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410149 0.846282 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829452 1.089772 13 6 0 -2.985933 -0.386785 -0.484953 14 6 0 -0.760048 -2.410791 -0.970512 15 6 0 0.517353 -1.309153 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439401 -0.163293 -1.786866 18 6 0 2.690199 -0.895048 1.030122 19 6 0 -5.271886 -1.034819 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172510 26 6 0 5.138317 -0.426539 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127743 0.707301 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969989 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755027 0.369031 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381837 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718110 0.171289 -2.524767 40 1 0 -5.976004 -1.369984 0.872875 41 1 0 -5.106238 -0.186499 -3.168900 42 1 0 -3.783539 1.870533 2.347724 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189159 4.403555 -0.905318 45 1 0 5.064209 -0.543973 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242964 -0.014517 1.340708 48 1 0 5.450960 0.006082 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899467 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944875 7 N 5.805593 4.562101 6.340281 2.859918 1.361114 8 N 6.986644 4.557254 5.835112 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619166 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431510 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800722 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131279 5.174389 6.776326 25 C 6.931905 5.057957 6.174828 4.064917 2.089888 26 C 4.687811 8.733907 12.415670 6.486572 7.792073 27 C 4.985240 8.162212 11.110557 5.013046 7.061835 28 C 6.062721 10.024849 13.530480 7.443851 8.885621 29 C 6.297772 9.529275 12.338071 6.195648 8.250234 30 C 6.763725 10.391630 13.503820 7.325945 9.099167 31 C 8.182439 11.784237 14.765686 8.563775 10.369620 32 H 2.792864 2.384936 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315251 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900119 2.520074 5.199010 36 H 4.846372 3.915283 5.432174 3.124238 5.125779 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528327 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016778 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992534 5.760324 4.855219 2.130686 43 H 2.443901 6.818625 11.098986 6.059853 6.589621 44 H 7.884498 6.060821 6.605065 4.668827 3.130900 45 H 4.405045 8.662619 12.625256 6.917919 7.887946 46 H 4.927941 7.580334 10.212280 4.181625 6.528688 47 H 6.755972 10.860323 14.509675 8.450717 9.721872 48 H 7.127422 10.038426 12.483573 6.420990 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680498 3.328904 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428346 19 C 6.873089 5.025310 4.696941 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512920 22 C 2.318871 6.444841 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531224 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567449 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995550 9.862958 4.835584 6.807060 27 C 2.837452 6.983327 9.106192 4.835969 5.722199 28 C 4.879075 8.940559 10.899050 3.515384 7.935304 29 C 4.221949 8.043979 10.216552 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143236 12.273215 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754237 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016562 3.494626 38 H 3.848403 2.036544 4.123304 9.901453 1.933710 39 H 5.242444 3.559114 4.831458 11.546913 2.716139 40 H 7.614853 5.836201 5.196415 15.126032 4.720002 41 H 7.550356 5.200612 5.515587 13.995638 4.713463 42 H 6.480332 3.238616 2.156081 13.286134 3.897750 43 H 3.361928 7.264604 8.658299 7.724210 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245139 9.945267 5.638850 7.038429 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812768 11.704395 3.497487 8.886343 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175581 3.077197 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896802 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641407 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504804 6.180391 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131983 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769123 3.741902 39 H 3.743980 3.893884 2.131671 3.594002 4.909475 40 H 5.173022 5.056530 3.427959 5.629170 6.493659 41 H 5.621537 5.718176 3.426277 5.354414 7.007205 42 H 4.941371 2.866121 3.708870 6.203380 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813041 7.234648 7.034380 45 H 6.337549 6.752521 8.532579 6.954183 4.842847 46 H 4.582163 5.547610 6.332908 4.472198 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866072 48 H 7.060872 7.837435 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402134 4.127122 6.924967 4.114129 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567220 4.128238 7.414607 5.156643 4.759713 26 C 9.123938 9.107439 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693944 13.172070 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201587 35 H 4.537992 3.777442 4.084469 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308064 4.620576 7.161970 3.951120 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448553 4.657880 8.147882 5.913414 5.173084 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248066 11.131792 4.647522 12.615405 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218719 8.241948 0.000000 26 C 8.987510 3.009875 11.079728 1.404596 9.261158 27 C 8.382423 3.777856 9.803275 1.404065 8.287751 28 C 10.113047 4.392573 12.197017 2.426397 10.192286 29 C 9.577447 4.954255 11.044866 2.426744 9.312705 30 C 10.389896 5.209895 12.190081 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769409 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777075 6.106433 4.772431 3.893302 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739954 5.586808 5.063452 5.680928 3.226357 39 H 4.611131 7.203522 3.373345 7.386072 4.187606 40 H 4.581818 8.530248 2.162902 10.014640 5.867475 41 H 5.565294 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873568 4.810226 8.374186 3.149091 43 H 7.545238 1.080707 9.798919 2.938022 8.440644 44 H 3.132582 8.506061 5.763958 8.849563 1.081013 45 H 8.994409 2.702596 11.292864 2.164341 9.474746 46 H 7.864542 4.051346 8.925978 2.148186 7.686441 47 H 10.907908 5.048939 13.172288 3.409714 11.036781 48 H 10.014492 5.899607 11.226346 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747261 5.236949 6.895101 6.474612 7.219554 34 H 6.980631 6.633673 8.245475 7.953395 8.685367 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527717 5.374632 7.590557 6.620330 7.638497 38 H 6.927984 5.495884 7.831755 6.592443 7.692279 39 H 8.742113 7.057004 9.650030 8.146786 9.392433 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164506 9.507714 12.112985 10.597558 11.862542 42 H 9.276513 8.867813 10.477183 10.116247 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867942 8.764433 10.700656 9.687605 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564596 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842232 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652686 3.455696 40 H 14.000616 4.536959 6.138541 4.707789 6.437472 41 H 13.013024 5.810847 6.567360 6.204316 5.485127 42 H 12.187018 4.674183 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584942 5.190089 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822041 6.887349 6.744359 46 H 4.593725 5.575011 4.866903 6.222510 3.671442 47 H 2.674471 8.946557 7.720718 9.031958 8.214239 48 H 2.673212 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649125 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953118 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977078 4.550391 5.269131 4.181272 43 H 6.856009 5.696109 6.559568 8.254975 9.369632 44 H 7.140046 8.291946 3.748265 4.555939 6.652986 45 H 8.034730 6.818871 7.355847 9.205080 11.167743 46 H 5.409717 4.672021 4.714834 6.089719 9.581676 47 H 9.745073 8.545815 8.813011 10.686412 13.296514 48 H 7.740583 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465124 4.165545 9.284430 0.000000 45 H 11.571693 9.171290 2.215356 10.154925 0.000000 46 H 8.520424 8.398580 4.799544 8.139919 4.297837 47 H 13.147963 11.231708 4.669500 11.549597 2.454409 48 H 10.575672 10.629216 6.335630 9.837455 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977011375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000271 -0.000004151 -0.000001850 2 9 -0.000000185 -0.000003016 -0.000001965 3 9 0.000000311 0.000001969 -0.000002420 4 8 0.000000154 0.000001835 0.000000700 5 7 -0.000000189 -0.000001498 0.000002887 6 7 0.000000376 -0.000000175 -0.000001190 7 7 -0.000000278 0.000000137 0.000004503 8 7 -0.000000479 -0.000001536 0.000005074 9 7 0.000000336 0.000003363 0.000002358 10 6 0.000000019 0.000000083 -0.000000286 11 6 -0.000000121 -0.000000482 -0.000002490 12 6 -0.000000292 -0.000001785 0.000001307 13 6 0.000000128 0.000000551 -0.000000896 14 6 0.000000298 0.000001459 -0.000003818 15 6 -0.000000012 -0.000001387 -0.000001866 16 6 -0.000000062 -0.000000992 -0.000001708 17 6 0.000000212 0.000002620 -0.000000640 18 6 -0.000000257 -0.000001549 -0.000000881 19 6 0.000000002 -0.000000565 -0.000002286 20 6 0.000000326 0.000003108 -0.000001055 21 6 -0.000000273 -0.000002730 0.000003536 22 6 -0.000000231 -0.000003645 -0.000001374 23 6 0.000000222 0.000001526 -0.000001961 24 6 -0.000000083 -0.000000518 -0.000000104 25 6 -0.000000060 0.000000002 0.000005442 26 6 -0.000000235 -0.000001754 0.000000189 27 6 0.000000145 0.000001733 0.000000215 28 6 -0.000000103 -0.000000767 0.000000850 29 6 0.000000263 0.000002740 0.000000806 30 6 0.000000250 0.000001530 0.000001130 31 6 -0.000000174 0.000002365 0.000001999 32 1 -0.000000055 -0.000001766 -0.000003136 33 1 -0.000000224 -0.000002002 0.000001973 34 1 -0.000000333 -0.000003435 0.000000544 35 1 0.000000382 0.000002758 -0.000002987 36 1 0.000000347 0.000002109 -0.000004193 37 1 0.000000315 0.000001053 -0.000005275 38 1 0.000000093 0.000001919 0.000002166 39 1 0.000000353 0.000003839 0.000000067 40 1 -0.000000046 -0.000001813 -0.000002889 41 1 0.000000476 0.000004722 -0.000000853 42 1 -0.000000501 -0.000004054 0.000002643 43 1 -0.000000483 -0.000004983 -0.000001102 44 1 -0.000000181 0.000001238 0.000006777 45 1 -0.000000298 -0.000003442 0.000000033 46 1 0.000000275 0.000002669 -0.000000193 47 1 -0.000000221 -0.000001714 0.000001221 48 1 0.000000361 0.000004434 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000039 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 Trust test= 0.00D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.30696919D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 -0.00000 0.00000 -0.00000 -0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 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2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87974 D6 -0.80467 -0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.874429D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590358 2 9 0 -3.561557 -1.046823 1.719228 3 9 0 -6.947961 -0.992623 -1.521396 4 8 0 -0.807810 0.398153 -1.194913 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600791 -1.023309 0.196125 7 7 0 -2.030652 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846286 9 7 0 8.794286 0.587411 -1.735570 10 6 0 -1.523848 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250455 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985934 -0.386784 -0.484953 14 6 0 -0.760048 -2.410790 -0.970516 15 6 0 0.517353 -1.309154 0.857984 16 6 0 -3.939318 -0.824013 0.435022 17 6 0 -3.439402 -0.163293 -1.786866 18 6 0 2.690199 -0.895048 1.030121 19 6 0 -5.271887 -1.034818 0.121720 20 6 0 -4.766102 -0.362167 -2.155098 21 6 0 -3.399940 2.371778 1.469665 22 6 0 2.418163 -1.093335 2.365033 23 6 0 -5.660592 -0.795969 -1.188475 24 6 0 3.998430 -0.576512 0.455659 25 6 0 -3.068445 3.618055 -0.172507 26 6 0 5.138316 -0.426532 1.262541 27 6 0 4.131931 -0.414771 -0.932655 28 6 0 6.369650 -0.127737 0.707303 29 6 0 5.358912 -0.115978 -1.500378 30 6 0 6.490982 0.030037 -0.683439 31 6 0 7.755491 0.336297 -1.260644 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755025 0.369029 2.022854 35 1 0 -0.120090 -1.965629 -1.733756 36 1 0 -1.752158 -2.572908 -1.399522 37 1 0 -0.343169 -3.381836 -0.694658 38 1 0 -1.067679 1.334297 -1.263731 39 1 0 -2.718111 0.171288 -2.524768 40 1 0 -5.976005 -1.369982 0.872876 41 1 0 -5.106239 -0.186499 -3.168899 42 1 0 -3.783538 1.870530 2.347726 43 1 0 3.092349 -1.056907 3.208878 44 1 0 -3.189161 4.403555 -0.905313 45 1 0 5.064206 -0.543961 2.339123 46 1 0 3.253684 -0.528104 -1.558717 47 1 0 7.242961 -0.014506 1.340711 48 1 0 5.450963 0.006069 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429324 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899465 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123604 4.944875 7 N 5.805591 4.562099 6.340281 2.859919 1.361114 8 N 6.986641 4.557249 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822791 9.619167 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377915 2.386864 3.823046 12 C 3.503008 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835614 14 C 3.988471 4.116258 6.372200 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210250 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342720 5.732533 19 C 6.532888 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764465 3.431506 5.731849 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030373 5.800719 23 C 7.480918 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679271 11.131279 5.174390 6.776325 25 C 6.931903 5.057954 6.174827 4.064918 2.089888 26 C 4.687810 8.733906 12.415669 6.486571 7.792069 27 C 4.985240 8.162213 11.110559 5.013050 7.061838 28 C 6.062721 10.024848 13.530479 7.443851 8.885618 29 C 6.297772 9.529276 12.338074 6.195652 8.250238 30 C 6.763725 10.391630 13.503822 7.325946 9.099167 31 C 8.182439 11.784237 14.765687 8.563777 10.369621 32 H 2.792864 2.384938 6.102382 3.303280 4.044403 33 H 3.169922 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900120 2.520074 5.199010 36 H 4.846372 3.915286 5.432175 3.124237 5.125779 37 H 3.965029 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953922 2.578818 2.611444 5.840572 5.016776 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637909 2.992529 5.760323 4.855218 2.130686 43 H 2.443900 6.818623 11.098984 6.059853 6.589618 44 H 7.884496 6.060818 6.605064 4.668828 3.130900 45 H 4.405046 8.662617 12.625255 6.917916 7.887939 46 H 4.927941 7.580337 10.212283 4.181632 6.528696 47 H 6.755972 10.860321 14.509674 8.450716 9.721867 48 H 7.127422 10.038428 12.483577 6.420995 8.672672 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620514 11.151000 13.294807 0.000000 10 C 3.259544 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680499 3.328903 4.134711 11.886407 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254087 12.994162 2.566539 17 C 5.484107 3.630466 4.466749 12.256807 2.548544 18 C 1.377974 6.117376 7.906020 6.863425 4.428346 19 C 6.873090 5.025309 4.696939 14.280699 3.858752 20 C 6.819288 4.602809 4.891213 13.600067 3.841609 21 C 6.177040 2.211264 1.325373 12.734074 3.512919 22 C 2.318871 6.444839 7.936764 7.764972 4.747956 23 C 7.395707 5.194957 4.979764 14.531226 4.325179 24 C 2.452685 6.938165 8.890293 5.399670 5.567449 25 C 6.593930 1.327924 1.355642 12.343110 4.069018 26 C 3.742655 7.995546 9.862954 4.835583 6.807058 27 C 2.837452 6.983333 9.106197 4.835969 5.722201 28 C 4.879074 8.940557 10.899047 3.515384 7.935303 29 C 4.221948 8.043984 10.216558 3.514522 7.022653 30 C 5.079089 8.969870 11.069534 2.592846 8.037531 31 C 6.469238 10.143239 12.273217 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924193 11.200955 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023632 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016561 3.494626 38 H 3.848405 2.036545 4.123305 9.901455 1.933710 39 H 5.242445 3.559116 4.831461 11.546916 2.716139 40 H 7.614854 5.836200 5.196411 15.126032 4.720002 41 H 7.550357 5.200614 5.515589 13.995641 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361927 7.264602 8.658295 7.724210 5.755655 44 H 7.321726 2.102269 2.148518 12.603781 4.910089 45 H 4.100910 8.245132 9.945259 5.638849 7.038426 46 H 2.461048 6.383045 8.545064 5.654548 5.008138 47 H 5.844814 9.812764 11.704389 3.497487 8.886341 48 H 4.853834 8.324314 10.556854 3.495645 7.400312 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561665 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841794 5.842315 20 C 4.741350 4.805389 2.441104 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485165 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687632 8.310159 6.611695 4.721862 27 C 5.227046 6.045793 7.131986 5.283653 4.131765 28 C 7.355671 7.865527 9.434804 7.672027 5.972255 29 C 6.590749 7.325673 8.410759 6.556568 5.515998 30 C 7.549329 8.154405 9.488155 7.656206 6.312976 31 C 8.920765 9.492364 10.793644 8.952378 7.719244 32 H 1.095862 2.801149 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502188 1.090986 2.748529 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909475 40 H 5.173023 5.056530 3.427959 5.629172 6.493660 41 H 5.621536 5.718177 3.426277 5.354413 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752515 8.532576 6.954185 4.842847 46 H 4.582163 5.547615 6.332912 4.472196 3.733362 47 H 8.292694 8.715594 10.397208 8.667878 6.866072 48 H 7.060872 7.837438 8.700672 6.854967 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127123 6.924965 4.114127 4.741283 22 C 6.649439 7.239773 1.376703 8.010789 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779526 1.463879 9.287644 9.147624 25 C 4.567218 4.128239 7.414607 5.156641 4.759714 26 C 9.123936 9.107438 2.503358 10.490176 10.477686 27 C 8.196528 7.623516 2.482287 9.483035 8.981766 28 C 10.336041 10.121247 3.772444 11.691496 11.500142 29 C 9.523873 8.803104 3.759309 10.793023 10.149147 30 C 10.524805 9.993371 4.270600 11.838382 11.359646 31 C 11.873928 11.218384 5.693944 13.172071 12.572915 32 H 2.772135 3.861110 4.307454 4.003825 4.835228 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537994 3.777442 4.084469 5.554297 4.932956 36 H 3.347813 2.966997 5.334128 4.131391 3.813414 37 H 4.555318 4.597673 4.284892 5.519713 5.551002 38 H 3.973711 2.853335 4.934915 5.020712 4.165437 39 H 3.352958 1.084760 6.559278 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308061 4.620576 7.161967 3.951118 5.121113 43 H 7.562596 8.271625 2.221464 8.915799 9.539924 44 H 5.448551 4.657882 8.147882 5.913412 5.173086 45 H 9.206925 9.459389 2.733616 10.582657 10.810459 46 H 7.470063 6.706903 2.674743 8.704366 8.043642 47 H 11.248064 11.131791 4.647522 12.615403 12.512360 48 H 9.895631 8.926792 4.628929 11.105515 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712842 8.830748 0.000000 24 C 8.028481 2.531809 9.800410 0.000000 25 C 2.088018 7.664148 5.218718 8.241949 0.000000 26 C 8.987505 3.009875 11.079728 1.404596 9.261154 27 C 8.382426 3.777856 9.803278 1.404065 8.287757 28 C 10.113043 4.392573 12.197017 2.426397 10.192284 29 C 9.577451 4.954254 11.044869 2.426744 9.312711 30 C 10.389896 5.209895 12.190082 2.806824 10.223384 31 C 11.663679 6.608816 13.463971 4.230180 11.362727 32 H 4.769408 4.220695 4.865208 5.680620 5.927804 33 H 3.261399 3.777072 6.106433 4.772430 3.893303 34 H 2.650050 4.435210 5.188767 6.037582 4.135317 35 H 6.311293 4.899357 5.688813 4.866764 6.504447 36 H 5.949567 5.809698 4.298594 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295522 7.529824 38 H 3.739955 5.586807 5.063452 5.680929 3.226358 39 H 4.611132 7.203522 3.373345 7.386073 4.187609 40 H 4.581816 8.530247 2.162902 10.014640 5.867472 41 H 5.565296 9.384209 2.144957 9.807372 5.254103 42 H 1.081383 6.873564 4.810225 8.374184 3.149091 43 H 7.545234 1.080707 9.798917 2.938022 8.440641 44 H 3.132582 8.506060 5.763957 8.849565 1.081013 45 H 8.994401 2.702596 11.292862 2.164341 9.474739 46 H 7.864549 4.051345 8.925981 2.148186 7.686451 47 H 10.907902 5.048939 13.172287 3.409714 11.036776 48 H 10.014498 5.899607 11.226350 3.410425 9.560138 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423356 32 H 6.801578 6.138956 8.069404 7.517302 8.391087 33 H 5.747257 5.236951 6.895097 6.474614 7.219554 34 H 6.980626 6.633673 8.245471 7.953395 8.685365 35 H 6.244793 4.596369 7.173098 5.787498 6.985136 36 H 7.692343 6.284745 8.739641 7.524227 8.673953 37 H 6.527720 5.374629 7.590559 6.620328 7.638496 38 H 6.927982 5.495889 7.831754 6.592448 7.692281 39 H 8.742113 7.057008 9.650030 8.146790 9.392435 40 H 11.161095 10.312261 12.409100 11.648399 12.641516 41 H 11.164505 9.507717 12.112985 10.597562 11.862544 42 H 9.276508 8.867815 10.477179 10.116250 10.869275 43 H 2.893368 4.318027 4.226338 5.310343 5.280367 44 H 9.867939 8.764440 10.700655 9.687612 10.624598 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287584 4.715481 0.000000 36 H 9.943749 2.496138 4.740885 4.513055 1.773174 37 H 8.929342 2.486968 4.912007 4.842231 1.770630 38 H 8.879434 4.030811 2.561921 3.493684 3.465309 39 H 10.550904 4.311897 4.500805 4.652687 3.455695 40 H 14.000617 4.536960 6.138541 4.707789 6.437474 41 H 13.013026 5.810845 6.567361 6.204317 5.485127 42 H 12.187018 4.674181 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584939 5.190085 5.964492 44 H 11.681364 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822034 6.887343 6.744361 46 H 4.593724 5.575010 4.866908 6.222513 3.671439 47 H 2.674471 8.946557 7.720713 9.031953 8.214241 48 H 2.673212 8.048978 7.046040 8.555319 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380489 0.000000 40 H 4.944867 6.183330 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717251 2.499215 4.300357 42 H 6.157314 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369630 44 H 7.140046 8.291946 3.748266 4.555942 6.652983 45 H 8.034732 6.818876 7.355843 9.205078 11.167741 46 H 5.409715 4.672016 4.714842 6.089724 9.581678 47 H 9.745074 8.545818 8.813009 10.686412 13.296512 48 H 7.740582 6.970194 6.780483 8.170896 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465126 4.165545 9.284427 0.000000 45 H 11.571691 9.171282 2.215357 10.154918 0.000000 46 H 8.520428 8.398586 4.799544 8.139930 4.297837 47 H 13.147962 11.231702 4.669500 11.549592 2.454409 48 H 10.575677 10.629221 6.335630 9.837467 4.959396 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977774571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1349 250. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 -0.000004130 -0.000002142 2 9 -0.000000198 -0.000003017 -0.000002054 3 9 0.000000259 0.000001962 -0.000002437 4 8 0.000000124 0.000001822 0.000000701 5 7 -0.000000267 -0.000001582 0.000003095 6 7 -0.000000188 -0.000000304 -0.000001179 7 7 -0.000000125 0.000000194 0.000004321 8 7 -0.000000322 -0.000001669 0.000005082 9 7 0.000000078 0.000003269 0.000002472 10 6 0.000000043 0.000000005 -0.000000255 11 6 0.000000111 -0.000000494 -0.000002274 12 6 -0.000000197 -0.000001906 0.000001303 13 6 0.000000069 0.000000558 -0.000000868 14 6 0.000000294 0.000001485 -0.000003787 15 6 -0.000000116 -0.000001356 -0.000001916 16 6 -0.000000005 -0.000000974 -0.000001721 17 6 0.000000280 0.000002610 -0.000000563 18 6 -0.000000046 -0.000001484 -0.000000886 19 6 0.000000065 -0.000000561 -0.000002235 20 6 0.000000326 0.000003123 -0.000001118 21 6 -0.000000422 -0.000002570 0.000003468 22 6 -0.000000291 -0.000003691 -0.000001122 23 6 0.000000207 0.000001511 -0.000001926 24 6 -0.000000001 -0.000000502 -0.000000156 25 6 -0.000000256 0.000000061 0.000005553 26 6 -0.000000175 -0.000001723 0.000000274 27 6 0.000000133 0.000001714 0.000000095 28 6 -0.000000137 -0.000000774 0.000001093 29 6 0.000000072 0.000002680 0.000000688 30 6 -0.000000063 0.000001433 0.000001244 31 6 0.000000617 0.000002619 0.000001650 32 1 -0.000000006 -0.000001729 -0.000003221 33 1 -0.000000285 -0.000001971 0.000001968 34 1 -0.000000331 -0.000003363 0.000000494 35 1 0.000000363 0.000002731 -0.000002990 36 1 0.000000369 0.000002100 -0.000004207 37 1 0.000000300 0.000001069 -0.000005303 38 1 0.000000091 0.000001933 0.000002157 39 1 0.000000357 0.000003848 0.000000056 40 1 -0.000000051 -0.000001814 -0.000002893 41 1 0.000000463 0.000004726 -0.000000878 42 1 -0.000000463 -0.000004021 0.000002607 43 1 -0.000000367 -0.000004979 -0.000001021 44 1 -0.000000155 0.000001204 0.000006782 45 1 -0.000000314 -0.000003467 0.000000058 46 1 0.000000252 0.000002685 -0.000000196 47 1 -0.000000168 -0.000001720 0.000001223 48 1 0.000000386 0.000004459 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000037 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.83151036D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.591659D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561557 -1.046824 1.719228 3 9 0 -6.947960 -0.992623 -1.521397 4 8 0 -0.807810 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196126 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938273 3.410149 0.846283 9 7 0 8.794285 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089771 13 6 0 -2.985934 -0.386785 -0.484952 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439402 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469663 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795970 -1.188476 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068444 3.618055 -0.172510 26 6 0 5.138317 -0.426538 1.262540 27 6 0 4.131929 -0.414765 -0.932654 28 6 0 6.369651 -0.127742 0.707302 29 6 0 5.358910 -0.115971 -1.500378 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755027 0.369030 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399520 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067678 1.334296 -1.263731 39 1 0 -2.718110 0.171288 -2.524767 40 1 0 -5.976005 -1.369983 0.872876 41 1 0 -5.106238 -0.186499 -3.168900 42 1 0 -3.783539 1.870533 2.347724 43 1 0 3.092351 -1.056909 3.208878 44 1 0 -3.189159 4.403555 -0.905317 45 1 0 5.064209 -0.543972 2.339122 46 1 0 3.253681 -0.528094 -1.558716 47 1 0 7.242964 -0.014515 1.340709 48 1 0 5.450960 0.006081 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261842 6.304149 0.000000 5 N 4.899467 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123602 4.944875 7 N 5.805593 4.562101 6.340281 2.859919 1.361114 8 N 6.986644 4.557253 5.835112 4.799834 2.196684 9 N 9.349212 12.933414 15.822790 9.619166 11.440497 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503010 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030373 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131279 5.174389 6.776325 25 C 6.931905 5.057957 6.174828 4.064917 2.089888 26 C 4.687810 8.733907 12.415670 6.486572 7.792072 27 C 4.985240 8.162213 11.110557 5.013046 7.061834 28 C 6.062721 10.024849 13.530480 7.443851 8.885620 29 C 6.297772 9.529275 12.338072 6.195649 8.250234 30 C 6.763725 10.391631 13.503821 7.325945 9.099166 31 C 8.182439 11.784237 14.765686 8.563776 10.369620 32 H 2.792864 2.384937 6.102383 3.303280 4.044404 33 H 3.169923 3.894482 7.417952 2.544573 2.078348 34 H 3.160366 2.315250 6.432913 3.354413 2.058552 35 H 4.442484 4.960946 6.900120 2.520074 5.199010 36 H 4.846372 3.915284 5.432174 3.124237 5.125779 37 H 3.965028 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329192 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879274 40 H 6.953924 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637913 2.992533 5.760323 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589621 44 H 7.884498 6.060821 6.605065 4.668827 3.130900 45 H 4.405046 8.662619 12.625256 6.917919 7.887945 46 H 4.927942 7.580335 10.212280 4.181626 6.528689 47 H 6.755972 10.860323 14.509675 8.450717 9.721871 48 H 7.127422 10.038426 12.483574 6.420991 8.672665 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471729 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545998 13 C 4.680499 3.328904 4.134712 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539501 16 C 5.548837 4.139091 4.254089 12.994162 2.566539 17 C 5.484106 3.630465 4.466748 12.256805 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428346 19 C 6.873089 5.025310 4.696941 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600066 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936767 7.764973 4.747957 23 C 7.395706 5.194957 4.979765 14.531225 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995549 9.862957 4.835584 6.807060 27 C 2.837452 6.983327 9.106192 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515385 7.935304 29 C 4.221949 8.043978 10.216552 3.514522 7.022651 30 C 5.079089 8.969868 11.069532 2.592847 8.037530 31 C 6.469239 10.143236 12.273214 1.169490 9.363324 32 H 3.324359 4.945864 5.916968 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848403 2.036544 4.123304 9.901453 1.933710 39 H 5.242444 3.559114 4.831459 11.546914 2.716139 40 H 7.614854 5.836201 5.196414 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995639 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897750 43 H 3.361927 7.264604 8.658298 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603776 4.910089 45 H 4.100910 8.245138 9.945266 5.638850 7.038429 46 H 2.461048 6.383035 8.545056 5.654549 5.008134 47 H 5.844814 9.812767 11.704393 3.497487 8.886343 48 H 4.853834 8.324305 10.556845 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175581 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805388 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687635 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590750 7.325671 8.410757 6.556570 5.515998 30 C 7.549329 8.154405 9.488154 7.656207 6.312976 31 C 8.920765 9.492364 10.793644 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055639 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741901 39 H 3.743980 3.893884 2.131671 3.594001 4.909474 40 H 5.173022 5.056530 3.427959 5.629171 6.493659 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203380 5.552242 43 H 4.942717 5.336941 7.144158 5.843054 3.495846 44 H 6.458160 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752520 8.532579 6.954183 4.842847 46 H 4.582164 5.547610 6.332909 4.472198 3.733362 47 H 8.292694 8.715597 10.397209 8.667877 6.866072 48 H 7.060873 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924966 4.114128 4.741282 22 C 6.649440 7.239774 1.376703 8.010790 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147624 25 C 4.567219 4.128238 7.414607 5.156643 4.759713 26 C 9.123937 9.107438 2.503358 10.490177 10.477686 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336042 10.121247 3.772444 11.691496 11.500142 29 C 9.523872 8.803102 3.759310 10.793021 10.149144 30 C 10.524805 9.993370 4.270600 11.838381 11.359645 31 C 11.873928 11.218383 5.693945 13.172071 12.572914 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237146 5.201587 35 H 4.537993 3.777442 4.084468 5.554296 4.932955 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883595 3.402243 1.083672 42 H 3.308063 4.620575 7.161969 3.951119 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539926 44 H 5.448552 4.657881 8.147882 5.913414 5.173085 45 H 9.206928 9.459391 2.733616 10.582659 10.810461 46 H 7.470060 6.706899 2.674743 8.704363 8.043638 47 H 11.248066 11.131792 4.647522 12.615405 12.512361 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830743 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218719 8.241947 0.000000 26 C 8.987509 3.009875 11.079728 1.404596 9.261156 27 C 8.382422 3.777856 9.803276 1.404065 8.287751 28 C 10.113046 4.392573 12.197017 2.426398 10.192286 29 C 9.577447 4.954255 11.044867 2.426744 9.312705 30 C 10.389896 5.209895 12.190081 2.806824 10.223381 31 C 11.663678 6.608817 13.463970 4.230181 11.362724 32 H 4.769409 4.220695 4.865209 5.680620 5.927805 33 H 3.261399 3.777074 6.106433 4.772430 3.893303 34 H 2.650050 4.435214 5.188767 6.037584 4.135317 35 H 6.311294 4.899356 5.688813 4.866764 6.504446 36 H 5.949567 5.809697 4.298593 6.363691 6.447185 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739954 5.586808 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386072 4.187607 40 H 4.581818 8.530248 2.162902 10.014640 5.867475 41 H 5.565295 9.384210 2.144957 9.807371 5.254102 42 H 1.081383 6.873568 4.810226 8.374186 3.149091 43 H 7.545238 1.080707 9.798918 2.938022 8.440643 44 H 3.132582 8.506061 5.763958 8.849563 1.081013 45 H 8.994408 2.702596 11.292864 2.164341 9.474745 46 H 7.864542 4.051346 8.925978 2.148186 7.686442 47 H 10.907907 5.048939 13.172288 3.409714 11.036780 48 H 10.014492 5.899607 11.226347 3.410425 9.560128 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451266 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517303 8.391088 33 H 5.747260 5.236948 6.895100 6.474612 7.219554 34 H 6.980630 6.633673 8.245474 7.953394 8.685367 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374632 7.590558 6.620331 7.638497 38 H 6.927984 5.495884 7.831755 6.592443 7.692279 39 H 8.742113 7.057005 9.650030 8.146787 9.392433 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164506 9.507714 12.112985 10.597559 11.862542 42 H 9.276512 8.867813 10.477182 10.116247 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764433 10.700656 9.687605 10.624594 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287584 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879432 4.030811 2.561922 3.493684 3.465308 39 H 10.550902 4.311898 4.500805 4.652686 3.455696 40 H 14.000617 4.536960 6.138541 4.707788 6.437472 41 H 13.013025 5.810847 6.567360 6.204316 5.485128 42 H 12.187018 4.674183 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584941 5.190089 5.964492 44 H 11.681360 6.870150 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822040 6.887349 6.744360 46 H 4.593725 5.575011 4.866903 6.222510 3.671442 47 H 2.674472 8.946558 7.720717 9.031958 8.214240 48 H 2.673213 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649124 2.380488 0.000000 40 H 4.944865 6.183328 5.997490 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269131 4.181271 43 H 6.856009 5.696109 6.559568 8.254975 9.369631 44 H 7.140046 8.291946 3.748265 4.555940 6.652986 45 H 8.034730 6.818872 7.355846 9.205080 11.167743 46 H 5.409717 4.672022 4.714834 6.089719 9.581676 47 H 9.745073 8.545816 8.813011 10.686412 13.296514 48 H 7.740584 6.970198 6.780476 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522590 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571693 9.171289 2.215356 10.154924 0.000000 46 H 8.520424 8.398581 4.799544 8.139919 4.297837 47 H 13.147963 11.231707 4.669500 11.549595 2.454409 48 H 10.575672 10.629216 6.335630 9.837455 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935735 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976836343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3175 638. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000299 -0.000004139 -0.000002082 2 9 -0.000000198 -0.000003009 -0.000002032 3 9 0.000000269 0.000001964 -0.000002434 4 8 0.000000147 0.000001839 0.000000711 5 7 -0.000000271 -0.000001587 0.000003067 6 7 -0.000000056 -0.000000243 -0.000001253 7 7 -0.000000141 0.000000192 0.000004340 8 7 -0.000000322 -0.000001663 0.000005050 9 7 0.000000216 0.000003322 0.000002411 10 6 0.000000003 0.000000023 -0.000000283 11 6 0.000000097 -0.000000461 -0.000002310 12 6 -0.000000208 -0.000001898 0.000001300 13 6 0.000000073 0.000000561 -0.000000877 14 6 0.000000285 0.000001475 -0.000003792 15 6 -0.000000035 -0.000001389 -0.000001823 16 6 -0.000000014 -0.000000980 -0.000001722 17 6 0.000000275 0.000002615 -0.000000573 18 6 -0.000000073 -0.000001528 -0.000000864 19 6 0.000000041 -0.000000564 -0.000002249 20 6 0.000000329 0.000003124 -0.000001109 21 6 -0.000000388 -0.000002574 0.000003486 22 6 -0.000000324 -0.000003671 -0.000001166 23 6 0.000000216 0.000001509 -0.000001914 24 6 -0.000000032 -0.000000501 -0.000000191 25 6 -0.000000259 0.000000069 0.000005555 26 6 -0.000000109 -0.000001724 0.000000259 27 6 0.000000187 0.000001743 0.000000094 28 6 -0.000000081 -0.000000747 0.000000792 29 6 0.000000310 0.000002737 0.000000836 30 6 0.000000107 0.000001487 0.000001181 31 6 -0.000000010 0.000002428 0.000001931 32 1 -0.000000027 -0.000001734 -0.000003217 33 1 -0.000000265 -0.000001974 0.000001968 34 1 -0.000000330 -0.000003382 0.000000507 35 1 0.000000366 0.000002736 -0.000002989 36 1 0.000000359 0.000002097 -0.000004206 37 1 0.000000306 0.000001060 -0.000005298 38 1 0.000000090 0.000001926 0.000002164 39 1 0.000000344 0.000003841 0.000000052 40 1 -0.000000054 -0.000001813 -0.000002897 41 1 0.000000467 0.000004724 -0.000000870 42 1 -0.000000469 -0.000004048 0.000002625 43 1 -0.000000406 -0.000004976 -0.000001051 44 1 -0.000000151 0.000001212 0.000006773 45 1 -0.000000326 -0.000003459 0.000000062 46 1 0.000000238 0.000002667 -0.000000190 47 1 -0.000000233 -0.000001723 0.000001213 48 1 0.000000359 0.000004436 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000018 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.03495137D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 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0.00000 0.00000 -0.00000 -0.00000 3.13959 D102 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.533568D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794285 0.587412 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760048 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121718 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418163 -1.093335 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131930 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358910 -0.115975 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336298 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388116 1.150032 1.199536 34 1 0 -1.755026 0.369029 2.022854 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572909 -1.399520 37 1 0 -0.343169 -3.381837 -0.694656 38 1 0 -1.067678 1.334297 -1.263730 39 1 0 -2.718109 0.171288 -2.524768 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092350 -1.056907 3.208878 44 1 0 -3.189160 4.403555 -0.905315 45 1 0 5.064208 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242963 -0.014511 1.340709 48 1 0 5.450961 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440498 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764467 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131279 5.174389 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110558 5.013047 7.061837 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338071 6.195649 8.250236 30 C 6.763725 10.391631 13.503820 7.325945 9.099167 31 C 8.182439 11.784237 14.765686 8.563775 10.369621 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169922 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637911 2.992530 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059852 6.589619 44 H 7.884497 6.060818 6.605063 4.668828 3.130900 45 H 4.405046 8.662619 12.625256 6.917917 7.887942 46 H 4.927942 7.580336 10.212281 4.181628 6.528692 47 H 6.755972 10.860322 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483574 6.420992 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282355 0.000000 8 N 7.124569 2.269318 0.000000 9 N 7.620515 11.150998 13.294806 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608354 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539501 16 C 5.548837 4.139090 4.254087 12.994162 2.566539 17 C 5.484106 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696939 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395706 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567448 25 C 6.593930 1.327924 1.355642 12.343108 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837452 6.983330 9.106195 4.835969 5.722200 28 C 4.879075 8.940558 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022652 30 C 5.079089 8.969869 11.069534 2.592847 8.037530 31 C 6.469239 10.143237 12.273216 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901453 1.933710 39 H 5.242444 3.559115 4.831460 11.546913 2.716139 40 H 7.614854 5.836200 5.196411 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995638 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245135 9.945263 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008136 47 H 5.844814 9.812765 11.704392 3.497487 8.886342 48 H 4.853834 8.324310 10.556850 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049971 5.295438 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045793 7.131984 5.283653 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325672 8.410758 6.556569 5.515998 30 C 7.549329 8.154405 9.488154 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866120 3.708869 6.203379 5.552242 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532577 6.954184 4.842847 46 H 4.582163 5.547613 6.332910 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837437 8.700670 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779525 1.463879 9.287644 9.147623 25 C 4.567218 4.128238 7.414607 5.156641 4.759713 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623514 2.482287 9.483034 8.981764 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803102 3.759310 10.793022 10.149144 30 C 10.524805 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172071 12.572913 32 H 2.772135 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347812 2.966998 5.334127 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853335 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951118 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448551 4.657881 8.147882 5.913412 5.173084 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470061 6.706900 2.674743 8.704364 8.043639 47 H 11.248065 11.131790 4.647522 12.615404 12.512360 48 H 9.895630 8.926789 4.628929 11.105513 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218718 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382425 3.777856 9.803276 1.404065 8.287755 28 C 10.113045 4.392573 12.197016 2.426397 10.192285 29 C 9.577449 4.954255 11.044867 2.426744 9.312708 30 C 10.389896 5.209895 12.190081 2.806824 10.223383 31 C 11.663679 6.608817 13.463969 4.230180 11.362726 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772431 3.893303 34 H 2.650050 4.435212 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586807 5.063452 5.680928 3.226358 39 H 4.611132 7.203522 3.373345 7.386071 4.187608 40 H 4.581816 8.530248 2.162902 10.014640 5.867472 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506060 5.763956 8.849564 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474742 46 H 7.864546 4.051346 8.925979 2.148186 7.686447 47 H 10.907905 5.048940 13.172287 3.409714 11.036778 48 H 10.014495 5.899607 11.226347 3.410425 9.560133 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236950 6.895099 6.474614 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787498 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620329 7.638497 38 H 6.927982 5.495885 7.831753 6.592444 7.692279 39 H 8.742112 7.057005 9.650029 8.146787 9.392433 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164505 9.507714 12.112984 10.597558 11.862541 42 H 9.276511 8.867814 10.477181 10.116249 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687609 10.624596 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311898 4.500805 4.652687 3.455695 40 H 14.000617 4.536960 6.138541 4.707789 6.437473 41 H 13.013023 5.810847 6.567360 6.204316 5.485127 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190087 5.964492 44 H 11.681362 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887346 6.744360 46 H 4.593725 5.575011 4.866906 6.222512 3.671440 47 H 2.674471 8.946558 7.720715 9.031956 8.214240 48 H 2.673212 8.048979 7.046038 8.555319 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157314 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167743 46 H 5.409716 4.672019 4.714837 6.089720 9.581677 47 H 9.745073 8.545817 8.813009 10.686411 13.296514 48 H 7.740583 6.970196 6.780479 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571691 9.171287 2.215357 10.154921 0.000000 46 H 8.520424 8.398584 4.799545 8.139925 4.297837 47 H 13.147961 11.231705 4.669500 11.549594 2.454409 48 H 10.575672 10.629219 6.335631 9.837461 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977762555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 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 -0.000000312 -0.000004124 -0.000002196 2 9 -0.000000213 -0.000003005 -0.000002091 3 9 0.000000240 0.000001961 -0.000002448 4 8 0.000000139 0.000001816 0.000000706 5 7 -0.000000321 -0.000001634 0.000003214 6 7 -0.000000214 -0.000000299 -0.000001246 7 7 -0.000000050 0.000000178 0.000004262 8 7 -0.000000231 -0.000001717 0.000005061 9 7 0.000000118 0.000003284 0.000002452 10 6 0.000000009 0.000000008 -0.000000279 11 6 0.000000164 -0.000000477 -0.000002250 12 6 -0.000000169 -0.000001930 0.000001292 13 6 0.000000044 0.000000543 -0.000000834 14 6 0.000000285 0.000001490 -0.000003780 15 6 -0.000000111 -0.000001377 -0.000001821 16 6 -0.000000010 -0.000000979 -0.000001719 17 6 0.000000328 0.000002615 -0.000000535 18 6 0.000000022 -0.000001479 -0.000000829 19 6 0.000000101 -0.000000556 -0.000002227 20 6 0.000000308 0.000003129 -0.000001155 21 6 -0.000000434 -0.000002497 0.000003400 22 6 -0.000000325 -0.000003694 -0.000001118 23 6 0.000000210 0.000001495 -0.000001865 24 6 -0.000000029 -0.000000500 -0.000000208 25 6 -0.000000414 0.000000127 0.000005623 26 6 -0.000000137 -0.000001731 0.000000310 27 6 0.000000156 0.000001734 0.000000062 28 6 -0.000000099 -0.000000768 0.000000986 29 6 0.000000146 0.000002705 0.000000749 30 6 -0.000000030 0.000001448 0.000001202 31 6 0.000000432 0.000002564 0.000001738 32 1 -0.000000016 -0.000001726 -0.000003236 33 1 -0.000000280 -0.000001967 0.000001967 34 1 -0.000000328 -0.000003354 0.000000490 35 1 0.000000362 0.000002728 -0.000002993 36 1 0.000000366 0.000002095 -0.000004209 37 1 0.000000302 0.000001064 -0.000005306 38 1 0.000000084 0.000001936 0.000002155 39 1 0.000000352 0.000003850 0.000000040 40 1 -0.000000053 -0.000001811 -0.000002905 41 1 0.000000461 0.000004727 -0.000000884 42 1 -0.000000450 -0.000004030 0.000002598 43 1 -0.000000367 -0.000004979 -0.000001034 44 1 -0.000000135 0.000001200 0.000006770 45 1 -0.000000330 -0.000003469 0.000000062 46 1 0.000000243 0.000002677 -0.000000182 47 1 -0.000000188 -0.000001721 0.000001225 48 1 0.000000376 0.000004450 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002028 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 0.000000033 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 Trust test= 0.00D+00 RLast= 5.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.85564944D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 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D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.880879D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455997 2.590362 2 9 0 -3.561558 -1.046823 1.719229 3 9 0 -6.947959 -0.992625 -1.521398 4 8 0 -0.807809 0.398149 -1.194912 5 7 0 -2.256767 1.996809 0.866897 6 7 0 1.600790 -1.023309 0.196128 7 7 0 -2.030651 2.790689 -0.215349 8 7 0 -3.938272 3.410151 0.846278 9 7 0 8.794283 0.587416 -1.735574 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250461 12 6 0 -1.428045 0.829453 1.089771 13 6 0 -2.985933 -0.386786 -0.484952 14 6 0 -0.760049 -2.410793 -0.970508 15 6 0 0.517353 -1.309153 0.857988 16 6 0 -3.939318 -0.824014 0.435022 17 6 0 -3.439400 -0.163296 -1.786866 18 6 0 2.690200 -0.895049 1.030123 19 6 0 -5.271887 -1.034819 0.121719 20 6 0 -4.766100 -0.362170 -2.155099 21 6 0 -3.399940 2.371783 1.469660 22 6 0 2.418165 -1.093336 2.365035 23 6 0 -5.660590 -0.795971 -1.188477 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068444 3.618055 -0.172515 26 6 0 5.138320 -0.426551 1.262539 27 6 0 4.131926 -0.414752 -0.932653 28 6 0 6.369653 -0.127754 0.707300 29 6 0 5.358906 -0.115957 -1.500377 30 6 0 6.490981 0.030040 -0.683440 31 6 0 7.755489 0.336302 -1.260647 32 1 0 -1.480910 -1.969989 1.007478 33 1 0 -0.388116 1.150033 1.199535 34 1 0 -1.755028 0.369033 2.022854 35 1 0 -0.120090 -1.965634 -1.733750 36 1 0 -1.752158 -2.572912 -1.399515 37 1 0 -0.343169 -3.381839 -0.694649 38 1 0 -1.067677 1.334294 -1.263732 39 1 0 -2.718108 0.171285 -2.524767 40 1 0 -5.976005 -1.369982 0.872875 41 1 0 -5.106236 -0.186503 -3.168901 42 1 0 -3.783539 1.870537 2.347722 43 1 0 3.092352 -1.056907 3.208880 44 1 0 -3.189158 4.403554 -0.905323 45 1 0 5.064215 -0.543996 2.339120 46 1 0 3.253676 -0.528072 -1.558713 47 1 0 7.242969 -0.014538 1.340705 48 1 0 5.450953 0.006105 -2.574478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497808 4.261841 6.304149 0.000000 5 N 4.899469 3.419451 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719630 3.123601 4.944874 7 N 5.805595 4.562101 6.340280 2.859919 1.361114 8 N 6.986647 4.557254 5.835113 4.799835 2.196684 9 N 9.349213 12.933414 15.822787 9.619164 11.440496 10 C 3.769827 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503012 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116255 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841719 2.980827 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291453 9.970652 4.342719 5.732535 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367164 4.114619 2.357872 4.143442 4.581921 21 C 5.764471 3.431511 5.731850 4.208838 1.345650 22 C 1.710372 6.014675 10.140946 5.030374 5.800724 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776326 25 C 6.931907 5.057958 6.174828 4.064918 2.089888 26 C 4.687811 8.733910 12.415672 6.486575 7.792080 27 C 4.985240 8.162211 11.110554 5.013040 7.061827 28 C 6.062721 10.024852 13.530481 7.443853 8.885627 29 C 6.297773 9.529273 12.338068 6.195643 8.250226 30 C 6.763726 10.391631 13.503819 7.325943 9.099165 31 C 8.182440 11.784237 14.765684 8.563774 10.369619 32 H 2.792864 2.384937 6.102383 3.303280 4.044404 33 H 3.169925 3.894482 7.417952 2.544573 2.078348 34 H 3.160369 2.315251 6.432913 3.354413 2.058551 35 H 4.442483 4.960945 6.900119 2.520074 5.199010 36 H 4.846371 3.915283 5.432174 3.124238 5.125779 37 H 3.965026 4.651573 7.072136 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338637 3.879273 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198076 2.599239 4.766017 5.401295 42 H 5.637916 2.992535 5.760325 4.855219 2.130686 43 H 2.443901 6.818628 11.098987 6.059854 6.589623 44 H 7.884500 6.060821 6.605065 4.668828 3.130901 45 H 4.405046 8.662624 12.625260 6.917925 7.887959 46 H 4.927942 7.580331 10.212275 4.181614 6.528674 47 H 6.755973 10.860327 14.509677 8.450721 9.721881 48 H 7.127422 10.038423 12.483568 6.420982 8.672653 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294802 0.000000 10 C 3.259543 2.981923 4.402397 10.471727 0.000000 11 C 2.489885 4.477505 5.836096 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134713 11.886405 1.529507 14 C 2.976527 5.407413 6.876424 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539500 16 C 5.548836 4.139091 4.254090 12.994161 2.566538 17 C 5.484105 3.630464 4.466749 12.256803 2.548544 18 C 1.377974 6.117377 7.906022 6.863426 4.428346 19 C 6.873089 5.025310 4.696942 14.280697 3.858752 20 C 6.819286 4.602807 4.891214 13.600063 3.841609 21 C 6.177040 2.211264 1.325373 12.734071 3.512920 22 C 2.318871 6.444843 7.936769 7.764973 4.747958 23 C 7.395705 5.194956 4.979766 14.531223 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343104 4.069019 26 C 3.742656 7.995557 9.862965 4.835584 6.807063 27 C 2.837453 6.983318 9.106183 4.835969 5.722195 28 C 4.879075 8.940565 10.899056 3.515384 7.935306 29 C 4.221949 8.043969 10.216543 3.514522 7.022647 30 C 5.079090 8.969866 11.069531 2.592847 8.037529 31 C 6.469239 10.143234 12.273212 1.169490 9.363323 32 H 3.324359 4.945864 5.916968 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345876 7.080546 9.272762 2.816374 36 H 4.023631 5.499821 6.754237 11.014901 2.759747 37 H 3.183571 6.416964 7.837752 10.016563 3.494626 38 H 3.848402 2.036544 4.123305 9.901450 1.933710 39 H 5.242443 3.559113 4.831460 11.546911 2.716139 40 H 7.614853 5.836201 5.196416 15.126031 4.720002 41 H 7.550355 5.200612 5.515589 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286132 3.897750 43 H 3.361928 7.264606 8.658301 7.724211 5.755657 44 H 7.321723 2.102269 2.148518 12.603773 4.910089 45 H 4.100910 8.245154 9.945282 5.638850 7.038434 46 H 2.461048 6.383017 8.545039 5.654549 5.008126 47 H 5.844815 9.812779 11.704405 3.497487 8.886347 48 H 4.853835 8.324290 10.556830 3.495645 7.400303 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175582 3.077197 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465132 5.896802 4.266640 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652802 6.155513 21 C 4.798633 2.532087 3.406113 5.983016 5.410047 22 C 3.907408 4.485170 6.150278 4.791929 2.435335 23 C 5.077812 5.074135 2.795741 5.164346 6.528273 24 C 4.932430 5.641407 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017857 6.504805 6.180392 26 C 6.160018 6.687642 8.310163 6.611692 4.721863 27 C 5.227046 6.045785 7.131980 5.283656 4.131765 28 C 7.355671 7.865535 9.434806 7.672024 5.972255 29 C 6.590749 7.325666 8.410754 6.556572 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719246 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894042 4.204478 3.055640 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741901 39 H 3.743980 3.893884 2.131671 3.594001 4.909474 40 H 5.173022 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941371 2.866121 3.708871 6.203381 5.552243 43 H 4.942717 5.336944 7.144159 5.843054 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752531 8.532583 6.954179 4.842847 46 H 4.582163 5.547599 6.332902 4.472204 3.733362 47 H 8.292694 8.715605 10.397213 8.667874 6.866073 48 H 7.060872 7.837426 8.700663 6.854973 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402135 4.127123 6.924968 4.114130 4.741283 22 C 6.649442 7.239774 1.376703 8.010792 8.519383 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567220 4.128238 7.414608 5.156643 4.759713 26 C 9.123940 9.107440 2.503358 10.490180 10.477688 27 C 8.196524 7.623509 2.482287 9.483031 8.981760 28 C 10.336044 10.121248 3.772444 11.691498 11.500143 29 C 9.523869 8.803097 3.759310 10.793019 10.149139 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218380 5.693945 13.172070 12.572912 32 H 2.772136 3.861112 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699607 5.457699 5.719010 34 H 2.952236 4.199339 4.726887 4.237146 5.201587 35 H 4.537992 3.777442 4.084468 5.554295 4.932955 36 H 3.347811 2.966998 5.334127 4.131388 3.813415 37 H 4.555317 4.597674 4.284891 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020712 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165387 8.883594 3.402243 1.083672 42 H 3.308065 4.620577 7.161971 3.951122 5.121114 43 H 7.562600 8.271627 2.221464 8.915803 9.539927 44 H 5.448553 4.657881 8.147883 5.913414 5.173085 45 H 9.206932 9.459396 2.733616 10.582663 10.810465 46 H 7.470055 6.706891 2.674743 8.704358 8.043631 47 H 11.248069 11.131794 4.647523 12.615407 12.512363 48 H 9.895625 8.926781 4.628930 11.105507 10.232287 21 22 23 24 25 21 C 0.000000 22 C 6.830745 0.000000 23 C 4.712843 8.830751 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664152 5.218719 8.241948 0.000000 26 C 8.987517 3.009875 11.079730 1.404596 9.261165 27 C 8.382415 3.777857 9.803272 1.404065 8.287742 28 C 10.113052 4.392573 12.197018 2.426398 10.192293 29 C 9.577440 4.954255 11.044863 2.426744 9.312695 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608818 13.463968 4.230181 11.362722 32 H 4.769409 4.220695 4.865209 5.680620 5.927805 33 H 3.261398 3.777077 6.106433 4.772432 3.893303 34 H 2.650050 4.435217 5.188766 6.037585 4.135317 35 H 6.311294 4.899356 5.688812 4.866764 6.504447 36 H 5.949567 5.809697 4.298593 6.363690 6.447186 37 H 6.865293 4.714221 5.933426 5.295522 7.529825 38 H 3.739955 5.586809 5.063452 5.680928 3.226358 39 H 4.611131 7.203522 3.373345 7.386071 4.187607 40 H 4.581819 8.530250 2.162902 10.014641 5.867475 41 H 5.565295 9.384210 2.144957 9.807370 5.254102 42 H 1.081383 6.873570 4.810228 8.374186 3.149091 43 H 7.545241 1.080708 9.798920 2.938022 8.440646 44 H 3.132581 8.506063 5.763958 8.849563 1.081013 45 H 8.994423 2.702596 11.292868 2.164341 9.474761 46 H 7.864528 4.051346 8.925973 2.148186 7.686423 47 H 10.907917 5.048940 13.172291 3.409714 11.036792 48 H 10.014479 5.899608 11.226341 3.410425 9.560112 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138957 8.069404 7.517303 8.391088 33 H 5.747268 5.236942 6.895106 6.474606 7.219554 34 H 6.980636 6.633669 8.245479 7.953391 8.685367 35 H 6.244791 4.596372 7.173096 5.787501 6.985136 36 H 7.692340 6.284748 8.739639 7.524230 8.673953 37 H 6.527713 5.374637 7.590554 6.620335 7.638498 38 H 6.927989 5.495875 7.831758 6.592435 7.692277 39 H 8.742114 7.056999 9.650031 8.146781 9.392431 40 H 11.161099 10.312258 12.409103 11.648395 12.641516 41 H 11.164507 9.507709 12.112986 10.597554 11.862539 42 H 9.276519 8.867806 10.477188 10.116241 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867950 8.764422 10.700663 9.687594 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564596 1.776587 0.000000 35 H 8.218728 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465308 39 H 10.550899 4.311898 4.500805 4.652686 3.455695 40 H 14.000616 4.536960 6.138541 4.707788 6.437471 41 H 13.013022 5.810848 6.567360 6.204316 5.485127 42 H 12.187017 4.674184 3.656002 2.544585 6.692943 43 H 6.607764 5.156996 4.584944 5.190092 5.964492 44 H 11.681357 6.870150 4.781387 5.187322 7.118428 45 H 4.579978 6.829742 5.822053 6.887359 6.744356 46 H 4.593725 5.575012 4.866890 6.222502 3.671447 47 H 2.674472 8.946557 7.720726 9.031965 8.214237 48 H 2.673213 8.048980 7.046026 8.555311 5.969180 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183328 5.997490 4.953117 0.000000 41 H 4.480571 6.246511 4.717250 2.499215 4.300358 42 H 6.157315 6.977078 4.550392 5.269132 4.181273 43 H 6.856008 5.696108 6.559569 8.254975 9.369634 44 H 7.140047 8.291947 3.748266 4.555939 6.652986 45 H 8.034726 6.818864 7.355856 9.205084 11.167747 46 H 5.409722 4.672032 4.714818 6.089710 9.581672 47 H 9.745070 8.545810 8.813017 10.686415 13.296517 48 H 7.740587 6.970206 6.780463 8.170883 12.014709 41 42 43 44 45 41 H 0.000000 42 H 6.034407 0.000000 43 H 10.423557 7.522593 0.000000 44 H 5.465125 4.165545 9.284432 0.000000 45 H 11.571696 9.171303 2.215356 10.154941 0.000000 46 H 8.520417 8.398568 4.799545 8.139899 4.297837 47 H 13.147965 11.231717 4.669500 11.549608 2.454410 48 H 10.575665 10.629205 6.335631 9.837437 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8976345830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.88D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3117 1176. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 -0.000004162 -0.000001936 2 9 -0.000000177 -0.000003016 -0.000001967 3 9 0.000000305 0.000001967 -0.000002417 4 8 0.000000166 0.000001858 0.000000702 5 7 -0.000000245 -0.000001499 0.000002930 6 7 0.000000280 -0.000000178 -0.000001267 7 7 -0.000000198 0.000000193 0.000004391 8 7 -0.000000443 -0.000001587 0.000005076 9 7 0.000000279 0.000003344 0.000002383 10 6 -0.000000001 0.000000071 -0.000000300 11 6 -0.000000044 -0.000000463 -0.000002438 12 6 -0.000000253 -0.000001847 0.000001312 13 6 0.000000119 0.000000570 -0.000000910 14 6 0.000000281 0.000001457 -0.000003812 15 6 0.000000011 -0.000001389 -0.000001763 16 6 -0.000000030 -0.000000987 -0.000001701 17 6 0.000000205 0.000002611 -0.000000639 18 6 -0.000000180 -0.000001553 -0.000000875 19 6 -0.000000021 -0.000000571 -0.000002277 20 6 0.000000347 0.000003115 -0.000001055 21 6 -0.000000350 -0.000002674 0.000003557 22 6 -0.000000280 -0.000003639 -0.000001321 23 6 0.000000232 0.000001529 -0.000001974 24 6 -0.000000081 -0.000000514 -0.000000129 25 6 -0.000000079 -0.000000028 0.000005496 26 6 -0.000000213 -0.000001740 0.000000212 27 6 0.000000134 0.000001720 0.000000204 28 6 -0.000000105 -0.000000748 0.000000868 29 6 0.000000262 0.000002723 0.000000778 30 6 0.000000139 0.000001497 0.000001190 31 6 -0.000000017 0.000002414 0.000001929 32 1 -0.000000063 -0.000001750 -0.000003163 33 1 -0.000000240 -0.000001995 0.000001964 34 1 -0.000000331 -0.000003416 0.000000546 35 1 0.000000378 0.000002750 -0.000002989 36 1 0.000000353 0.000002103 -0.000004197 37 1 0.000000314 0.000001052 -0.000005280 38 1 0.000000088 0.000001912 0.000002172 39 1 0.000000335 0.000003835 0.000000067 40 1 -0.000000055 -0.000001815 -0.000002887 41 1 0.000000477 0.000004721 -0.000000850 42 1 -0.000000489 -0.000004064 0.000002649 43 1 -0.000000468 -0.000004981 -0.000001093 44 1 -0.000000167 0.000001227 0.000006770 45 1 -0.000000306 -0.000003447 0.000000028 46 1 0.000000264 0.000002671 -0.000000191 47 1 -0.000000217 -0.000001720 0.000001215 48 1 0.000000367 0.000004441 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000030 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 Trust test= 0.00D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.76167996D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.219558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590359 2 9 0 -3.561557 -1.046821 1.719228 3 9 0 -6.947960 -0.992620 -1.521397 4 8 0 -0.807809 0.398151 -1.194913 5 7 0 -2.256765 1.996807 0.866901 6 7 0 1.600790 -1.023310 0.196125 7 7 0 -2.030650 2.790690 -0.215343 8 7 0 -3.938273 3.410146 0.846285 9 7 0 8.794284 0.587414 -1.735571 10 6 0 -1.523847 -0.145813 -0.105967 11 6 0 -0.842235 -1.501018 0.250457 12 6 0 -1.428043 0.829450 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970514 15 6 0 0.517353 -1.309155 0.857984 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121719 20 6 0 -4.766101 -0.362166 -2.155099 21 6 0 -3.399939 2.371777 1.469664 22 6 0 2.418163 -1.093336 2.365033 23 6 0 -5.660591 -0.795967 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172507 26 6 0 5.138316 -0.426532 1.262541 27 6 0 4.131930 -0.414770 -0.932655 28 6 0 6.369649 -0.127736 0.707302 29 6 0 5.358911 -0.115977 -1.500379 30 6 0 6.490981 0.030038 -0.683439 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388114 1.150031 1.199535 34 1 0 -1.755024 0.369029 2.022854 35 1 0 -0.120090 -1.965632 -1.733755 36 1 0 -1.752159 -2.572909 -1.399521 37 1 0 -0.343170 -3.381838 -0.694656 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369979 0.872876 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783538 1.870529 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403554 -0.905314 45 1 0 5.064206 -0.543961 2.339123 46 1 0 3.253683 -0.528104 -1.558717 47 1 0 7.242961 -0.014505 1.340710 48 1 0 5.450962 0.006071 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899465 3.419447 6.053755 2.984334 0.000000 6 N 2.573566 5.382400 8.719631 3.123602 4.944874 7 N 5.805592 4.562098 6.340280 2.859919 1.361114 8 N 6.986642 4.557247 5.835108 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910067 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116258 6.372200 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342718 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340160 20 C 7.367162 4.114619 2.357872 4.143443 4.581922 21 C 5.764466 3.431504 5.731847 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030372 5.800719 23 C 7.480918 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131278 5.174388 6.776324 25 C 6.931904 5.057952 6.174825 4.064918 2.089888 26 C 4.687811 8.733906 12.415669 6.486569 7.792068 27 C 4.985240 8.162213 11.110558 5.013047 7.061836 28 C 6.062721 10.024848 13.530478 7.443849 8.885617 29 C 6.297772 9.529275 12.338072 6.195649 8.250236 30 C 6.763725 10.391630 13.503820 7.325944 9.099165 31 C 8.182439 11.784237 14.765686 8.563775 10.369619 32 H 2.792864 2.384938 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160363 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900120 2.520075 5.199011 36 H 4.846372 3.915286 5.432175 3.124238 5.125779 37 H 3.965028 4.651576 7.072137 3.841154 5.918626 38 H 5.097770 4.559298 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879276 40 H 6.953923 2.578818 2.611444 5.840572 5.016775 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637910 2.992526 5.760321 4.855218 2.130686 43 H 2.443901 6.818624 11.098985 6.059852 6.589618 44 H 7.884497 6.060816 6.605062 4.668828 3.130900 45 H 4.405046 8.662617 12.625254 6.917915 7.887938 46 H 4.927941 7.580336 10.212282 4.181629 6.528694 47 H 6.755973 10.860321 14.509673 8.450714 9.721866 48 H 7.127422 10.038427 12.483575 6.420993 8.672669 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402395 10.471727 0.000000 11 C 2.489886 4.477506 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976527 5.407414 6.876422 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539500 16 C 5.548837 4.139089 4.254084 12.994161 2.566538 17 C 5.484106 3.630466 4.466747 12.256804 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696936 14.280698 3.858752 20 C 6.819287 4.602808 4.891211 13.600065 3.841609 21 C 6.177039 2.211265 1.325373 12.734071 3.512919 22 C 2.318871 6.444839 7.936765 7.764973 4.747956 23 C 7.395706 5.194956 4.979761 14.531224 4.325179 24 C 2.452685 6.938163 8.890292 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995545 9.862953 4.835584 6.807057 27 C 2.837452 6.983331 9.106195 4.835969 5.722200 28 C 4.879075 8.940555 10.899045 3.515384 7.935302 29 C 4.221949 8.043982 10.216555 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592847 8.037529 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938201 2.137571 33 H 3.112231 2.718744 4.223332 9.656492 2.161814 34 H 4.066575 3.309070 3.924192 11.200954 2.202359 35 H 2.752061 5.345878 7.080545 9.272763 2.816375 36 H 4.023632 5.499821 6.754235 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242444 3.559117 4.831460 11.546913 2.716139 40 H 7.614854 5.836198 5.196408 15.126032 4.720002 41 H 7.550355 5.200614 5.515588 13.995638 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897748 43 H 3.361927 7.264602 8.658296 7.724211 5.755655 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245131 9.945258 5.638850 7.038425 46 H 2.461048 6.383042 8.545062 5.654549 5.008136 47 H 5.844814 9.812762 11.704388 3.497487 8.886340 48 H 4.853834 8.324311 10.556851 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410045 22 C 3.907408 4.485165 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180391 26 C 6.160018 6.687631 8.310158 6.611696 4.721863 27 C 5.227046 6.045792 7.131984 5.283653 4.131765 28 C 7.355671 7.865526 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410758 6.556569 5.515998 30 C 7.549329 8.154403 9.488153 7.656207 6.312976 31 C 8.920765 9.492362 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741902 39 H 3.743979 3.893886 2.131671 3.594000 4.909474 40 H 5.173023 5.056529 3.427959 5.629172 6.493660 41 H 5.621537 5.718177 3.426277 5.354413 7.007205 42 H 4.941368 2.866120 3.708868 6.203378 5.552241 43 H 4.942717 5.336939 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234649 7.034380 45 H 6.337550 6.752514 8.532576 6.954186 4.842847 46 H 4.582163 5.547613 6.332910 4.472196 3.733362 47 H 8.292694 8.715592 10.397207 8.667878 6.866072 48 H 7.060872 7.837437 8.700670 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402130 4.127122 6.924965 4.114125 4.741282 22 C 6.649439 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147623 25 C 4.567216 4.128238 7.414606 5.156639 4.759712 26 C 9.123936 9.107437 2.503358 10.490176 10.477684 27 C 8.196527 7.623514 2.482287 9.483034 8.981764 28 C 10.336041 10.121245 3.772444 11.691495 11.500140 29 C 9.523872 8.803102 3.759309 10.793022 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537994 3.777442 4.084469 5.554296 4.932955 36 H 3.347813 2.966997 5.334128 4.131391 3.813415 37 H 4.555319 4.597673 4.284893 5.519713 5.551002 38 H 3.973710 2.853335 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308059 4.620575 7.161967 3.951115 5.121111 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448549 4.657881 8.147882 5.913410 5.173084 45 H 9.206925 9.459389 2.733616 10.582657 10.810459 46 H 7.470062 6.706900 2.674743 8.704365 8.043640 47 H 11.248064 11.131789 4.647522 12.615403 12.512359 48 H 9.895630 8.926789 4.628929 11.105513 10.232295 21 22 23 24 25 21 C 0.000000 22 C 6.830740 0.000000 23 C 4.712840 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664148 5.218716 8.241947 0.000000 26 C 8.987504 3.009875 11.079727 1.404596 9.261153 27 C 8.382424 3.777856 9.803276 1.404065 8.287755 28 C 10.113042 4.392573 12.197016 2.426397 10.192282 29 C 9.577449 4.954255 11.044867 2.426744 9.312708 30 C 10.389894 5.209895 12.190080 2.806824 10.223381 31 C 11.663677 6.608817 13.463969 4.230181 11.362725 32 H 4.769407 4.220695 4.865208 5.680620 5.927803 33 H 3.261399 3.777072 6.106433 4.772429 3.893303 34 H 2.650050 4.435210 5.188768 6.037581 4.135317 35 H 6.311293 4.899357 5.688813 4.866765 6.504447 36 H 5.949566 5.809698 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386071 4.187609 40 H 4.581813 8.530248 2.162902 10.014640 5.867470 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873565 4.810223 8.374184 3.149091 43 H 7.545235 1.080707 9.798918 2.938022 8.440641 44 H 3.132582 8.506060 5.763955 8.849563 1.081013 45 H 8.994401 2.702597 11.292862 2.164341 9.474738 46 H 7.864547 4.051345 8.925980 2.148186 7.686449 47 H 10.907901 5.048940 13.172286 3.409714 11.036774 48 H 10.014496 5.899607 11.226348 3.410425 9.560135 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747256 5.236949 6.895096 6.474612 7.219552 34 H 6.980625 6.633672 8.245470 7.953394 8.685364 35 H 6.244794 4.596369 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739642 7.524228 8.673953 37 H 6.527721 5.374631 7.590561 6.620330 7.638498 38 H 6.927980 5.495886 7.831752 6.592444 7.692278 39 H 8.742111 7.057005 9.650028 8.146787 9.392432 40 H 11.161096 10.312261 12.409100 11.648398 12.641516 41 H 11.164504 9.507714 12.112983 10.597559 11.862541 42 H 9.276507 8.867814 10.477178 10.116248 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867937 8.764437 10.700652 9.687609 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061427 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311897 4.500805 4.652688 3.455694 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204317 5.485127 42 H 12.187016 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584940 5.190085 5.964492 44 H 11.681361 6.870148 4.781387 5.187322 7.118429 45 H 4.579978 6.829744 5.822033 6.887342 6.744361 46 H 4.593725 5.575010 4.866907 6.222512 3.671440 47 H 2.674472 8.946558 7.720711 9.031952 8.214241 48 H 2.673213 8.048979 7.046038 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119272 4.649123 2.380489 0.000000 40 H 4.944867 6.183330 5.997489 4.953118 0.000000 41 H 4.480569 6.246510 4.717251 2.499215 4.300357 42 H 6.157312 6.977075 4.550391 5.269132 4.181266 43 H 6.856009 5.696110 6.559567 8.254974 9.369631 44 H 7.140046 8.291946 3.748266 4.555942 6.652981 45 H 8.034732 6.818877 7.355841 9.205077 11.167742 46 H 5.409716 4.672018 4.714839 6.089721 9.581677 47 H 9.745074 8.545819 8.813006 10.686410 13.296512 48 H 7.740583 6.970196 6.780479 8.170892 12.014714 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522586 0.000000 44 H 5.465125 4.165545 9.284428 0.000000 45 H 11.571690 9.171282 2.215357 10.154917 0.000000 46 H 8.520426 8.398584 4.799544 8.139928 4.297837 47 H 13.147960 11.231701 4.669500 11.549590 2.454409 48 H 10.575673 10.629219 6.335631 9.837463 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978947395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 -0.000004116 -0.000002115 2 9 -0.000000206 -0.000003026 -0.000002039 3 9 0.000000268 0.000001965 -0.000002435 4 8 0.000000105 0.000001816 0.000000688 5 7 -0.000000262 -0.000001581 0.000003116 6 7 -0.000000115 -0.000000284 -0.000001210 7 7 -0.000000148 0.000000185 0.000004341 8 7 -0.000000326 -0.000001647 0.000005087 9 7 0.000000211 0.000003290 0.000002407 10 6 0.000000037 0.000000030 -0.000000256 11 6 0.000000093 -0.000000530 -0.000002319 12 6 -0.000000210 -0.000001874 0.000001308 13 6 0.000000082 0.000000548 -0.000000878 14 6 0.000000284 0.000001488 -0.000003787 15 6 -0.000000107 -0.000001364 -0.000001874 16 6 -0.000000010 -0.000000975 -0.000001730 17 6 0.000000283 0.000002611 -0.000000562 18 6 -0.000000079 -0.000001480 -0.000000840 19 6 0.000000061 -0.000000561 -0.000002236 20 6 0.000000332 0.000003122 -0.000001114 21 6 -0.000000406 -0.000002589 0.000003441 22 6 -0.000000279 -0.000003696 -0.000001154 23 6 0.000000204 0.000001506 -0.000001923 24 6 -0.000000004 -0.000000506 -0.000000160 25 6 -0.000000245 0.000000062 0.000005536 26 6 -0.000000099 -0.000001701 0.000000273 27 6 0.000000188 0.000001729 0.000000027 28 6 -0.000000096 -0.000000745 0.000000823 29 6 0.000000299 0.000002713 0.000000845 30 6 0.000000136 0.000001474 0.000001136 31 6 0.000000014 0.000002495 0.000001931 32 1 -0.000000019 -0.000001740 -0.000003208 33 1 -0.000000273 -0.000001977 0.000001966 34 1 -0.000000328 -0.000003367 0.000000502 35 1 0.000000367 0.000002736 -0.000002992 36 1 0.000000365 0.000002100 -0.000004205 37 1 0.000000303 0.000001065 -0.000005299 38 1 0.000000088 0.000001929 0.000002157 39 1 0.000000361 0.000003851 0.000000054 40 1 -0.000000049 -0.000001813 -0.000002893 41 1 0.000000461 0.000004725 -0.000000877 42 1 -0.000000466 -0.000004017 0.000002614 43 1 -0.000000375 -0.000004984 -0.000001040 44 1 -0.000000159 0.000001213 0.000006779 45 1 -0.000000335 -0.000003477 0.000000072 46 1 0.000000236 0.000002681 -0.000000187 47 1 -0.000000223 -0.000001729 0.000001224 48 1 0.000000348 0.000004444 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000022 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.32D-11 DEPred=-1.22D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.97825705D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 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0.00000 0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.253007D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947959 -0.992623 -1.521399 4 8 0 -0.807809 0.398150 -1.194912 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023309 0.196127 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938273 3.410149 0.846282 9 7 0 8.794283 0.587415 -1.735573 10 6 0 -1.523848 -0.145814 -0.105966 11 6 0 -0.842235 -1.501017 0.250459 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970511 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824014 0.435021 17 6 0 -3.439400 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034818 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399940 2.371780 1.469662 22 6 0 2.418164 -1.093337 2.365034 23 6 0 -5.660590 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068443 3.618055 -0.172510 26 6 0 5.138318 -0.426539 1.262540 27 6 0 4.131928 -0.414763 -0.932654 28 6 0 6.369651 -0.127743 0.707301 29 6 0 5.358909 -0.115969 -1.500379 30 6 0 6.490981 0.030039 -0.683440 31 6 0 7.755489 0.336301 -1.260646 32 1 0 -1.480910 -1.969989 1.007476 33 1 0 -0.388116 1.150032 1.199537 34 1 0 -1.755027 0.369031 2.022855 35 1 0 -0.120091 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343170 -3.381838 -0.694653 38 1 0 -1.067677 1.334295 -1.263731 39 1 0 -2.718108 0.171288 -2.524767 40 1 0 -5.976005 -1.369982 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783540 1.870533 2.347723 43 1 0 3.092352 -1.056909 3.208879 44 1 0 -3.189158 4.403555 -0.905318 45 1 0 5.064210 -0.543975 2.339121 46 1 0 3.253680 -0.528092 -1.558716 47 1 0 7.242964 -0.014518 1.340707 48 1 0 5.450958 0.006084 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805594 4.562101 6.340281 2.859919 1.361114 8 N 6.986645 4.557252 5.835111 4.799834 2.196684 9 N 9.349212 12.933414 15.822787 9.619164 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116256 6.372199 2.818296 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291453 9.970651 4.342719 5.732534 19 C 6.532891 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764470 3.431509 5.731849 4.208837 1.345650 22 C 1.710372 6.014674 10.140946 5.030373 5.800722 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931906 5.057956 6.174827 4.064918 2.089888 26 C 4.687811 8.733908 12.415670 6.486571 7.792074 27 C 4.985240 8.162213 11.110556 5.013044 7.061833 28 C 6.062721 10.024850 13.530479 7.443850 8.885621 29 C 6.297772 9.529275 12.338070 6.195647 8.250232 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784237 14.765684 8.563774 10.369619 32 H 2.792864 2.384937 6.102383 3.303280 4.044404 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315251 6.432914 3.354413 2.058552 35 H 4.442483 4.960946 6.900119 2.520075 5.199011 36 H 4.846371 3.915283 5.432173 3.124238 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338637 3.879274 40 H 6.953925 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637914 2.992532 5.760323 4.855218 2.130686 43 H 2.443901 6.818627 11.098986 6.059853 6.589622 44 H 7.884499 6.060820 6.605064 4.668828 3.130900 45 H 4.405046 8.662621 12.625257 6.917918 7.887947 46 H 4.927942 7.580334 10.212278 4.181623 6.528686 47 H 6.755972 10.860324 14.509674 8.450717 9.721872 48 H 7.127422 10.038426 12.483571 6.420988 8.672663 6 7 8 9 10 6 N 0.000000 7 N 5.282353 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150995 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945005 6.490343 8.878688 2.539500 16 C 5.548836 4.139091 4.254089 12.994161 2.566538 17 C 5.484105 3.630465 4.466748 12.256803 2.548544 18 C 1.377974 6.117375 7.906021 6.863426 4.428345 19 C 6.873089 5.025310 4.696940 14.280697 3.858752 20 C 6.819286 4.602808 4.891212 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395705 5.194957 4.979764 14.531223 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593928 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995549 9.862958 4.835583 6.807060 27 C 2.837453 6.983326 9.106191 4.835969 5.722198 28 C 4.879075 8.940558 10.899050 3.515384 7.935304 29 C 4.221949 8.043976 10.216551 3.514522 7.022650 30 C 5.079090 8.969866 11.069532 2.592846 8.037529 31 C 6.469239 10.143234 12.273213 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837751 10.016563 3.494626 38 H 3.848402 2.036545 4.123304 9.901451 1.933710 39 H 5.242443 3.559114 4.831459 11.546911 2.716139 40 H 7.614853 5.836201 5.196413 15.126031 4.720002 41 H 7.550355 5.200613 5.515588 13.995635 4.713463 42 H 6.480331 3.238616 2.156081 13.286133 3.897749 43 H 3.361928 7.264604 8.658300 7.724211 5.755657 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245140 9.945268 5.638849 7.038429 46 H 2.461048 6.383032 8.545053 5.654548 5.008132 47 H 5.844814 9.812768 11.704395 3.497487 8.886343 48 H 4.853835 8.324302 10.556842 3.495645 7.400308 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077197 1.395157 3.821144 4.502907 17 C 3.561666 3.647758 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641407 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045790 7.131982 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410756 6.556570 5.515998 30 C 7.549329 8.154405 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793642 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769123 3.741901 39 H 3.743980 3.893884 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203380 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752522 8.532579 6.954183 4.842847 46 H 4.582163 5.547608 6.332907 4.472199 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866073 48 H 7.060873 7.837433 8.700667 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402133 4.127122 6.924967 4.114128 4.741282 22 C 6.649441 7.239774 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567219 4.128238 7.414607 5.156642 4.759713 26 C 9.123938 9.107438 2.503358 10.490178 10.477685 27 C 8.196526 7.623512 2.482287 9.483033 8.981762 28 C 10.336042 10.121246 3.772444 11.691497 11.500141 29 C 9.523871 8.803099 3.759310 10.793020 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218380 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201587 35 H 4.537992 3.777441 4.084468 5.554295 4.932954 36 H 3.347811 2.966998 5.334127 4.131389 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308063 4.620575 7.161970 3.951119 5.121112 43 H 7.562599 8.271626 2.221464 8.915802 9.539926 44 H 5.448552 4.657881 8.147882 5.913414 5.173085 45 H 9.206929 9.459391 2.733616 10.582660 10.810461 46 H 7.470059 6.706896 2.674743 8.704362 8.043636 47 H 11.248066 11.131791 4.647522 12.615405 12.512360 48 H 9.895628 8.926786 4.628929 11.105510 10.232291 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664151 5.218719 8.241947 0.000000 26 C 8.987510 3.009875 11.079728 1.404596 9.261157 27 C 8.382421 3.777856 9.803274 1.404065 8.287749 28 C 10.113047 4.392573 12.197016 2.426397 10.192286 29 C 9.577446 4.954255 11.044865 2.426744 9.312703 30 C 10.389895 5.209895 12.190080 2.806824 10.223380 31 C 11.663677 6.608817 13.463968 4.230180 11.362723 32 H 4.769408 4.220695 4.865209 5.680620 5.927805 33 H 3.261399 3.777075 6.106433 4.772431 3.893303 34 H 2.650050 4.435215 5.188767 6.037584 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586808 5.063451 5.680927 3.226358 39 H 4.611131 7.203522 3.373345 7.386070 4.187607 40 H 4.581817 8.530249 2.162902 10.014641 5.867474 41 H 5.565294 9.384210 2.144957 9.807369 5.254102 42 H 1.081383 6.873569 4.810225 8.374186 3.149091 43 H 7.545239 1.080707 9.798919 2.938022 8.440644 44 H 3.132581 8.506062 5.763958 8.849562 1.081013 45 H 8.994411 2.702596 11.292865 2.164341 9.474747 46 H 7.864540 4.051346 8.925976 2.148186 7.686439 47 H 10.907908 5.048940 13.172288 3.409714 11.036781 48 H 10.014489 5.899607 11.226344 3.410425 9.560125 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236948 6.895101 6.474611 7.219554 34 H 6.980631 6.633672 8.245475 7.953394 8.685367 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284747 8.739641 7.524228 8.673953 37 H 6.527718 5.374633 7.590558 6.620332 7.638498 38 H 6.927983 5.495882 7.831754 6.592441 7.692278 39 H 8.742112 7.057002 9.650028 8.146784 9.392431 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164505 9.507712 12.112984 10.597556 11.862540 42 H 9.276514 8.867812 10.477183 10.116246 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764430 10.700655 9.687602 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545932 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715482 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842232 1.770630 38 H 8.879430 4.030811 2.561922 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204316 5.485126 42 H 12.187017 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156996 4.584943 5.190090 5.964492 44 H 11.681358 6.870150 4.781387 5.187322 7.118428 45 H 4.579978 6.829743 5.822042 6.887350 6.744359 46 H 4.593725 5.575011 4.866901 6.222509 3.671442 47 H 2.674471 8.946558 7.720718 9.031959 8.214239 48 H 2.673212 8.048979 7.046034 8.555316 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157314 6.977077 4.550391 5.269131 4.181270 43 H 6.856009 5.696109 6.559568 8.254974 9.369633 44 H 7.140047 8.291946 3.748265 4.555940 6.652985 45 H 8.034730 6.818871 7.355847 9.205079 11.167745 46 H 5.409718 4.672023 4.714831 6.089716 9.581675 47 H 9.745073 8.545816 8.813011 10.686411 13.296515 48 H 7.740584 6.970200 6.780473 8.170888 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034405 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571692 9.171292 2.215357 10.154926 0.000000 46 H 8.520421 8.398579 4.799545 8.139916 4.297837 47 H 13.147961 11.231709 4.669500 11.549596 2.454409 48 H 10.575669 10.629215 6.335631 9.837452 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977202797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2412 916. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2051 113. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000004148 -0.000002027 2 9 -0.000000188 -0.000003010 -0.000002017 3 9 0.000000273 0.000001963 -0.000002431 4 8 0.000000161 0.000001850 0.000000716 5 7 -0.000000279 -0.000001587 0.000003031 6 7 0.000000049 -0.000000230 -0.000001236 7 7 -0.000000160 0.000000193 0.000004364 8 7 -0.000000344 -0.000001655 0.000005049 9 7 0.000000186 0.000003321 0.000002425 10 6 -0.000000008 0.000000042 -0.000000290 11 6 0.000000054 -0.000000462 -0.000002349 12 6 -0.000000221 -0.000001882 0.000001287 13 6 0.000000078 0.000000561 -0.000000869 14 6 0.000000289 0.000001473 -0.000003797 15 6 -0.000000023 -0.000001382 -0.000001830 16 6 -0.000000021 -0.000000977 -0.000001724 17 6 0.000000261 0.000002617 -0.000000588 18 6 -0.000000101 -0.000001534 -0.000000867 19 6 0.000000026 -0.000000566 -0.000002262 20 6 0.000000326 0.000003119 -0.000001099 21 6 -0.000000355 -0.000002600 0.000003512 22 6 -0.000000301 -0.000003657 -0.000001227 23 6 0.000000220 0.000001514 -0.000001916 24 6 -0.000000058 -0.000000509 -0.000000168 25 6 -0.000000220 0.000000061 0.000005528 26 6 -0.000000189 -0.000001744 0.000000257 27 6 0.000000126 0.000001730 0.000000152 28 6 -0.000000114 -0.000000775 0.000000947 29 6 0.000000173 0.000002724 0.000000759 30 6 0.000000064 0.000001481 0.000001207 31 6 0.000000272 0.000002484 0.000001797 32 1 -0.000000036 -0.000001742 -0.000003195 33 1 -0.000000253 -0.000001976 0.000001969 34 1 -0.000000334 -0.000003398 0.000000514 35 1 0.000000368 0.000002740 -0.000002986 36 1 0.000000356 0.000002099 -0.000004203 37 1 0.000000309 0.000001058 -0.000005293 38 1 0.000000095 0.000001925 0.000002169 39 1 0.000000342 0.000003836 0.000000056 40 1 -0.000000051 -0.000001812 -0.000002895 41 1 0.000000467 0.000004723 -0.000000865 42 1 -0.000000478 -0.000004049 0.000002630 43 1 -0.000000425 -0.000004976 -0.000001066 44 1 -0.000000157 0.000001217 0.000006772 45 1 -0.000000317 -0.000003452 0.000000045 46 1 0.000000254 0.000002666 -0.000000187 47 1 -0.000000197 -0.000001712 0.000001223 48 1 0.000000374 0.000004439 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000012 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 Trust test= 0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.44273635D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 0.00000 0.00000 0.00000 0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87974 0.00000 0.00000 -0.00000 -0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 -0.00000 -0.00000 1.31824 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.712939D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398152 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428044 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399940 2.371778 1.469664 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426535 1.262540 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369029 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752159 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369980 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870530 2.347725 43 1 0 3.092350 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905315 45 1 0 5.064208 -0.543967 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014510 1.340709 48 1 0 5.450960 0.006075 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557249 5.835109 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143442 4.581921 21 C 5.764467 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014673 10.140945 5.030372 5.800720 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792071 27 C 4.985240 8.162213 11.110557 5.013046 7.061836 28 C 6.062721 10.024849 13.530479 7.443849 8.885619 29 C 6.297772 9.529275 12.338071 6.195648 8.250235 30 C 6.763725 10.391631 13.503820 7.325944 9.099166 31 C 8.182439 11.784237 14.765685 8.563774 10.369620 32 H 2.792864 2.384938 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016775 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637911 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098985 6.059852 6.589620 44 H 7.884497 6.060817 6.605062 4.668828 3.130900 45 H 4.405046 8.662619 12.625255 6.917916 7.887942 46 H 4.927941 7.580335 10.212280 4.181627 6.528692 47 H 6.755973 10.860322 14.509674 8.450715 9.721869 48 H 7.127422 10.038427 12.483573 6.420991 8.672668 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994161 2.566538 17 C 5.484105 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819286 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747956 23 C 7.395705 5.194956 4.979762 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995547 9.862956 4.835584 6.807058 27 C 2.837452 6.983330 9.106195 4.835969 5.722199 28 C 4.879075 8.940557 10.899048 3.515384 7.935303 29 C 4.221949 8.043981 10.216555 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137572 33 H 3.112232 2.718744 4.223332 9.656493 2.161814 34 H 4.066576 3.309070 3.924192 11.200955 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837750 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559116 4.831460 11.546912 2.716139 40 H 7.614854 5.836199 5.196410 15.126032 4.720002 41 H 7.550355 5.200613 5.515588 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658297 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603778 4.910089 45 H 4.100910 8.245135 9.945263 5.638850 7.038427 46 H 2.461048 6.383040 8.545060 5.654549 5.008135 47 H 5.844814 9.812765 11.704391 3.497487 8.886341 48 H 4.853834 8.324309 10.556849 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687634 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865528 9.434803 7.672027 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154404 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056529 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354413 7.007205 42 H 4.941369 2.866120 3.708869 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234649 7.034380 45 H 6.337550 6.752517 8.532577 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715595 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700669 6.854968 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127122 6.924966 4.114126 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500140 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726884 4.237147 5.201588 35 H 4.537993 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551002 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620575 7.161968 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915801 9.539925 44 H 5.448550 4.657880 8.147882 5.913411 5.173084 45 H 9.206927 9.459389 2.733616 10.582659 10.810460 46 H 7.470060 6.706899 2.674743 8.704363 8.043638 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218717 8.241948 0.000000 26 C 8.987507 3.009875 11.079728 1.404596 9.261155 27 C 8.382424 3.777856 9.803275 1.404065 8.287754 28 C 10.113045 4.392573 12.197016 2.426397 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772430 3.893303 34 H 2.650050 4.435212 5.188767 6.037583 4.135317 35 H 6.311293 4.899357 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386071 4.187608 40 H 4.581815 8.530248 2.162902 10.014640 5.867471 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873566 4.810225 8.374185 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506060 5.763955 8.849564 1.081013 45 H 8.994405 2.702597 11.292863 2.164341 9.474742 46 H 7.864545 4.051346 8.925978 2.148186 7.686446 47 H 10.907904 5.048940 13.172287 3.409714 11.036778 48 H 10.014494 5.899607 11.226346 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980628 6.633673 8.245472 7.953394 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524227 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692278 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164504 9.507713 12.112983 10.597557 11.862540 42 H 9.276510 8.867814 10.477181 10.116248 10.869275 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764436 10.700655 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810846 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190087 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822037 6.887346 6.744360 46 H 4.593725 5.575010 4.866906 6.222511 3.671440 47 H 2.674472 8.946558 7.720715 9.031955 8.214240 48 H 2.673213 8.048979 7.046037 8.555318 5.969175 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555941 6.652982 45 H 8.034731 6.818874 7.355843 9.205078 11.167743 46 H 5.409716 4.672019 4.714836 6.089719 9.581676 47 H 9.745074 8.545818 8.813008 10.686410 13.296514 48 H 7.740583 6.970197 6.780477 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522588 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571691 9.171286 2.215357 10.154921 0.000000 46 H 8.520423 8.398583 4.799545 8.139924 4.297837 47 H 13.147961 11.231705 4.669500 11.549593 2.454409 48 H 10.575671 10.629218 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978311088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2495 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3365 450. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 -0.000004125 -0.000002126 2 9 -0.000000206 -0.000003019 -0.000002031 3 9 0.000000265 0.000001964 -0.000002434 4 8 0.000000119 0.000001809 0.000000693 5 7 -0.000000280 -0.000001574 0.000003130 6 7 -0.000000125 -0.000000287 -0.000001224 7 7 -0.000000130 0.000000208 0.000004294 8 7 -0.000000312 -0.000001670 0.000005087 9 7 0.000000124 0.000003284 0.000002449 10 6 0.000000031 0.000000022 -0.000000267 11 6 0.000000115 -0.000000501 -0.000002294 12 6 -0.000000187 -0.000001905 0.000001308 13 6 0.000000078 0.000000556 -0.000000895 14 6 0.000000284 0.000001487 -0.000003788 15 6 -0.000000088 -0.000001369 -0.000001851 16 6 0.000000001 -0.000000979 -0.000001720 17 6 0.000000274 0.000002610 -0.000000566 18 6 -0.000000044 -0.000001481 -0.000000859 19 6 0.000000045 -0.000000565 -0.000002233 20 6 0.000000340 0.000003124 -0.000001109 21 6 -0.000000435 -0.000002561 0.000003451 22 6 -0.000000299 -0.000003691 -0.000001150 23 6 0.000000213 0.000001513 -0.000001935 24 6 -0.000000015 -0.000000502 -0.000000159 25 6 -0.000000255 0.000000055 0.000005560 26 6 -0.000000141 -0.000001720 0.000000267 27 6 0.000000150 0.000001723 0.000000082 28 6 -0.000000115 -0.000000762 0.000000963 29 6 0.000000187 0.000002703 0.000000751 30 6 -0.000000019 0.000001446 0.000001225 31 6 0.000000378 0.000002554 0.000001759 32 1 -0.000000021 -0.000001733 -0.000003219 33 1 -0.000000277 -0.000001974 0.000001968 34 1 -0.000000330 -0.000003367 0.000000507 35 1 0.000000365 0.000002733 -0.000002991 36 1 0.000000364 0.000002098 -0.000004205 37 1 0.000000304 0.000001064 -0.000005301 38 1 0.000000087 0.000001933 0.000002158 39 1 0.000000351 0.000003847 0.000000056 40 1 -0.000000054 -0.000001814 -0.000002891 41 1 0.000000464 0.000004724 -0.000000870 42 1 -0.000000462 -0.000004028 0.000002612 43 1 -0.000000379 -0.000004982 -0.000001040 44 1 -0.000000152 0.000001210 0.000006776 45 1 -0.000000325 -0.000003467 0.000000057 46 1 0.000000245 0.000002679 -0.000000191 47 1 -0.000000193 -0.000001721 0.000001218 48 1 0.000000375 0.000004450 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000021 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 Trust test= 0.00D+00 RLast= 7.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.80567007D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.312607D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455999 2.590361 2 9 0 -3.561559 -1.046823 1.719228 3 9 0 -6.947959 -0.992622 -1.521400 4 8 0 -0.807809 0.398150 -1.194911 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196127 7 7 0 -2.030650 2.790690 -0.215345 8 7 0 -3.938273 3.410148 0.846282 9 7 0 8.794283 0.587415 -1.735574 10 6 0 -1.523848 -0.145814 -0.105965 11 6 0 -0.842235 -1.501018 0.250460 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410792 -0.970510 15 6 0 0.517353 -1.309154 0.857987 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030123 19 6 0 -5.271887 -1.034817 0.121717 20 6 0 -4.766099 -0.362167 -2.155100 21 6 0 -3.399941 2.371780 1.469662 22 6 0 2.418164 -1.093337 2.365035 23 6 0 -5.660590 -0.795969 -1.188478 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172509 26 6 0 5.138318 -0.426539 1.262539 27 6 0 4.131928 -0.414764 -0.932654 28 6 0 6.369651 -0.127743 0.707300 29 6 0 5.358908 -0.115970 -1.500379 30 6 0 6.490981 0.030039 -0.683441 31 6 0 7.755489 0.336301 -1.260647 32 1 0 -1.480910 -1.969989 1.007476 33 1 0 -0.388116 1.150032 1.199537 34 1 0 -1.755027 0.369030 2.022855 35 1 0 -0.120091 -1.965633 -1.733752 36 1 0 -1.752159 -2.572911 -1.399517 37 1 0 -0.343170 -3.381839 -0.694652 38 1 0 -1.067677 1.334295 -1.263730 39 1 0 -2.718107 0.171287 -2.524767 40 1 0 -5.976006 -1.369981 0.872873 41 1 0 -5.106235 -0.186499 -3.168902 42 1 0 -3.783540 1.870532 2.347724 43 1 0 3.092352 -1.056909 3.208879 44 1 0 -3.189158 4.403555 -0.905317 45 1 0 5.064210 -0.543974 2.339121 46 1 0 3.253680 -0.528093 -1.558716 47 1 0 7.242964 -0.014517 1.340707 48 1 0 5.450958 0.006083 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.750077 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899468 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805593 4.562100 6.340280 2.859919 1.361114 8 N 6.986645 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933415 15.822787 9.619163 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980827 4.315692 16 C 5.210253 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291453 9.970651 4.342718 5.732534 19 C 6.532892 2.340386 2.347516 4.869795 4.340162 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764469 3.431508 5.731849 4.208837 1.345650 22 C 1.710372 6.014675 10.140946 5.030372 5.800722 23 C 7.480920 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679273 11.131278 5.174387 6.776325 25 C 6.931905 5.057956 6.174827 4.064918 2.089888 26 C 4.687811 8.733909 12.415670 6.486570 7.792073 27 C 4.985240 8.162213 11.110555 5.013044 7.061833 28 C 6.062721 10.024851 13.530479 7.443849 8.885621 29 C 6.297773 9.529275 12.338069 6.195646 8.250233 30 C 6.763726 10.391631 13.503818 7.325942 9.099166 31 C 8.182440 11.784238 14.765684 8.563773 10.369619 32 H 2.792864 2.384937 6.102384 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160367 2.315251 6.432914 3.354413 2.058552 35 H 4.442483 4.960946 6.900118 2.520075 5.199011 36 H 4.846371 3.915283 5.432173 3.124238 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879274 40 H 6.953926 2.578818 2.611444 5.840572 5.016777 41 H 8.319628 5.198076 2.599239 4.766017 5.401296 42 H 5.637914 2.992531 5.760323 4.855218 2.130686 43 H 2.443901 6.818628 11.098987 6.059852 6.589622 44 H 7.884498 6.060820 6.605064 4.668828 3.130901 45 H 4.405046 8.662621 12.625257 6.917917 7.887947 46 H 4.927942 7.580334 10.212277 4.181623 6.528687 47 H 6.755973 10.860325 14.509674 8.450715 9.721872 48 H 7.127422 10.038426 12.483570 6.420988 8.672664 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150996 13.294803 0.000000 10 C 3.259542 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477506 5.836095 10.058249 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680498 3.328904 4.134712 11.886405 1.529507 14 C 2.976526 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490343 8.878689 2.539500 16 C 5.548836 4.139090 4.254088 12.994161 2.566538 17 C 5.484104 3.630465 4.466748 12.256802 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025309 4.696940 14.280697 3.858752 20 C 6.819285 4.602808 4.891212 13.600062 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512920 22 C 2.318871 6.444841 7.936768 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531222 4.325179 24 C 2.452685 6.938163 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343105 4.069018 26 C 3.742656 7.995549 9.862958 4.835584 6.807059 27 C 2.837453 6.983326 9.106191 4.835969 5.722198 28 C 4.879075 8.940558 10.899050 3.515384 7.935304 29 C 4.221949 8.043977 10.216551 3.514522 7.022650 30 C 5.079090 8.969866 11.069532 2.592847 8.037529 31 C 6.469239 10.143235 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837751 10.016563 3.494626 38 H 3.848402 2.036545 4.123305 9.901450 1.933710 39 H 5.242442 3.559115 4.831459 11.546909 2.716139 40 H 7.614853 5.836200 5.196412 15.126032 4.720002 41 H 7.550354 5.200613 5.515588 13.995634 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264604 8.658299 7.724211 5.755656 44 H 7.321724 2.102269 2.148518 12.603774 4.910089 45 H 4.100910 8.245139 9.945268 5.638850 7.038429 46 H 2.461048 6.383033 8.545054 5.654549 5.008132 47 H 5.844815 9.812768 11.704395 3.497487 8.886343 48 H 4.853835 8.324303 10.556843 3.495645 7.400307 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502908 17 C 3.561666 3.647758 1.396625 3.591185 4.895317 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741351 4.805388 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485168 6.150277 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641407 7.049970 5.295438 3.580018 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687636 8.310160 6.611694 4.721863 27 C 5.227046 6.045791 7.131982 5.283654 4.131765 28 C 7.355671 7.865530 9.434804 7.672026 5.972255 29 C 6.590749 7.325670 8.410755 6.556570 5.515998 30 C 7.549329 8.154405 9.488152 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952379 7.719246 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894043 4.204478 3.055639 35 H 2.162049 4.182766 3.502187 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629170 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552243 43 H 4.942717 5.336942 7.144158 5.843054 3.495846 44 H 6.458161 4.456020 4.813041 7.234649 7.034380 45 H 6.337550 6.752521 8.532579 6.954183 4.842847 46 H 4.582163 5.547609 6.332906 4.472199 3.733362 47 H 8.292694 8.715598 10.397209 8.667876 6.866073 48 H 7.060872 7.837434 8.700666 6.854970 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402132 4.127122 6.924967 4.114127 4.741282 22 C 6.649442 7.239773 1.376703 8.010792 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287644 9.147622 25 C 4.567218 4.128238 7.414607 5.156641 4.759713 26 C 9.123938 9.107437 2.503358 10.490178 10.477685 27 C 8.196526 7.623511 2.482287 9.483032 8.981761 28 C 10.336042 10.121245 3.772444 11.691497 11.500140 29 C 9.523871 8.803098 3.759310 10.793020 10.149140 30 C 10.524804 9.993367 4.270600 11.838380 11.359642 31 C 11.873927 11.218379 5.693945 13.172070 12.572911 32 H 2.772136 3.861112 4.307454 4.003826 4.835230 33 H 4.134293 4.466964 3.699606 5.457699 5.719010 34 H 2.952236 4.199340 4.726886 4.237147 5.201588 35 H 4.537992 3.777441 4.084468 5.554294 4.932954 36 H 3.347811 2.966998 5.334127 4.131388 3.813415 37 H 4.555317 4.597674 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934913 5.020711 4.165436 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308062 4.620575 7.161970 3.951118 5.121112 43 H 7.562600 8.271626 2.221464 8.915803 9.539926 44 H 5.448552 4.657881 8.147882 5.913413 5.173085 45 H 9.206929 9.459390 2.733616 10.582660 10.810461 46 H 7.470059 6.706895 2.674743 8.704361 8.043635 47 H 11.248066 11.131790 4.647523 12.615405 12.512359 48 H 9.895627 8.926784 4.628930 11.105510 10.232289 21 22 23 24 25 21 C 0.000000 22 C 6.830744 0.000000 23 C 4.712842 8.830750 0.000000 24 C 8.028482 2.531810 9.800409 0.000000 25 C 2.088018 7.664150 5.218718 8.241947 0.000000 26 C 8.987510 3.009875 11.079728 1.404596 9.261157 27 C 8.382422 3.777857 9.803274 1.404065 8.287750 28 C 10.113047 4.392573 12.197016 2.426398 10.192286 29 C 9.577446 4.954255 11.044864 2.426744 9.312703 30 C 10.389895 5.209895 12.190079 2.806824 10.223380 31 C 11.663678 6.608818 13.463968 4.230181 11.362723 32 H 4.769408 4.220695 4.865210 5.680620 5.927804 33 H 3.261399 3.777075 6.106433 4.772431 3.893303 34 H 2.650050 4.435215 5.188767 6.037585 4.135317 35 H 6.311293 4.899356 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363691 6.447186 37 H 6.865292 4.714222 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063451 5.680927 3.226358 39 H 4.611131 7.203521 3.373345 7.386069 4.187607 40 H 4.581817 8.530250 2.162902 10.014641 5.867473 41 H 5.565295 9.384209 2.144957 9.807368 5.254102 42 H 1.081383 6.873569 4.810225 8.374186 3.149091 43 H 7.545239 1.080708 9.798920 2.938023 8.440644 44 H 3.132581 8.506061 5.763957 8.849562 1.081013 45 H 8.994411 2.702597 11.292865 2.164341 9.474747 46 H 7.864540 4.051346 8.925975 2.148186 7.686439 47 H 10.907908 5.048940 13.172287 3.409714 11.036781 48 H 10.014490 5.899608 11.226343 3.410425 9.560126 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747261 5.236948 6.895101 6.474612 7.219554 34 H 6.980631 6.633673 8.245475 7.953394 8.685367 35 H 6.244792 4.596370 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527718 5.374633 7.590558 6.620331 7.638498 38 H 6.927982 5.495881 7.831753 6.592440 7.692277 39 H 8.742111 7.057001 9.650027 8.146782 9.392430 40 H 11.161098 10.312259 12.409102 11.648397 12.641516 41 H 11.164504 9.507710 12.112982 10.597554 11.862538 42 H 9.276514 8.867812 10.477184 10.116247 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764431 10.700655 9.687602 10.624592 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410571 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218728 3.060422 4.287586 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879429 4.030811 2.561922 3.493684 3.465309 39 H 10.550898 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536961 6.138541 4.707789 6.437471 41 H 13.013020 5.810847 6.567360 6.204316 5.485126 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156997 4.584942 5.190090 5.964492 44 H 11.681358 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822041 6.887351 6.744359 46 H 4.593725 5.575011 4.866902 6.222510 3.671442 47 H 2.674472 8.946558 7.720718 9.031959 8.214239 48 H 2.673213 8.048979 7.046035 8.555317 5.969177 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380488 0.000000 40 H 4.944864 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300358 42 H 6.157313 6.977077 4.550391 5.269132 4.181270 43 H 6.856009 5.696109 6.559567 8.254974 9.369634 44 H 7.140047 8.291947 3.748266 4.555940 6.652984 45 H 8.034730 6.818872 7.355846 9.205078 11.167745 46 H 5.409718 4.672023 4.714831 6.089715 9.581675 47 H 9.745073 8.545816 8.813010 10.686410 13.296515 48 H 7.740584 6.970200 6.780473 8.170886 12.014712 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522592 0.000000 44 H 5.465125 4.165545 9.284430 0.000000 45 H 11.571692 9.171292 2.215357 10.154925 0.000000 46 H 8.520420 8.398579 4.799545 8.139916 4.297837 47 H 13.147960 11.231709 4.669500 11.549596 2.454410 48 H 10.575667 10.629215 6.335631 9.837452 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977290973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3061 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1460 486. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000004146 -0.000002010 2 9 -0.000000189 -0.000003015 -0.000002015 3 9 0.000000281 0.000001964 -0.000002428 4 8 0.000000155 0.000001855 0.000000711 5 7 -0.000000271 -0.000001578 0.000003023 6 7 0.000000097 -0.000000214 -0.000001252 7 7 -0.000000156 0.000000186 0.000004367 8 7 -0.000000362 -0.000001644 0.000005060 9 7 0.000000273 0.000003333 0.000002383 10 6 -0.000000004 0.000000053 -0.000000292 11 6 0.000000030 -0.000000475 -0.000002370 12 6 -0.000000234 -0.000001868 0.000001291 13 6 0.000000085 0.000000559 -0.000000867 14 6 0.000000283 0.000001468 -0.000003801 15 6 -0.000000025 -0.000001384 -0.000001808 16 6 -0.000000028 -0.000000980 -0.000001721 17 6 0.000000256 0.000002616 -0.000000597 18 6 -0.000000127 -0.000001540 -0.000000851 19 6 0.000000030 -0.000000565 -0.000002260 20 6 0.000000328 0.000003118 -0.000001093 21 6 -0.000000356 -0.000002605 0.000003504 22 6 -0.000000295 -0.000003654 -0.000001244 23 6 0.000000217 0.000001513 -0.000001922 24 6 -0.000000054 -0.000000510 -0.000000166 25 6 -0.000000204 0.000000046 0.000005528 26 6 -0.000000147 -0.000001728 0.000000244 27 6 0.000000173 0.000001736 0.000000122 28 6 -0.000000083 -0.000000748 0.000000794 29 6 0.000000311 0.000002735 0.000000838 30 6 0.000000171 0.000001501 0.000001149 31 6 -0.000000115 0.000002408 0.000001977 32 1 -0.000000042 -0.000001745 -0.000003188 33 1 -0.000000250 -0.000001980 0.000001967 34 1 -0.000000331 -0.000003398 0.000000519 35 1 0.000000372 0.000002743 -0.000002988 36 1 0.000000357 0.000002100 -0.000004201 37 1 0.000000310 0.000001057 -0.000005289 38 1 0.000000093 0.000001921 0.000002169 39 1 0.000000343 0.000003838 0.000000057 40 1 -0.000000050 -0.000001812 -0.000002895 41 1 0.000000468 0.000004723 -0.000000866 42 1 -0.000000477 -0.000004047 0.000002632 43 1 -0.000000431 -0.000004979 -0.000001073 44 1 -0.000000158 0.000001218 0.000006770 45 1 -0.000000323 -0.000003457 0.000000053 46 1 0.000000248 0.000002669 -0.000000186 47 1 -0.000000232 -0.000001723 0.000001217 48 1 0.000000354 0.000004435 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000021 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 Trust test= 0.00D+00 RLast= 7.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.62051624D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 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-0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13941 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.946780D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046822 1.719228 3 9 0 -6.947959 -0.992622 -1.521399 4 8 0 -0.807809 0.398152 -1.194911 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587413 -1.735573 10 6 0 -1.523847 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857986 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439400 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155100 21 6 0 -3.399941 2.371778 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660590 -0.795968 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260647 32 1 0 -1.480910 -1.969989 1.007475 33 1 0 -0.388116 1.150032 1.199537 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965632 -1.733753 36 1 0 -1.752159 -2.572910 -1.399518 37 1 0 -0.343169 -3.381838 -0.694654 38 1 0 -1.067677 1.334296 -1.263730 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783540 1.870530 2.347725 43 1 0 3.092351 -1.056908 3.208879 44 1 0 -3.189160 4.403554 -0.905316 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253681 -0.528098 -1.558717 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053755 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123601 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557249 5.835109 4.799834 2.196684 9 N 9.349212 12.933414 15.822787 9.619164 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116256 6.372199 2.818297 5.004316 15 C 1.755707 4.177089 7.841718 2.980827 4.315692 16 C 5.210252 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620378 18 C 2.543067 6.291452 9.970651 4.342718 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431506 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174825 4.064918 2.089888 26 C 4.687811 8.733908 12.415669 6.486570 7.792072 27 C 4.985240 8.162213 11.110556 5.013045 7.061836 28 C 6.062721 10.024850 13.530479 7.443849 8.885620 29 C 6.297772 9.529275 12.338070 6.195648 8.250235 30 C 6.763725 10.391631 13.503819 7.325943 9.099166 31 C 8.182439 11.784237 14.765684 8.563774 10.369620 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960946 6.900118 2.520075 5.199011 36 H 4.846371 3.915284 5.432174 3.124239 5.125778 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097769 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953925 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637912 2.992529 5.760322 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605062 4.668828 3.130900 45 H 4.405046 8.662620 12.625256 6.917916 7.887943 46 H 4.927941 7.580335 10.212279 4.181626 6.528691 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038426 12.483572 6.420990 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886405 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139089 4.254086 12.994161 2.566538 17 C 5.484105 3.630465 4.466747 12.256803 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280697 3.858752 20 C 6.819286 4.602808 4.891211 13.600063 3.841609 21 C 6.177040 2.211265 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979762 14.531223 4.325179 24 C 2.452685 6.938164 8.890294 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995548 9.862957 4.835583 6.807059 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969868 11.069533 2.592847 8.037529 31 C 6.469239 10.143236 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016562 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559115 4.831460 11.546911 2.716139 40 H 7.614853 5.836199 5.196410 15.126031 4.720002 41 H 7.550355 5.200613 5.515587 13.995636 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245136 9.945264 5.638849 7.038427 46 H 2.461048 6.383038 8.545059 5.654549 5.008134 47 H 5.844814 9.812766 11.704393 3.497487 8.886342 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841792 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932429 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504804 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283653 4.131765 28 C 7.355671 7.865529 9.434803 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793642 8.952378 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852199 1.093743 3.456583 4.186515 2.642750 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502187 1.090986 2.748529 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056529 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941369 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547611 6.332908 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866072 48 H 7.060872 7.837436 8.700668 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402131 4.127122 6.924967 4.114126 4.741282 22 C 6.649441 7.239773 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147622 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121245 3.772444 11.691496 11.500140 29 C 9.523872 8.803100 3.759310 10.793021 10.149142 30 C 10.524804 9.993368 4.270600 11.838381 11.359643 31 C 11.873927 11.218380 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199341 4.726885 4.237147 5.201588 35 H 4.537992 3.777441 4.084469 5.554295 4.932954 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555318 4.597674 4.284892 5.519712 5.551003 38 H 3.973710 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951117 5.121112 43 H 7.562598 8.271625 2.221464 8.915802 9.539925 44 H 5.448550 4.657880 8.147882 5.913411 5.173083 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043637 47 H 11.248065 11.131790 4.647522 12.615404 12.512359 48 H 9.895629 8.926787 4.628929 11.105511 10.232292 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028482 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113046 4.392573 12.197016 2.426397 10.192285 29 C 9.577449 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463968 4.230180 11.362725 32 H 4.769407 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899357 5.688811 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295522 7.529824 38 H 3.739955 5.586807 5.063452 5.680927 3.226358 39 H 4.611132 7.203521 3.373345 7.386070 4.187608 40 H 4.581815 8.530249 2.162902 10.014641 5.867471 41 H 5.565295 9.384209 2.144957 9.807369 5.254101 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938023 8.440643 44 H 3.132581 8.506061 5.763955 8.849564 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474744 46 H 7.864544 4.051346 8.925977 2.148186 7.686445 47 H 10.907906 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226345 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413521 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747260 5.236950 6.895100 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173098 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692278 39 H 8.742111 7.057003 9.650028 8.146785 9.392431 40 H 11.161097 10.312260 12.409101 11.648397 12.641516 41 H 11.164504 9.507712 12.112983 10.597557 11.862540 42 H 9.276512 8.867814 10.477182 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867941 8.764435 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061429 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879430 4.030811 2.561921 3.493684 3.465309 39 H 10.550899 4.311898 4.500805 4.652687 3.455694 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013022 5.810847 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593725 5.575010 4.866905 6.222511 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649124 2.380489 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181268 43 H 6.856009 5.696110 6.559567 8.254974 9.369633 44 H 7.140046 8.291946 3.748266 4.555940 6.652982 45 H 8.034730 6.818873 7.355844 9.205078 11.167744 46 H 5.409716 4.672020 4.714835 6.089718 9.581676 47 H 9.745073 8.545817 8.813008 10.686410 13.296514 48 H 7.740583 6.970197 6.780476 8.170889 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465124 4.165545 9.284429 0.000000 45 H 11.571691 9.171288 2.215357 10.154922 0.000000 46 H 8.520422 8.398582 4.799545 8.139923 4.297837 47 H 13.147960 11.231706 4.669500 11.549594 2.454409 48 H 10.575670 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978287288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000310 -0.000004122 -0.000002157 2 9 -0.000000204 -0.000003016 -0.000002029 3 9 0.000000262 0.000001963 -0.000002435 4 8 0.000000124 0.000001804 0.000000698 5 7 -0.000000270 -0.000001586 0.000003134 6 7 -0.000000181 -0.000000297 -0.000001245 7 7 -0.000000138 0.000000209 0.000004300 8 7 -0.000000295 -0.000001664 0.000005072 9 7 0.000000212 0.000003309 0.000002409 10 6 0.000000032 0.000000017 -0.000000270 11 6 0.000000130 -0.000000492 -0.000002282 12 6 -0.000000180 -0.000001911 0.000001309 13 6 0.000000077 0.000000557 -0.000000894 14 6 0.000000289 0.000001489 -0.000003784 15 6 -0.000000101 -0.000001372 -0.000001847 16 6 0.000000001 -0.000000977 -0.000001722 17 6 0.000000275 0.000002610 -0.000000564 18 6 -0.000000055 -0.000001486 -0.000000839 19 6 0.000000041 -0.000000566 -0.000002235 20 6 0.000000339 0.000003124 -0.000001110 21 6 -0.000000436 -0.000002557 0.000003449 22 6 -0.000000318 -0.000003700 -0.000001109 23 6 0.000000215 0.000001514 -0.000001932 24 6 -0.000000016 -0.000000500 -0.000000178 25 6 -0.000000277 0.000000066 0.000005565 26 6 -0.000000020 -0.000001704 0.000000307 27 6 0.000000195 0.000001746 -0.000000024 28 6 -0.000000084 -0.000000735 0.000000699 29 6 0.000000399 0.000002737 0.000000900 30 6 0.000000176 0.000001497 0.000001141 31 6 -0.000000104 0.000002428 0.000001976 32 1 -0.000000018 -0.000001731 -0.000003221 33 1 -0.000000277 -0.000001973 0.000001969 34 1 -0.000000332 -0.000003367 0.000000503 35 1 0.000000364 0.000002731 -0.000002992 36 1 0.000000363 0.000002098 -0.000004205 37 1 0.000000303 0.000001065 -0.000005302 38 1 0.000000085 0.000001935 0.000002157 39 1 0.000000351 0.000003846 0.000000056 40 1 -0.000000054 -0.000001814 -0.000002891 41 1 0.000000463 0.000004723 -0.000000869 42 1 -0.000000463 -0.000004034 0.000002613 43 1 -0.000000365 -0.000004978 -0.000001029 44 1 -0.000000150 0.000001207 0.000006778 45 1 -0.000000345 -0.000003472 0.000000077 46 1 0.000000217 0.000002671 -0.000000187 47 1 -0.000000252 -0.000001732 0.000001226 48 1 0.000000330 0.000004437 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000033 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 Trust test= 0.00D+00 RLast= 5.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.08330230D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 -0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 0.00000 0.00000 0.00000 0.00000 2.14030 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 0.00000 0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 0.00000 0.00000 -0.80467 D7 1.31824 -0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00425 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 -1.03729 D11 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0.00000 3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13273 -0.00000 0.00000 0.00000 0.00000 3.13273 D87 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13433 0.00000 0.00000 0.00001 0.00001 3.13434 D90 -0.00767 0.00000 0.00000 0.00001 0.00001 -0.00766 D91 -0.01180 0.00000 0.00000 0.00001 0.00001 -0.01179 D92 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00258 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0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.918250D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761941 -1.455997 2.590362 2 9 0 -3.561560 -1.046823 1.719228 3 9 0 -6.947958 -0.992623 -1.521402 4 8 0 -0.807808 0.398150 -1.194910 5 7 0 -2.256767 1.996809 0.866900 6 7 0 1.600790 -1.023310 0.196128 7 7 0 -2.030651 2.790690 -0.215346 8 7 0 -3.938274 3.410149 0.846281 9 7 0 8.794282 0.587415 -1.735575 10 6 0 -1.523847 -0.145814 -0.105964 11 6 0 -0.842235 -1.501017 0.250461 12 6 0 -1.428046 0.829452 1.089773 13 6 0 -2.985933 -0.386785 -0.484952 14 6 0 -0.760049 -2.410793 -0.970508 15 6 0 0.517353 -1.309153 0.857988 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439399 -0.163294 -1.786867 18 6 0 2.690200 -0.895049 1.030123 19 6 0 -5.271887 -1.034818 0.121716 20 6 0 -4.766098 -0.362168 -2.155101 21 6 0 -3.399941 2.371780 1.469661 22 6 0 2.418165 -1.093336 2.365035 23 6 0 -5.660589 -0.795969 -1.188479 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618055 -0.172511 26 6 0 5.138319 -0.426544 1.262539 27 6 0 4.131927 -0.414759 -0.932654 28 6 0 6.369652 -0.127747 0.707299 29 6 0 5.358907 -0.115965 -1.500379 30 6 0 6.490980 0.030039 -0.683442 31 6 0 7.755488 0.336301 -1.260648 32 1 0 -1.480910 -1.969989 1.007478 33 1 0 -0.388117 1.150033 1.199538 34 1 0 -1.755028 0.369031 2.022855 35 1 0 -0.120091 -1.965634 -1.733750 36 1 0 -1.752159 -2.572912 -1.399514 37 1 0 -0.343169 -3.381839 -0.694650 38 1 0 -1.067676 1.334295 -1.263730 39 1 0 -2.718106 0.171287 -2.524767 40 1 0 -5.976006 -1.369981 0.872872 41 1 0 -5.106233 -0.186500 -3.168903 42 1 0 -3.783541 1.870534 2.347723 43 1 0 3.092352 -1.056908 3.208880 44 1 0 -3.189158 4.403554 -0.905319 45 1 0 5.064213 -0.543984 2.339120 46 1 0 3.253677 -0.528084 -1.558715 47 1 0 7.242966 -0.014526 1.340705 48 1 0 5.450955 0.006092 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429329 0.000000 3 F 8.750078 4.687463 0.000000 4 O 4.497806 4.261841 6.304149 0.000000 5 N 4.899468 3.419450 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719629 3.123600 4.944875 7 N 5.805594 4.562100 6.340280 2.859919 1.361114 8 N 6.986646 4.557252 5.835111 4.799835 2.196684 9 N 9.349212 12.933415 15.822784 9.619162 11.440496 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123826 6.377916 2.386864 3.823046 12 C 3.503011 2.910069 6.372411 2.406344 1.448852 13 C 4.964608 2.371794 4.139917 2.421650 2.835614 14 C 3.988469 4.116255 6.372198 2.818297 5.004316 15 C 1.755707 4.177089 7.841719 2.980826 4.315693 16 C 5.210254 1.357031 3.592761 3.735869 3.312784 17 C 6.203424 3.617768 3.615003 2.755159 3.620378 18 C 2.543067 6.291454 9.970651 4.342717 5.732535 19 C 6.532893 2.340386 2.347516 4.869795 4.340162 20 C 7.367164 4.114619 2.357872 4.143442 4.581921 21 C 5.764471 3.431508 5.731849 4.208837 1.345650 22 C 1.710372 6.014677 10.140947 5.030372 5.800723 23 C 7.480921 3.594943 1.344183 4.997544 4.859033 24 C 3.975589 7.679274 11.131278 5.174386 6.776326 25 C 6.931906 5.057956 6.174826 4.064918 2.089888 26 C 4.687811 8.733911 12.415670 6.486571 7.792077 27 C 4.985240 8.162213 11.110554 5.013041 7.061831 28 C 6.062722 10.024852 13.530479 7.443850 8.885624 29 C 6.297773 9.529275 12.338067 6.195643 8.250231 30 C 6.763726 10.391632 13.503817 7.325941 9.099166 31 C 8.182439 11.784238 14.765682 8.563772 10.369619 32 H 2.792864 2.384937 6.102384 3.303280 4.044403 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160369 2.315251 6.432914 3.354413 2.058552 35 H 4.442483 4.960945 6.900117 2.520075 5.199011 36 H 4.846371 3.915282 5.432173 3.124239 5.125779 37 H 3.965027 4.651574 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338637 3.879274 40 H 6.953927 2.578818 2.611444 5.840572 5.016777 41 H 8.319629 5.198076 2.599239 4.766017 5.401296 42 H 5.637916 2.992532 5.760323 4.855219 2.130686 43 H 2.443901 6.818630 11.098988 6.059852 6.589623 44 H 7.884499 6.060820 6.605063 4.668828 3.130901 45 H 4.405046 8.662624 12.625258 6.917920 7.887953 46 H 4.927942 7.580333 10.212275 4.181618 6.528682 47 H 6.755973 10.860327 14.509675 8.450717 9.721877 48 H 7.127422 10.038425 12.483567 6.420984 8.672659 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150994 13.294802 0.000000 10 C 3.259542 2.981923 4.402397 10.471726 0.000000 11 C 2.489885 4.477506 5.836095 10.058248 1.558272 12 C 3.661307 2.431650 3.608397 10.608353 1.545998 13 C 4.680497 3.328903 4.134712 11.886403 1.529507 14 C 2.976526 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548836 4.139090 4.254088 12.994160 2.566538 17 C 5.484104 3.630464 4.466748 12.256800 2.548544 18 C 1.377974 6.117376 7.906022 6.863425 4.428345 19 C 6.873089 5.025309 4.696940 14.280696 3.858752 20 C 6.819285 4.602807 4.891212 13.600059 3.841609 21 C 6.177041 2.211265 1.325373 12.734071 3.512920 22 C 2.318871 6.444842 7.936769 7.764973 4.747957 23 C 7.395705 5.194956 4.979764 14.531220 4.325179 24 C 2.452685 6.938164 8.890294 5.399669 5.567448 25 C 6.593929 1.327924 1.355642 12.343104 4.069018 26 C 3.742656 7.995553 9.862962 4.835583 6.807061 27 C 2.837453 6.983323 9.106188 4.835968 5.722196 28 C 4.879075 8.940561 10.899053 3.515383 7.935305 29 C 4.221949 8.043974 10.216548 3.514522 7.022648 30 C 5.079090 8.969866 11.069532 2.592846 8.037529 31 C 6.469239 10.143234 12.273213 1.169490 9.363322 32 H 3.324359 4.945864 5.916967 10.938200 2.137572 33 H 3.112233 2.718744 4.223332 9.656494 2.161814 34 H 4.066578 3.309070 3.924192 11.200957 2.202359 35 H 2.752060 5.345877 7.080545 9.272761 2.816374 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416965 7.837751 10.016562 3.494626 38 H 3.848401 2.036545 4.123305 9.901449 1.933710 39 H 5.242441 3.559114 4.831460 11.546907 2.716139 40 H 7.614853 5.836200 5.196413 15.126031 4.720002 41 H 7.550353 5.200612 5.515588 13.995631 4.713463 42 H 6.480332 3.238616 2.156081 13.286133 3.897750 43 H 3.361928 7.264605 8.658301 7.724211 5.755657 44 H 7.321724 2.102269 2.148518 12.603772 4.910089 45 H 4.100910 8.245146 9.945275 5.638849 7.038431 46 H 2.461049 6.383026 8.545048 5.654548 5.008129 47 H 5.844815 9.812772 11.704400 3.497486 8.886344 48 H 4.853835 8.324297 10.556837 3.495645 7.400305 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525428 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501459 2.900333 3.863581 2.487722 0.000000 16 C 3.175582 3.077197 1.395157 3.821143 4.502908 17 C 3.561666 3.647758 1.396625 3.591184 4.895317 18 C 3.667856 4.465132 5.896801 4.266640 2.218643 19 C 4.455977 4.380382 2.452260 4.841791 5.842315 20 C 4.741351 4.805388 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410047 22 C 3.907408 4.485169 6.150278 4.791929 2.435335 23 C 5.077812 5.074136 2.795741 5.164345 6.528273 24 C 4.932429 5.641408 7.049970 5.295438 3.580019 25 C 5.598197 3.472833 4.017856 6.504805 6.180392 26 C 6.160018 6.687639 8.310161 6.611693 4.721863 27 C 5.227046 6.045789 7.131980 5.283655 4.131766 28 C 7.355671 7.865533 9.434804 7.672025 5.972255 29 C 6.590749 7.325669 8.410754 6.556571 5.515999 30 C 7.549328 8.154405 9.488152 7.656206 6.312976 31 C 8.920764 9.492364 10.793640 8.952378 7.719245 32 H 1.095862 2.801149 2.645558 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642750 34 H 2.733433 1.090664 2.894043 4.204477 3.055640 35 H 2.162049 4.182766 3.502186 1.090986 2.748528 36 H 2.167796 4.228200 2.671661 1.092983 3.441524 37 H 2.163282 4.700648 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743980 3.893884 2.131671 3.594001 4.909473 40 H 5.173023 5.056530 3.427959 5.629169 6.493661 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708870 6.203379 5.552243 43 H 4.942717 5.336943 7.144159 5.843054 3.495846 44 H 6.458161 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752526 8.532581 6.954181 4.842848 46 H 4.582163 5.547605 6.332903 4.472200 3.733362 47 H 8.292694 8.715602 10.397210 8.667875 6.866073 48 H 7.060872 7.837431 8.700664 6.854971 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785490 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125638 2.427381 0.000000 21 C 3.402133 4.127122 6.924968 4.114128 4.741282 22 C 6.649442 7.239773 1.376703 8.010793 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779523 1.463879 9.287645 9.147621 25 C 4.567219 4.128238 7.414608 5.156641 4.759712 26 C 9.123940 9.107438 2.503358 10.490179 10.477685 27 C 8.196525 7.623509 2.482287 9.483031 8.981759 28 C 10.336043 10.121245 3.772444 11.691497 11.500140 29 C 9.523870 8.803096 3.759310 10.793019 10.149138 30 C 10.524804 9.993365 4.270600 11.838380 11.359640 31 C 11.873926 11.218377 5.693944 13.172069 12.572908 32 H 2.772136 3.861112 4.307454 4.003826 4.835231 33 H 4.134293 4.466964 3.699607 5.457699 5.719010 34 H 2.952236 4.199340 4.726888 4.237147 5.201587 35 H 4.537991 3.777440 4.084468 5.554293 4.932953 36 H 3.347810 2.966998 5.334127 4.131387 3.813415 37 H 4.555317 4.597674 4.284891 5.519712 5.551003 38 H 3.973711 2.853334 4.934913 5.020711 4.165435 39 H 3.352958 1.084760 6.559275 3.870447 2.148371 40 H 2.153576 3.868421 8.680634 1.082753 3.412944 41 H 3.841403 2.165386 8.883593 3.402243 1.083672 42 H 3.308063 4.620576 7.161971 3.951119 5.121113 43 H 7.562601 8.271626 2.221464 8.915804 9.539926 44 H 5.448552 4.657881 8.147882 5.913413 5.173084 45 H 9.206931 9.459392 2.733616 10.582663 10.810462 46 H 7.470056 6.706892 2.674743 8.704359 8.043631 47 H 11.248068 11.131790 4.647522 12.615406 12.512359 48 H 9.895625 8.926781 4.628929 11.105508 10.232286 21 22 23 24 25 21 C 0.000000 22 C 6.830746 0.000000 23 C 4.712842 8.830751 0.000000 24 C 8.028483 2.531810 9.800409 0.000000 25 C 2.088018 7.664151 5.218718 8.241948 0.000000 26 C 8.987514 3.009876 11.079729 1.404596 9.261161 27 C 8.382420 3.777857 9.803272 1.404065 8.287746 28 C 10.113050 4.392574 12.197016 2.426397 10.192289 29 C 9.577444 4.954255 11.044862 2.426744 9.312700 30 C 10.389896 5.209895 12.190078 2.806824 10.223380 31 C 11.663677 6.608817 13.463966 4.230180 11.362722 32 H 4.769408 4.220695 4.865210 5.680621 5.927805 33 H 3.261399 3.777076 6.106433 4.772432 3.893303 34 H 2.650050 4.435217 5.188767 6.037586 4.135317 35 H 6.311293 4.899356 5.688810 4.866764 6.504447 36 H 5.949566 5.809697 4.298592 6.363690 6.447186 37 H 6.865292 4.714222 5.933426 5.295522 7.529824 38 H 3.739955 5.586807 5.063451 5.680926 3.226358 39 H 4.611131 7.203521 3.373345 7.386068 4.187607 40 H 4.581817 8.530251 2.162902 10.014641 5.867473 41 H 5.565295 9.384209 2.144957 9.807368 5.254102 42 H 1.081383 6.873571 4.810226 8.374188 3.149091 43 H 7.545241 1.080708 9.798921 2.938023 8.440645 44 H 3.132581 8.506062 5.763957 8.849563 1.081013 45 H 8.994417 2.702597 11.292866 2.164341 9.474753 46 H 7.864535 4.051346 8.925973 2.148186 7.686433 47 H 10.907913 5.048940 13.172288 3.409714 11.036786 48 H 10.014486 5.899608 11.226340 3.410425 9.560119 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789055 1.384583 2.428083 0.000000 30 C 2.413503 2.413521 1.404911 1.403671 0.000000 31 C 3.714563 3.715086 2.451265 2.450636 1.423356 32 H 6.801579 6.138957 8.069404 7.517303 8.391088 33 H 5.747265 5.236946 6.895104 6.474610 7.219555 34 H 6.980635 6.633672 8.245478 7.953394 8.685368 35 H 6.244792 4.596371 7.173096 5.787500 6.985136 36 H 7.692341 6.284747 8.739640 7.524229 8.673953 37 H 6.527716 5.374634 7.590556 6.620333 7.638497 38 H 6.927984 5.495878 7.831754 6.592437 7.692276 39 H 8.742111 7.056998 9.650027 8.146780 9.392428 40 H 11.161099 10.312259 12.409103 11.648396 12.641516 41 H 11.164504 9.507708 12.112982 10.597552 11.862536 42 H 9.276518 8.867811 10.477187 10.116245 10.869276 43 H 2.893369 4.318028 4.226338 5.310344 5.280368 44 H 9.867945 8.764427 10.700658 9.687599 10.624592 45 H 1.085500 3.404462 2.130790 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146021 3.873876 1.084758 3.410531 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786440 0.000000 33 H 8.545933 3.311437 0.000000 34 H 10.061431 2.564595 1.776587 0.000000 35 H 8.218727 3.060421 4.287586 4.715482 0.000000 36 H 9.943749 2.496138 4.740886 4.513053 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879427 4.030811 2.561922 3.493684 3.465309 39 H 10.550895 4.311899 4.500805 4.652687 3.455693 40 H 14.000615 4.536961 6.138541 4.707789 6.437470 41 H 13.013018 5.810848 6.567360 6.204316 5.485125 42 H 12.187018 4.674182 3.656003 2.544585 6.692942 43 H 6.607764 5.156997 4.584943 5.190092 5.964492 44 H 11.681357 6.870150 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822047 6.887356 6.744358 46 H 4.593724 5.575011 4.866898 6.222507 3.671444 47 H 2.674471 8.946558 7.720722 9.031963 8.214238 48 H 2.673212 8.048979 7.046032 8.555315 5.969178 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119274 4.649124 2.380487 0.000000 40 H 4.944863 6.183328 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717249 2.499215 4.300358 42 H 6.157313 6.977077 4.550392 5.269132 4.181270 43 H 6.856008 5.696109 6.559567 8.254974 9.369636 44 H 7.140047 8.291947 3.748266 4.555940 6.652984 45 H 8.034728 6.818868 7.355849 9.205080 11.167747 46 H 5.409719 4.672026 4.714824 6.089710 9.581673 47 H 9.745071 8.545813 8.813012 10.686410 13.296517 48 H 7.740585 6.970202 6.780468 8.170882 12.014710 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522594 0.000000 44 H 5.465124 4.165545 9.284431 0.000000 45 H 11.571693 9.171298 2.215357 10.154932 0.000000 46 H 8.520416 8.398575 4.799545 8.139909 4.297837 47 H 13.147960 11.231714 4.669500 11.549601 2.454409 48 H 10.575663 10.629211 6.335631 9.837445 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977417988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.22D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1353 387. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 -0.000004163 -0.000001879 2 9 -0.000000184 -0.000003013 -0.000002006 3 9 0.000000299 0.000001967 -0.000002424 4 8 0.000000167 0.000001862 0.000000701 5 7 -0.000000256 -0.000001531 0.000002941 6 7 0.000000368 -0.000000163 -0.000001225 7 7 -0.000000182 0.000000143 0.000004440 8 7 -0.000000435 -0.000001590 0.000005073 9 7 0.000000256 0.000003330 0.000002391 10 6 -0.000000010 0.000000087 -0.000000293 11 6 -0.000000075 -0.000000478 -0.000002460 12 6 -0.000000281 -0.000001810 0.000001295 13 6 0.000000105 0.000000545 -0.000000845 14 6 0.000000279 0.000001453 -0.000003815 15 6 0.000000019 -0.000001379 -0.000001793 16 6 -0.000000064 -0.000000992 -0.000001712 17 6 0.000000240 0.000002619 -0.000000630 18 6 -0.000000168 -0.000001548 -0.000000871 19 6 0.000000031 -0.000000559 -0.000002281 20 6 0.000000311 0.000003114 -0.000001084 21 6 -0.000000294 -0.000002678 0.000003522 22 6 -0.000000249 -0.000003625 -0.000001396 23 6 0.000000219 0.000001511 -0.000001909 24 6 -0.000000106 -0.000000524 -0.000000128 25 6 -0.000000130 0.000000014 0.000005493 26 6 -0.000000365 -0.000001769 0.000000208 27 6 0.000000080 0.000001700 0.000000300 28 6 -0.000000141 -0.000000791 0.000001169 29 6 -0.000000018 0.000002685 0.000000640 30 6 0.000000064 0.000001477 0.000001189 31 6 0.000000391 0.000002527 0.000001746 32 1 -0.000000061 -0.000001756 -0.000003157 33 1 -0.000000231 -0.000001995 0.000001966 34 1 -0.000000329 -0.000003418 0.000000535 35 1 0.000000380 0.000002755 -0.000002987 36 1 0.000000351 0.000002103 -0.000004197 37 1 0.000000316 0.000001051 -0.000005278 38 1 0.000000093 0.000001914 0.000002172 39 1 0.000000348 0.000003840 0.000000055 40 1 -0.000000045 -0.000001810 -0.000002896 41 1 0.000000472 0.000004724 -0.000000864 42 1 -0.000000490 -0.000004050 0.000002644 43 1 -0.000000488 -0.000004984 -0.000001115 44 1 -0.000000169 0.000001230 0.000006766 45 1 -0.000000289 -0.000003444 0.000000007 46 1 0.000000301 0.000002679 -0.000000181 47 1 -0.000000153 -0.000001709 0.000001229 48 1 0.000000398 0.000004451 0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000047 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.39169151D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 0.00000 -0.00000 -0.00000 2.65430 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55797 -0.00000 0.00000 -0.00000 -0.00000 1.55797 A2 1.86442 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.064969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455999 2.590359 2 9 0 -3.561557 -1.046822 1.719228 3 9 0 -6.947960 -0.992621 -1.521397 4 8 0 -0.807809 0.398151 -1.194913 5 7 0 -2.256766 1.996808 0.866900 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938273 3.410147 0.846284 9 7 0 8.794284 0.587414 -1.735571 10 6 0 -1.523847 -0.145813 -0.105967 11 6 0 -0.842235 -1.501017 0.250457 12 6 0 -1.428044 0.829451 1.089771 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410792 -0.970513 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824012 0.435021 17 6 0 -3.439401 -0.163294 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034816 0.121719 20 6 0 -4.766101 -0.362167 -2.155099 21 6 0 -3.399939 2.371778 1.469664 22 6 0 2.418163 -1.093336 2.365034 23 6 0 -5.660591 -0.795968 -1.188476 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068444 3.618054 -0.172508 26 6 0 5.138316 -0.426535 1.262541 27 6 0 4.131929 -0.414768 -0.932655 28 6 0 6.369650 -0.127739 0.707302 29 6 0 5.358910 -0.115974 -1.500379 30 6 0 6.490981 0.030038 -0.683440 31 6 0 7.755490 0.336300 -1.260645 32 1 0 -1.480910 -1.969990 1.007473 33 1 0 -0.388115 1.150032 1.199535 34 1 0 -1.755025 0.369029 2.022854 35 1 0 -0.120090 -1.965632 -1.733755 36 1 0 -1.752159 -2.572910 -1.399520 37 1 0 -0.343170 -3.381838 -0.694656 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718109 0.171287 -2.524768 40 1 0 -5.976005 -1.369980 0.872876 41 1 0 -5.106237 -0.186499 -3.168900 42 1 0 -3.783538 1.870530 2.347725 43 1 0 3.092350 -1.056909 3.208878 44 1 0 -3.189160 4.403554 -0.905315 45 1 0 5.064207 -0.543966 2.339122 46 1 0 3.253682 -0.528100 -1.558717 47 1 0 7.242962 -0.014510 1.340709 48 1 0 5.450961 0.006076 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429325 0.000000 3 F 8.750075 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419448 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123602 4.944874 7 N 5.805592 4.562098 6.340280 2.859919 1.361114 8 N 6.986643 4.557248 5.835109 4.799834 2.196684 9 N 9.349212 12.933414 15.822789 9.619165 11.440496 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837348 3.123827 6.377916 2.386864 3.823046 12 C 3.503009 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421651 2.835613 14 C 3.988470 4.116257 6.372199 2.818297 5.004316 15 C 1.755707 4.177088 7.841718 2.980828 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312782 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291451 9.970651 4.342719 5.732533 19 C 6.532889 2.340386 2.347516 4.869795 4.340161 20 C 7.367162 4.114619 2.357872 4.143443 4.581922 21 C 5.764467 3.431505 5.731848 4.208837 1.345650 22 C 1.710372 6.014672 10.140944 5.030373 5.800720 23 C 7.480918 3.594943 1.344183 4.997545 4.859032 24 C 3.975589 7.679271 11.131278 5.174388 6.776324 25 C 6.931904 5.057953 6.174826 4.064918 2.089888 26 C 4.687811 8.733906 12.415669 6.486570 7.792070 27 C 4.985240 8.162212 11.110557 5.013046 7.061835 28 C 6.062721 10.024848 13.530479 7.443850 8.885618 29 C 6.297772 9.529275 12.338071 6.195648 8.250235 30 C 6.763725 10.391630 13.503820 7.325944 9.099165 31 C 8.182439 11.784236 14.765685 8.563775 10.369619 32 H 2.792864 2.384938 6.102382 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160364 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846371 3.915285 5.432174 3.124238 5.125779 37 H 3.965028 4.651576 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953923 2.578818 2.611444 5.840572 5.016775 41 H 8.319628 5.198075 2.599239 4.766018 5.401296 42 H 5.637911 2.992528 5.760322 4.855218 2.130686 43 H 2.443901 6.818625 11.098985 6.059853 6.589619 44 H 7.884497 6.060817 6.605062 4.668828 3.130900 45 H 4.405046 8.662618 12.625255 6.917916 7.887941 46 H 4.927941 7.580335 10.212281 4.181627 6.528691 47 H 6.755972 10.860321 14.509674 8.450715 9.721868 48 H 7.127422 10.038426 12.483574 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150997 13.294804 0.000000 10 C 3.259543 2.981923 4.402396 10.471727 0.000000 11 C 2.489885 4.477505 5.836094 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608352 1.545997 13 C 4.680498 3.328903 4.134710 11.886405 1.529507 14 C 2.976527 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548837 4.139089 4.254086 12.994161 2.566538 17 C 5.484106 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117375 7.906020 6.863426 4.428345 19 C 6.873089 5.025308 4.696937 14.280698 3.858752 20 C 6.819287 4.602808 4.891212 13.600065 3.841609 21 C 6.177040 2.211265 1.325373 12.734072 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747956 23 C 7.395706 5.194956 4.979762 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742656 7.995547 9.862955 4.835584 6.807058 27 C 2.837452 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940556 10.899047 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079089 8.969867 11.069532 2.592847 8.037529 31 C 6.469239 10.143236 12.273214 1.169490 9.363323 32 H 3.324359 4.945864 5.916966 10.938200 2.137571 33 H 3.112232 2.718744 4.223332 9.656492 2.161814 34 H 4.066576 3.309070 3.924192 11.200954 2.202359 35 H 2.752061 5.345877 7.080545 9.272762 2.816375 36 H 4.023632 5.499821 6.754236 11.014901 2.759747 37 H 3.183571 6.416965 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242444 3.559116 4.831460 11.546913 2.716140 40 H 7.614853 5.836199 5.196409 15.126032 4.720002 41 H 7.550356 5.200613 5.515588 13.995638 4.713463 42 H 6.480330 3.238616 2.156081 13.286132 3.897749 43 H 3.361928 7.264603 8.658296 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245134 9.945262 5.638850 7.038427 46 H 2.461048 6.383039 8.545059 5.654549 5.008135 47 H 5.844814 9.812764 11.704390 3.497487 8.886341 48 H 4.853834 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821145 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465130 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798631 2.532087 3.406111 5.983014 5.410046 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164347 6.528273 24 C 4.932429 5.641405 7.049970 5.295439 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687633 8.310159 6.611695 4.721863 27 C 5.227046 6.045791 7.131984 5.283654 4.131765 28 C 7.355670 7.865527 9.434803 7.672027 5.972255 29 C 6.590749 7.325670 8.410757 6.556569 5.515998 30 C 7.549329 8.154403 9.488153 7.656207 6.312976 31 C 8.920765 9.492363 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055637 35 H 2.162049 4.182766 3.502188 1.090986 2.748529 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433866 2.692270 3.769124 3.741902 39 H 3.743979 3.893885 2.131671 3.594000 4.909474 40 H 5.173023 5.056529 3.427959 5.629171 6.493660 41 H 5.621537 5.718177 3.426277 5.354413 7.007205 42 H 4.941369 2.866120 3.708868 6.203379 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813039 7.234649 7.034380 45 H 6.337549 6.752516 8.532577 6.954185 4.842847 46 H 4.582163 5.547611 6.332909 4.472197 3.733362 47 H 8.292694 8.715594 10.397208 8.667877 6.866072 48 H 7.060872 7.837435 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785491 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402131 4.127122 6.924965 4.114126 4.741282 22 C 6.649440 7.239773 1.376703 8.010790 8.519381 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779525 1.463879 9.287644 9.147623 25 C 4.567217 4.128238 7.414607 5.156639 4.759712 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623514 2.482287 9.483033 8.981764 28 C 10.336041 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759309 10.793021 10.149144 30 C 10.524804 9.993369 4.270600 11.838381 11.359644 31 C 11.873927 11.218382 5.693945 13.172070 12.572913 32 H 2.772135 3.861110 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699604 5.457699 5.719010 34 H 2.952236 4.199341 4.726883 4.237147 5.201588 35 H 4.537993 3.777442 4.084469 5.554296 4.932955 36 H 3.347813 2.966998 5.334128 4.131390 3.813415 37 H 4.555318 4.597674 4.284892 5.519713 5.551003 38 H 3.973710 2.853335 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559277 3.870447 2.148371 40 H 2.153576 3.868421 8.680632 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308060 4.620575 7.161968 3.951117 5.121112 43 H 7.562597 8.271625 2.221464 8.915800 9.539925 44 H 5.448550 4.657881 8.147882 5.913411 5.173084 45 H 9.206926 9.459390 2.733616 10.582658 10.810460 46 H 7.470061 6.706899 2.674743 8.704364 8.043639 47 H 11.248064 11.131790 4.647522 12.615403 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232294 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712841 8.830749 0.000000 24 C 8.028480 2.531810 9.800410 0.000000 25 C 2.088018 7.664149 5.218717 8.241948 0.000000 26 C 8.987506 3.009875 11.079727 1.404596 9.261155 27 C 8.382423 3.777856 9.803276 1.404065 8.287754 28 C 10.113044 4.392573 12.197016 2.426397 10.192284 29 C 9.577448 4.954255 11.044867 2.426744 9.312707 30 C 10.389895 5.209895 12.190080 2.806824 10.223381 31 C 11.663677 6.608817 13.463969 4.230180 11.362725 32 H 4.769407 4.220695 4.865208 5.680620 5.927803 33 H 3.261399 3.777073 6.106433 4.772429 3.893303 34 H 2.650050 4.435211 5.188767 6.037582 4.135317 35 H 6.311293 4.899357 5.688812 4.866765 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933427 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680928 3.226358 39 H 4.611132 7.203522 3.373345 7.386071 4.187608 40 H 4.581815 8.530248 2.162902 10.014640 5.867471 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873565 4.810224 8.374184 3.149091 43 H 7.545236 1.080707 9.798918 2.938022 8.440642 44 H 3.132582 8.506060 5.763955 8.849563 1.081013 45 H 8.994404 2.702596 11.292863 2.164341 9.474741 46 H 7.864544 4.051345 8.925979 2.148186 7.686446 47 H 10.907903 5.048940 13.172287 3.409714 11.036777 48 H 10.014493 5.899607 11.226347 3.410425 9.560132 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517302 8.391088 33 H 5.747258 5.236948 6.895097 6.474612 7.219552 34 H 6.980627 6.633672 8.245471 7.953393 8.685365 35 H 6.244793 4.596370 7.173098 5.787499 6.985136 36 H 7.692343 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638498 38 H 6.927982 5.495885 7.831753 6.592443 7.692278 39 H 8.742112 7.057005 9.650029 8.146787 9.392432 40 H 11.161096 10.312260 12.409100 11.648397 12.641516 41 H 11.164505 9.507714 12.112984 10.597559 11.862541 42 H 9.276509 8.867813 10.477179 10.116247 10.869274 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867939 8.764435 10.700654 9.687608 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545931 3.311438 0.000000 34 H 10.061428 2.564595 1.776587 0.000000 35 H 8.218728 3.060421 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740886 4.513054 1.773174 37 H 8.929344 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550901 4.311897 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437473 41 H 13.013024 5.810846 6.567360 6.204317 5.485127 42 H 12.187016 4.674180 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190086 5.964493 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822036 6.887344 6.744361 46 H 4.593725 5.575010 4.866905 6.222510 3.671441 47 H 2.674472 8.946558 7.720713 9.031954 8.214241 48 H 2.673213 8.048979 7.046036 8.555317 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969032 4.805276 0.000000 39 H 3.119273 4.649123 2.380489 0.000000 40 H 4.944866 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246510 4.717251 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181267 43 H 6.856009 5.696110 6.559567 8.254974 9.369631 44 H 7.140046 8.291946 3.748266 4.555941 6.652982 45 H 8.034731 6.818874 7.355843 9.205078 11.167742 46 H 5.409716 4.672019 4.714836 6.089720 9.581677 47 H 9.745074 8.545818 8.813008 10.686411 13.296513 48 H 7.740583 6.970197 6.780477 8.170891 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522587 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571691 9.171285 2.215357 10.154920 0.000000 46 H 8.520425 8.398582 4.799544 8.139924 4.297837 47 H 13.147961 11.231703 4.669500 11.549593 2.454409 48 H 10.575672 10.629217 6.335631 9.837460 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8978563433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000004133 -0.000001885 2 9 -0.000000206 -0.000003022 -0.000002030 3 9 0.000000304 0.000001970 -0.000002426 4 8 0.000000131 0.000001806 0.000000671 5 7 -0.000000259 -0.000001515 0.000003031 6 7 0.000000356 -0.000000199 -0.000001155 7 7 -0.000000191 0.000000172 0.000004382 8 7 -0.000000402 -0.000001625 0.000005127 9 7 0.000000305 0.000003325 0.000002366 10 6 0.000000049 0.000000081 -0.000000274 11 6 -0.000000099 -0.000000536 -0.000002477 12 6 -0.000000276 -0.000001805 0.000001310 13 6 0.000000121 0.000000539 -0.000000865 14 6 0.000000288 0.000001467 -0.000003816 15 6 -0.000000071 -0.000001376 -0.000001860 16 6 -0.000000066 -0.000001006 -0.000001655 17 6 0.000000233 0.000002620 -0.000000640 18 6 -0.000000187 -0.000001490 -0.000000900 19 6 0.000000056 -0.000000553 -0.000002271 20 6 0.000000313 0.000003111 -0.000001084 21 6 -0.000000365 -0.000002668 0.000003492 22 6 -0.000000207 -0.000003665 -0.000001393 23 6 0.000000210 0.000001513 -0.000001941 24 6 -0.000000047 -0.000000519 -0.000000081 25 6 -0.000000124 0.000000029 0.000005467 26 6 -0.000000353 -0.000001744 0.000000134 27 6 0.000000149 0.000001700 0.000000283 28 6 -0.000000140 -0.000000779 0.000001109 29 6 0.000000075 0.000002684 0.000000690 30 6 0.000000136 0.000001485 0.000001125 31 6 0.000000106 0.000002492 0.000001887 32 1 -0.000000046 -0.000001763 -0.000003144 33 1 -0.000000229 -0.000001995 0.000001968 34 1 -0.000000330 -0.000003412 0.000000541 35 1 0.000000382 0.000002758 -0.000002989 36 1 0.000000354 0.000002110 -0.000004194 37 1 0.000000312 0.000001058 -0.000005278 38 1 0.000000083 0.000001932 0.000002164 39 1 0.000000371 0.000003852 0.000000057 40 1 -0.000000045 -0.000001812 -0.000002892 41 1 0.000000473 0.000004724 -0.000000863 42 1 -0.000000478 -0.000004020 0.000002617 43 1 -0.000000462 -0.000004991 -0.000001091 44 1 -0.000000170 0.000001227 0.000006776 45 1 -0.000000279 -0.000003456 0.000000021 46 1 0.000000296 0.000002692 -0.000000199 47 1 -0.000000165 -0.000001715 0.000001209 48 1 0.000000396 0.000004456 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000034 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 4.00D-11 DEPred=-1.06D-12 R=-3.76D+01 Trust test=-3.76D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.34570301D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 0.00000 0.00000 0.00000 0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.952697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.456000 2.590358 2 9 0 -3.561556 -1.046822 1.719229 3 9 0 -6.947962 -0.992623 -1.521393 4 8 0 -0.807811 0.398151 -1.194915 5 7 0 -2.256765 1.996808 0.866899 6 7 0 1.600790 -1.023309 0.196125 7 7 0 -2.030650 2.790690 -0.215346 8 7 0 -3.938271 3.410149 0.846284 9 7 0 8.794285 0.587414 -1.735568 10 6 0 -1.523848 -0.145814 -0.105968 11 6 0 -0.842235 -1.501018 0.250455 12 6 0 -1.428043 0.829451 1.089770 13 6 0 -2.985934 -0.386785 -0.484953 14 6 0 -0.760049 -2.410791 -0.970515 15 6 0 0.517353 -1.309154 0.857983 16 6 0 -3.939318 -0.824013 0.435023 17 6 0 -3.439403 -0.163294 -1.786866 18 6 0 2.690199 -0.895049 1.030121 19 6 0 -5.271887 -1.034817 0.121721 20 6 0 -4.766103 -0.362168 -2.155097 21 6 0 -3.399938 2.371780 1.469663 22 6 0 2.418163 -1.093337 2.365033 23 6 0 -5.660592 -0.795969 -1.188473 24 6 0 3.998430 -0.576512 0.455660 25 6 0 -3.068443 3.618055 -0.172509 26 6 0 5.138316 -0.426535 1.262541 27 6 0 4.131930 -0.414767 -0.932654 28 6 0 6.369650 -0.127739 0.707304 29 6 0 5.358911 -0.115973 -1.500377 30 6 0 6.490982 0.030039 -0.683438 31 6 0 7.755491 0.336300 -1.260643 32 1 0 -1.480910 -1.969990 1.007472 33 1 0 -0.388114 1.150031 1.199533 34 1 0 -1.755024 0.369030 2.022853 35 1 0 -0.120090 -1.965631 -1.733756 36 1 0 -1.752158 -2.572909 -1.399522 37 1 0 -0.343170 -3.381838 -0.694658 38 1 0 -1.067679 1.334295 -1.263733 39 1 0 -2.718112 0.171287 -2.524768 40 1 0 -5.976004 -1.369981 0.872879 41 1 0 -5.106241 -0.186500 -3.168898 42 1 0 -3.783536 1.870532 2.347725 43 1 0 3.092349 -1.056911 3.208877 44 1 0 -3.189159 4.403555 -0.905317 45 1 0 5.064206 -0.543968 2.339123 46 1 0 3.253683 -0.528098 -1.558717 47 1 0 7.242962 -0.014511 1.340711 48 1 0 5.450962 0.006078 -2.574479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429323 0.000000 3 F 8.750074 4.687463 0.000000 4 O 4.497809 4.261842 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382399 8.719631 3.123604 4.944874 7 N 5.805593 4.562100 6.340281 2.859919 1.361114 8 N 6.986643 4.557251 5.835111 4.799834 2.196684 9 N 9.349212 12.933413 15.822792 9.619167 11.440495 10 C 3.769826 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377915 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964606 2.371794 4.139917 2.421650 2.835614 14 C 3.988470 4.116258 6.372200 2.818296 5.004316 15 C 1.755707 4.177087 7.841718 2.980829 4.315692 16 C 5.210249 1.357031 3.592761 3.735869 3.312784 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291450 9.970651 4.342721 5.732532 19 C 6.532888 2.340386 2.347516 4.869795 4.340162 20 C 7.367162 4.114619 2.357872 4.143442 4.581922 21 C 5.764467 3.431507 5.731849 4.208837 1.345650 22 C 1.710372 6.014671 10.140943 5.030375 5.800720 23 C 7.480917 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679270 11.131279 5.174390 6.776323 25 C 6.931905 5.057955 6.174828 4.064918 2.089888 26 C 4.687810 8.733904 12.415669 6.486572 7.792069 27 C 4.985240 8.162212 11.110559 5.013048 7.061834 28 C 6.062721 10.024847 13.530480 7.443852 8.885617 29 C 6.297772 9.529274 12.338074 6.195650 8.250233 30 C 6.763725 10.391629 13.503822 7.325946 9.099164 31 C 8.182439 11.784236 14.765688 8.563777 10.369618 32 H 2.792864 2.384937 6.102381 3.303280 4.044404 33 H 3.169924 3.894482 7.417952 2.544573 2.078348 34 H 3.160364 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960948 6.900122 2.520074 5.199011 36 H 4.846372 3.915287 5.432175 3.124236 5.125779 37 H 3.965028 4.651576 7.072137 3.841154 5.918626 38 H 5.097771 4.559299 6.329191 0.973979 2.528328 39 H 6.397135 4.495186 4.500342 2.338638 3.879275 40 H 6.953921 2.578818 2.611444 5.840572 5.016777 41 H 8.319627 5.198076 2.599239 4.766018 5.401297 42 H 5.637911 2.992531 5.760323 4.855218 2.130686 43 H 2.443900 6.818622 11.098984 6.059855 6.589619 44 H 7.884498 6.060819 6.605065 4.668828 3.130900 45 H 4.405045 8.662616 12.625255 6.917919 7.887940 46 H 4.927941 7.580335 10.212283 4.181629 6.528690 47 H 6.755972 10.860320 14.509674 8.450718 9.721867 48 H 7.127422 10.038426 12.483577 6.420993 8.672666 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124567 2.269318 0.000000 9 N 7.620515 11.150997 13.294803 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489886 4.477505 5.836095 10.058249 1.558272 12 C 3.661305 2.431650 3.608397 10.608351 1.545998 13 C 4.680499 3.328904 4.134711 11.886407 1.529507 14 C 2.976528 5.407413 6.876423 10.042900 2.541841 15 C 1.301384 4.945006 6.490342 8.878688 2.539501 16 C 5.548837 4.139091 4.254088 12.994162 2.566539 17 C 5.484107 3.630466 4.466748 12.256808 2.548544 18 C 1.377974 6.117375 7.906019 6.863426 4.428345 19 C 6.873089 5.025310 4.696940 14.280699 3.858752 20 C 6.819288 4.602809 4.891213 13.600068 3.841609 21 C 6.177039 2.211265 1.325373 12.734070 3.512919 22 C 2.318871 6.444840 7.936765 7.764973 4.747957 23 C 7.395706 5.194957 4.979764 14.531227 4.325179 24 C 2.452685 6.938163 8.890291 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343106 4.069018 26 C 3.742655 7.995546 9.862953 4.835584 6.807059 27 C 2.837452 6.983329 9.106193 4.835969 5.722200 28 C 4.879075 8.940556 10.899046 3.515384 7.935303 29 C 4.221948 8.043979 10.216553 3.514522 7.022652 30 C 5.079089 8.969867 11.069531 2.592847 8.037530 31 C 6.469239 10.143236 12.273213 1.169490 9.363324 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112230 2.718744 4.223332 9.656491 2.161814 34 H 4.066575 3.309070 3.924193 11.200953 2.202359 35 H 2.752061 5.345877 7.080545 9.272763 2.816375 36 H 4.023632 5.499821 6.754237 11.014901 2.759747 37 H 3.183572 6.416964 7.837751 10.016564 3.494626 38 H 3.848404 2.036545 4.123304 9.901454 1.933710 39 H 5.242446 3.559116 4.831460 11.546917 2.716139 40 H 7.614853 5.836201 5.196412 15.126032 4.720002 41 H 7.550357 5.200614 5.515588 13.995642 4.713463 42 H 6.480330 3.238616 2.156081 13.286131 3.897749 43 H 3.361927 7.264603 8.658296 7.724210 5.755656 44 H 7.321724 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245135 9.945261 5.638850 7.038427 46 H 2.461048 6.383038 8.545058 5.654549 5.008135 47 H 5.844814 9.812764 11.704389 3.497487 8.886342 48 H 4.853834 8.324307 10.556847 3.495645 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047448 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821146 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465129 5.896801 4.266641 2.218643 19 C 4.455976 4.380382 2.452260 4.841794 5.842314 20 C 4.741350 4.805389 2.441105 4.652802 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410045 22 C 3.907408 4.485166 6.150276 4.791930 2.435334 23 C 5.077812 5.074136 2.795741 5.164348 6.528273 24 C 4.932430 5.641404 7.049971 5.295439 3.580018 25 C 5.598196 3.472833 4.017856 6.504805 6.180391 26 C 6.160018 6.687632 8.310159 6.611695 4.721862 27 C 5.227046 6.045790 7.131985 5.283654 4.131765 28 C 7.355671 7.865526 9.434804 7.672027 5.972255 29 C 6.590749 7.325669 8.410759 6.556570 5.515998 30 C 7.549329 8.154403 9.488154 7.656207 6.312976 31 C 8.920765 9.492362 10.793644 8.952379 7.719245 32 H 1.095862 2.801150 2.645556 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186514 2.642749 34 H 2.733432 1.090664 2.894043 4.204478 3.055637 35 H 2.162049 4.182765 3.502189 1.090986 2.748529 36 H 2.167796 4.228201 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728958 38 H 3.222203 2.433867 2.692270 3.769123 3.741903 39 H 3.743979 3.893885 2.131671 3.594001 4.909475 40 H 5.173023 5.056530 3.427959 5.629172 6.493659 41 H 5.621537 5.718177 3.426277 5.354414 7.007206 42 H 4.941370 2.866121 3.708869 6.203380 5.552241 43 H 4.942717 5.336940 7.144157 5.843055 3.495846 44 H 6.458160 4.456020 4.813041 7.234649 7.034380 45 H 6.337549 6.752516 8.532577 6.954185 4.842847 46 H 4.582164 5.547610 6.332911 4.472198 3.733362 47 H 8.292694 8.715594 10.397209 8.667878 6.866072 48 H 7.060873 7.837434 8.700671 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656552 6.785492 0.000000 19 C 1.385040 2.785723 8.014957 0.000000 20 C 2.757824 1.391143 8.125640 2.427381 0.000000 21 C 3.402132 4.127122 6.924964 4.114127 4.741283 22 C 6.649438 7.239774 1.376703 8.010788 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941632 7.779527 1.463879 9.287644 9.147625 25 C 4.567219 4.128239 7.414606 5.156642 4.759714 26 C 9.123936 9.107439 2.503358 10.490176 10.477686 27 C 8.196527 7.623516 2.482287 9.483034 8.981767 28 C 10.336041 10.121248 3.772444 11.691495 11.500143 29 C 9.523873 8.803104 3.759309 10.793022 10.149147 30 C 10.524804 9.993372 4.270600 11.838382 11.359647 31 C 11.873928 11.218385 5.693944 13.172071 12.572916 32 H 2.772134 3.861110 4.307454 4.003824 4.835228 33 H 4.134293 4.466964 3.699603 5.457699 5.719010 34 H 2.952236 4.199340 4.726882 4.237147 5.201588 35 H 4.537995 3.777444 4.084469 5.554298 4.932957 36 H 3.347814 2.966998 5.334128 4.131392 3.813415 37 H 4.555318 4.597674 4.284893 5.519713 5.551003 38 H 3.973711 2.853334 4.934916 5.020711 4.165436 39 H 3.352958 1.084760 6.559279 3.870447 2.148371 40 H 2.153576 3.868421 8.680631 1.082753 3.412944 41 H 3.841403 2.165386 8.883596 3.402243 1.083672 42 H 3.308062 4.620575 7.161966 3.951118 5.121112 43 H 7.562596 8.271626 2.221464 8.915799 9.539925 44 H 5.448552 4.657881 8.147882 5.913413 5.173086 45 H 9.206925 9.459391 2.733616 10.582657 10.810460 46 H 7.470062 6.706902 2.674743 8.704365 8.043642 47 H 11.248064 11.131792 4.647522 12.615403 12.512361 48 H 9.895630 8.926792 4.628929 11.105514 10.232297 21 22 23 24 25 21 C 0.000000 22 C 6.830741 0.000000 23 C 4.712842 8.830748 0.000000 24 C 8.028479 2.531809 9.800411 0.000000 25 C 2.088018 7.664149 5.218719 8.241947 0.000000 26 C 8.987505 3.009875 11.079728 1.404596 9.261154 27 C 8.382422 3.777856 9.803278 1.404065 8.287753 28 C 10.113042 4.392573 12.197017 2.426397 10.192283 29 C 9.577446 4.954254 11.044869 2.426744 9.312706 30 C 10.389893 5.209895 12.190082 2.806824 10.223381 31 C 11.663676 6.608817 13.463971 4.230181 11.362724 32 H 4.769408 4.220694 4.865207 5.680620 5.927804 33 H 3.261399 3.777073 6.106433 4.772428 3.893303 34 H 2.650050 4.435210 5.188767 6.037580 4.135317 35 H 6.311294 4.899356 5.688814 4.866765 6.504447 36 H 5.949567 5.809697 4.298594 6.363691 6.447185 37 H 6.865292 4.714223 5.933427 5.295524 7.529824 38 H 3.739955 5.586809 5.063452 5.680929 3.226358 39 H 4.611131 7.203523 3.373345 7.386074 4.187608 40 H 4.581817 8.530246 2.162902 10.014639 5.867474 41 H 5.565295 9.384210 2.144957 9.807373 5.254103 42 H 1.081383 6.873565 4.810225 8.374182 3.149091 43 H 7.545235 1.080707 9.798917 2.938022 8.440642 44 H 3.132582 8.506061 5.763958 8.849563 1.081013 45 H 8.994403 2.702596 11.292863 2.164341 9.474741 46 H 7.864543 4.051345 8.925981 2.148186 7.686445 47 H 10.907902 5.048939 13.172288 3.409714 11.036777 48 H 10.014492 5.899607 11.226350 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714564 3.715087 2.451265 2.450637 1.423357 32 H 6.801578 6.138956 8.069404 7.517302 8.391088 33 H 5.747256 5.236946 6.895096 6.474610 7.219551 34 H 6.980625 6.633670 8.245469 7.953392 8.685363 35 H 6.244793 4.596370 7.173098 5.787499 6.985137 36 H 7.692343 6.284747 8.739642 7.524228 8.673954 37 H 6.527720 5.374632 7.590560 6.620331 7.638498 38 H 6.927984 5.495886 7.831755 6.592445 7.692281 39 H 8.742114 7.057008 9.650032 8.146790 9.392436 40 H 11.161095 10.312260 12.409099 11.648398 12.641516 41 H 11.164507 9.507717 12.112987 10.597562 11.862545 42 H 9.276507 8.867811 10.477177 10.116246 10.869272 43 H 2.893367 4.318027 4.226337 5.310343 5.280367 44 H 9.867939 8.764435 10.700654 9.687607 10.624594 45 H 1.085500 3.404461 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147684 3.410571 1.084926 2.158299 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545930 3.311439 0.000000 34 H 10.061426 2.564596 1.776587 0.000000 35 H 8.218728 3.060422 4.287583 4.715481 0.000000 36 H 9.943751 2.496138 4.740885 4.513055 1.773174 37 H 8.929344 2.486968 4.912007 4.842231 1.770630 38 H 8.879433 4.030811 2.561921 3.493684 3.465308 39 H 10.550905 4.311897 4.500805 4.652687 3.455696 40 H 14.000617 4.536959 6.138541 4.707789 6.437474 41 H 13.013028 5.810845 6.567360 6.204317 5.485129 42 H 12.187015 4.674182 3.656003 2.544585 6.692942 43 H 6.607763 5.156996 4.584941 5.190085 5.964492 44 H 11.681360 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822035 6.887343 6.744361 46 H 4.593725 5.575011 4.866902 6.222509 3.671441 47 H 2.674472 8.946557 7.720713 9.031952 8.214241 48 H 2.673213 8.048979 7.046034 8.555315 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969030 4.805276 0.000000 39 H 3.119272 4.649124 2.380489 0.000000 40 H 4.944868 6.183329 5.997489 4.953118 0.000000 41 H 4.480570 6.246511 4.717250 2.499215 4.300357 42 H 6.157315 6.977077 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559569 8.254975 9.369629 44 H 7.140046 8.291946 3.748265 4.555941 6.652984 45 H 8.034731 6.818875 7.355846 9.205080 11.167740 46 H 5.409717 4.672021 4.714838 6.089723 9.581678 47 H 9.745074 8.545818 8.813011 10.686414 13.296512 48 H 7.740584 6.970198 6.780479 8.170895 12.014715 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423556 7.522586 0.000000 44 H 5.465126 4.165545 9.284429 0.000000 45 H 11.571693 9.171283 2.215356 10.154921 0.000000 46 H 8.520428 8.398581 4.799544 8.139923 4.297837 47 H 13.147964 11.231701 4.669499 11.549593 2.454409 48 H 10.575677 10.629216 6.335630 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977620744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2792. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1626 1463. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000004127 -0.000002196 2 9 -0.000000195 -0.000003009 -0.000002058 3 9 0.000000239 0.000001959 -0.000002441 4 8 0.000000131 0.000001855 0.000000728 5 7 -0.000000253 -0.000001610 0.000003064 6 7 -0.000000315 -0.000000307 -0.000001221 7 7 -0.000000166 0.000000180 0.000004377 8 7 -0.000000345 -0.000001646 0.000005052 9 7 0.000000116 0.000003294 0.000002457 10 6 0.000000013 -0.000000006 -0.000000259 11 6 0.000000157 -0.000000466 -0.000002240 12 6 -0.000000188 -0.000001910 0.000001294 13 6 0.000000047 0.000000565 -0.000000891 14 6 0.000000301 0.000001489 -0.000003782 15 6 -0.000000112 -0.000001375 -0.000001911 16 6 0.000000029 -0.000000962 -0.000001729 17 6 0.000000298 0.000002610 -0.000000526 18 6 -0.000000056 -0.000001519 -0.000000861 19 6 0.000000048 -0.000000568 -0.000002235 20 6 0.000000333 0.000003125 -0.000001123 21 6 -0.000000353 -0.000002584 0.000003475 22 6 -0.000000332 -0.000003694 -0.000001031 23 6 0.000000217 0.000001514 -0.000001924 24 6 0.000000015 -0.000000494 -0.000000202 25 6 -0.000000248 0.000000079 0.000005531 26 6 -0.000000023 -0.000001708 0.000000293 27 6 0.000000199 0.000001754 -0.000000001 28 6 -0.000000086 -0.000000753 0.000000795 29 6 0.000000312 0.000002737 0.000000844 30 6 0.000000056 0.000001471 0.000001207 31 6 0.000000180 0.000002484 0.000001844 32 1 0.000000002 -0.000001728 -0.000003230 33 1 -0.000000295 -0.000001970 0.000001969 34 1 -0.000000329 -0.000003368 0.000000484 35 1 0.000000358 0.000002724 -0.000002987 36 1 0.000000369 0.000002098 -0.000004208 37 1 0.000000299 0.000001068 -0.000005308 38 1 0.000000102 0.000001923 0.000002152 39 1 0.000000343 0.000003839 0.000000061 40 1 -0.000000057 -0.000001815 -0.000002894 41 1 0.000000461 0.000004724 -0.000000875 42 1 -0.000000475 -0.000004038 0.000002621 43 1 -0.000000355 -0.000004971 -0.000001007 44 1 -0.000000159 0.000001215 0.000006778 45 1 -0.000000333 -0.000003463 0.000000089 46 1 0.000000216 0.000002666 -0.000000201 47 1 -0.000000232 -0.000001721 0.000001211 48 1 0.000000358 0.000004436 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000035 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 Trust test= 0.00D+00 RLast= 5.33D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.59916364D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31781 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26729 A6 1.95069 0.00000 0.00000 0.00000 0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00000 2.09486 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.002922D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115973 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905316 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253682 -0.528098 -1.558717 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792072 27 C 4.985240 8.162213 11.110557 5.013046 7.061836 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338071 6.195648 8.250235 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182439 11.784237 14.765685 8.563775 10.369620 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915284 5.432174 3.124238 5.125778 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992530 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605063 4.668828 3.130901 45 H 4.405046 8.662619 12.625256 6.917917 7.887943 46 H 4.927942 7.580336 10.212280 4.181627 6.528691 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483573 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994161 2.566538 17 C 5.484105 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559115 4.831460 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515588 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038428 46 H 2.461048 6.383038 8.545059 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853835 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060873 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084468 5.554295 4.932955 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951118 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539925 44 H 5.448550 4.657881 8.147882 5.913411 5.173084 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113046 4.392573 12.197016 2.426398 10.192285 29 C 9.577448 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680928 3.226358 39 H 4.611132 7.203521 3.373345 7.386071 4.187608 40 H 4.581816 8.530249 2.162902 10.014640 5.867472 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474743 46 H 7.864544 4.051346 8.925978 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226346 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692279 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112984 10.597557 11.862540 42 H 9.276511 8.867814 10.477182 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764435 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167743 46 H 5.409717 4.672020 4.714836 6.089719 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780477 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571691 9.171288 2.215357 10.154922 0.000000 46 H 8.520423 8.398582 4.799545 8.139923 4.297837 47 H 13.147961 11.231706 4.669500 11.549594 2.454409 48 H 10.575671 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977853350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3345 2940. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 -0.000004147 -0.000001943 2 9 -0.000000183 -0.000003036 -0.000001930 3 9 0.000000319 0.000001971 -0.000002420 4 8 0.000000155 0.000001809 0.000000697 5 7 -0.000000214 -0.000001597 0.000003050 6 7 0.000000109 -0.000000230 -0.000001227 7 7 -0.000000138 0.000000195 0.000004324 8 7 -0.000000282 -0.000001632 0.000005003 9 7 0.000000141 0.000003296 0.000002447 10 6 0.000000013 0.000000056 -0.000000292 11 6 0.000000028 -0.000000488 -0.000002390 12 6 -0.000000226 -0.000001849 0.000001281 13 6 0.000000119 0.000000565 -0.000000896 14 6 0.000000278 0.000001475 -0.000003797 15 6 0.000000070 -0.000001350 -0.000001873 16 6 -0.000000069 -0.000000980 -0.000001785 17 6 0.000000227 0.000002613 -0.000000620 18 6 -0.000000215 -0.000001530 -0.000000862 19 6 0.000000008 -0.000000565 -0.000002267 20 6 0.000000336 0.000003115 -0.000001068 21 6 -0.000000442 -0.000002548 0.000003473 22 6 -0.000000268 -0.000003663 -0.000001245 23 6 0.000000207 0.000001514 -0.000001939 24 6 -0.000000078 -0.000000514 -0.000000161 25 6 -0.000000300 0.000000043 0.000005616 26 6 -0.000000153 -0.000001731 0.000000283 27 6 0.000000112 0.000001719 0.000000107 28 6 -0.000000092 -0.000000755 0.000000895 29 6 0.000000213 0.000002715 0.000000779 30 6 0.000000008 0.000001456 0.000001244 31 6 0.000000332 0.000002528 0.000001772 32 1 -0.000000052 -0.000001751 -0.000003187 33 1 -0.000000245 -0.000001982 0.000001970 34 1 -0.000000339 -0.000003400 0.000000542 35 1 0.000000373 0.000002747 -0.000002986 36 1 0.000000349 0.000002098 -0.000004206 37 1 0.000000311 0.000001055 -0.000005288 38 1 0.000000077 0.000001934 0.000002173 39 1 0.000000348 0.000003842 0.000000058 40 1 -0.000000046 -0.000001812 -0.000002892 41 1 0.000000472 0.000004724 -0.000000860 42 1 -0.000000479 -0.000004059 0.000002653 43 1 -0.000000441 -0.000004984 -0.000001088 44 1 -0.000000144 0.000001197 0.000006780 45 1 -0.000000329 -0.000003463 0.000000057 46 1 0.000000256 0.000002674 -0.000000176 47 1 -0.000000204 -0.000001720 0.000001226 48 1 0.000000369 0.000004446 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000020 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 Trust test= 0.00D+00 RLast= 5.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00240 0.00307 0.00483 0.00539 Eigenvalues --- 0.00731 0.01011 0.01329 0.01380 0.01541 Eigenvalues --- 0.01630 0.01808 0.01936 0.02031 0.02043 Eigenvalues --- 0.02108 0.02120 0.02129 0.02159 0.02172 Eigenvalues --- 0.02175 0.02195 0.02206 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02267 0.02284 0.02331 Eigenvalues --- 0.02433 0.02470 0.02820 0.03010 0.03915 Eigenvalues --- 0.04732 0.04962 0.05175 0.05477 0.05629 Eigenvalues --- 0.05668 0.05927 0.06101 0.06685 0.06922 Eigenvalues --- 0.07757 0.07938 0.08700 0.09256 0.12705 Eigenvalues --- 0.14271 0.15197 0.15679 0.15983 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16015 0.16024 Eigenvalues --- 0.16027 0.16056 0.16076 0.16392 0.17409 Eigenvalues --- 0.17938 0.18723 0.19727 0.20982 0.21995 Eigenvalues --- 0.22439 0.22819 0.23179 0.23590 0.23808 Eigenvalues --- 0.24127 0.24533 0.24600 0.24880 0.24971 Eigenvalues --- 0.25080 0.25521 0.26055 0.26359 0.27189 Eigenvalues --- 0.27612 0.28589 0.29426 0.30302 0.31642 Eigenvalues --- 0.32116 0.33222 0.33307 0.33866 0.34412 Eigenvalues --- 0.34490 0.34551 0.34667 0.34847 0.35215 Eigenvalues --- 0.35340 0.35382 0.35465 0.35533 0.35634 Eigenvalues --- 0.35651 0.35683 0.35953 0.36007 0.36319 Eigenvalues --- 0.36773 0.41000 0.41711 0.42449 0.42623 Eigenvalues --- 0.42869 0.43421 0.45184 0.45465 0.45784 Eigenvalues --- 0.46510 0.46721 0.47039 0.47263 0.47516 Eigenvalues --- 0.48118 0.48280 0.48574 0.49952 0.51364 Eigenvalues --- 0.52374 0.53108 0.54466 0.55217 0.59224 Eigenvalues --- 0.62219 0.64630 1.22308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.39619036D-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= 1.36981510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 0.00000 0.00000 0.00000 0.00000 3.31781 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56442 0.00000 0.00000 0.00000 0.00000 2.56442 R4 2.54014 -0.00000 0.00000 -0.00000 -0.00000 2.54014 R5 2.66874 -0.00000 0.00000 -0.00000 -0.00000 2.66874 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73793 0.00000 0.00000 -0.00000 -0.00000 2.73793 R9 2.54291 0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 -0.00000 0.00000 -0.00000 -0.00000 2.60399 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50459 -0.00000 0.00000 -0.00000 -0.00000 2.50459 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 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-0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.453473D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4122 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2652 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8232 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8167 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.558 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9061 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7662 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0006 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2987 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8324 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7504 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1579 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7424 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5038 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0576 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.179 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9774 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5742 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2209 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6324 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7229 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8519 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4726 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.75 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.84 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6302 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.074 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.293 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3856 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7235 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4136 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5648 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3962 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2845 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8419 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1799 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1874 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7798 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2435 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.877 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8786 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6601 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2928 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0466 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1926 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0544 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7528 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3862 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5869 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0269 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6519 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4053 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9399 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4644 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5553 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9763 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4928 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4025 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1046 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5374 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8718 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5908 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4763 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2071 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3146 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9867 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1842 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8291 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9674 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8013 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2313 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8969 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3162 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7869 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9017 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3583 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.74 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6564 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1538 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1898 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0334 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0328 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4588 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3109 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3717 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6995 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9972 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1042 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5296 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1311 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9099 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4324 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0614 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7853 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.762 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7442 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0203 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2977 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2828 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3576 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2229 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4051 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3534 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1101 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.879 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2639 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2434 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0453 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5678 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.476 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9717 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4789 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8273 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9804 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4744 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1682 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0241 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.6436 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0502 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8579 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4066 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1484 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5627 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.807 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.638 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7764 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3775 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9325 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6532 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0476 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3163 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2439 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3921 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4312 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9327 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0014 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2463 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1616 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.21 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5423 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6269 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4727 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2796 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6358 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9997 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7426 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4261 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8316 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1985 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0592 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0168 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2189 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4091 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1734 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3706 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9717 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0319 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6258 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4587 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4169 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.21 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6657 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0613 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9291 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7123 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2781 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2366 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.492 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.514 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5839 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.4392 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.6759 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.301 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9791 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1057 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1461 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7691 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8911 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0233 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1183 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9673 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8852 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.148 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.092 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8748 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8694 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.128 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1082 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8944 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0117 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9871 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9556 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0456 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0437 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9487 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9589 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0487 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0545 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9428 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9466 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.056 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0387 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9689 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115973 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905316 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253682 -0.528098 -1.558717 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792072 27 C 4.985240 8.162213 11.110557 5.013046 7.061836 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338071 6.195648 8.250235 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182439 11.784237 14.765685 8.563775 10.369620 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915284 5.432174 3.124238 5.125778 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992530 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605063 4.668828 3.130901 45 H 4.405046 8.662619 12.625256 6.917917 7.887943 46 H 4.927942 7.580336 10.212280 4.181627 6.528691 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483573 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994161 2.566538 17 C 5.484105 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559115 4.831460 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515588 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038428 46 H 2.461048 6.383038 8.545059 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853835 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060873 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084468 5.554295 4.932955 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951118 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539925 44 H 5.448550 4.657881 8.147882 5.913411 5.173084 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113046 4.392573 12.197016 2.426398 10.192285 29 C 9.577448 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680928 3.226358 39 H 4.611132 7.203521 3.373345 7.386071 4.187608 40 H 4.581816 8.530249 2.162902 10.014640 5.867472 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474743 46 H 7.864544 4.051346 8.925978 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226346 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692279 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112984 10.597557 11.862540 42 H 9.276511 8.867814 10.477182 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764435 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167743 46 H 5.409717 4.672020 4.714836 6.089719 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780477 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571691 9.171288 2.215357 10.154922 0.000000 46 H 8.520423 8.398582 4.799545 8.139923 4.297837 47 H 13.147961 11.231706 4.669500 11.549594 2.454409 48 H 10.575671 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58371 -24.54670 -24.53746 -18.99372 -14.29186 Alpha occ. eigenvalues -- -14.23006 -14.20040 -14.19661 -14.19516 -10.16458 Alpha occ. eigenvalues -- -10.16142 -10.15268 -10.13819 -10.13737 -10.12248 Alpha occ. eigenvalues -- -10.12052 -10.11408 -10.11301 -10.11251 -10.10320 Alpha occ. eigenvalues -- -10.09942 -10.09651 -10.09220 -10.09147 -10.08617 Alpha occ. eigenvalues -- -10.08486 -10.08422 -10.08261 -10.08077 -10.07741 Alpha occ. eigenvalues -- -10.05927 -7.93778 -5.84915 -5.84509 -5.84125 Alpha occ. eigenvalues -- -1.21776 -1.21166 -1.05702 -1.01340 -0.94122 Alpha occ. eigenvalues -- -0.88506 -0.87239 -0.84558 -0.84319 -0.82159 Alpha occ. eigenvalues -- -0.79440 -0.77614 -0.76734 -0.74086 -0.73371 Alpha occ. eigenvalues -- -0.73269 -0.71197 -0.69659 -0.64142 -0.62764 Alpha occ. eigenvalues -- -0.60652 -0.60359 -0.60047 -0.59330 -0.57579 Alpha occ. eigenvalues -- -0.56595 -0.55492 -0.53051 -0.52611 -0.51132 Alpha occ. eigenvalues -- -0.51003 -0.50455 -0.48497 -0.48245 -0.46572 Alpha occ. eigenvalues -- -0.46256 -0.44798 -0.44314 -0.43891 -0.43211 Alpha occ. eigenvalues -- -0.42599 -0.42260 -0.41788 -0.41124 -0.40849 Alpha occ. eigenvalues -- -0.40385 -0.40129 -0.39970 -0.39578 -0.39088 Alpha occ. eigenvalues -- -0.38130 -0.37457 -0.37266 -0.36137 -0.35620 Alpha occ. eigenvalues -- -0.34631 -0.34260 -0.33945 -0.33388 -0.33312 Alpha occ. eigenvalues -- -0.33056 -0.32819 -0.32767 -0.32608 -0.31791 Alpha occ. eigenvalues -- -0.30730 -0.29980 -0.28172 -0.27878 -0.26332 Alpha occ. eigenvalues -- -0.26156 -0.26047 -0.25424 -0.25206 -0.24660 Alpha occ. eigenvalues -- -0.24288 -0.22908 -0.21180 Alpha virt. eigenvalues -- -0.08878 -0.05739 -0.04241 -0.04113 -0.03462 Alpha virt. eigenvalues -- -0.03067 -0.00981 0.00155 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05890 0.06805 0.07639 0.08077 0.09017 Alpha virt. eigenvalues -- 0.10320 0.10802 0.10862 0.11544 0.11840 Alpha virt. eigenvalues -- 0.12686 0.12811 0.13554 0.13772 0.14579 Alpha virt. eigenvalues -- 0.14803 0.15091 0.15324 0.15652 0.16562 Alpha virt. eigenvalues -- 0.17053 0.17505 0.18090 0.18681 0.19326 Alpha virt. eigenvalues -- 0.19763 0.20087 0.20322 0.21022 0.22051 Alpha virt. eigenvalues -- 0.22851 0.23220 0.23970 0.24758 0.25306 Alpha virt. eigenvalues -- 0.27299 0.28564 0.28803 0.29468 0.30616 Alpha virt. eigenvalues -- 0.31614 0.31861 0.32353 0.33813 0.34887 Alpha virt. eigenvalues -- 0.36338 0.37271 0.37708 0.38429 0.39068 Alpha virt. eigenvalues -- 0.40535 0.41772 0.42960 0.43995 0.46720 Alpha virt. eigenvalues -- 0.47439 0.48615 0.49201 0.49781 0.50316 Alpha virt. eigenvalues -- 0.50469 0.50887 0.51113 0.51996 0.52689 Alpha virt. eigenvalues -- 0.52866 0.53498 0.54136 0.54411 0.55094 Alpha virt. eigenvalues -- 0.55298 0.55939 0.56712 0.57215 0.57244 Alpha virt. eigenvalues -- 0.57275 0.57690 0.57975 0.58486 0.58934 Alpha virt. eigenvalues -- 0.59516 0.59842 0.60621 0.60689 0.61714 Alpha virt. eigenvalues -- 0.62192 0.63005 0.63257 0.63904 0.64211 Alpha virt. eigenvalues -- 0.64307 0.64381 0.64839 0.65575 0.66311 Alpha virt. eigenvalues -- 0.67434 0.68602 0.69737 0.70532 0.71451 Alpha virt. eigenvalues -- 0.71577 0.72009 0.72749 0.73282 0.73701 Alpha virt. eigenvalues -- 0.75069 0.75683 0.76375 0.76788 0.76932 Alpha virt. eigenvalues -- 0.77026 0.77474 0.78759 0.78909 0.79466 Alpha virt. eigenvalues -- 0.80293 0.80519 0.80762 0.81117 0.81427 Alpha virt. eigenvalues -- 0.82069 0.82271 0.83057 0.83861 0.84536 Alpha virt. eigenvalues -- 0.84694 0.85120 0.85807 0.86114 0.86411 Alpha virt. eigenvalues -- 0.86621 0.87533 0.88007 0.88561 0.89063 Alpha virt. eigenvalues -- 0.90259 0.91758 0.91926 0.92961 0.93557 Alpha virt. eigenvalues -- 0.93845 0.95493 0.95644 0.95864 0.97627 Alpha virt. eigenvalues -- 0.98039 0.99364 0.99984 1.00672 1.01574 Alpha virt. eigenvalues -- 1.02618 1.03222 1.04696 1.06178 1.08073 Alpha virt. eigenvalues -- 1.08631 1.10394 1.10757 1.11957 1.12774 Alpha virt. eigenvalues -- 1.14007 1.14850 1.15634 1.16391 1.16906 Alpha virt. eigenvalues -- 1.17641 1.18316 1.19268 1.20000 1.20693 Alpha virt. eigenvalues -- 1.21107 1.22334 1.22996 1.23745 1.25338 Alpha virt. eigenvalues -- 1.26504 1.26937 1.28174 1.28869 1.30273 Alpha virt. eigenvalues -- 1.30573 1.31110 1.31449 1.32664 1.33155 Alpha virt. eigenvalues -- 1.33331 1.33944 1.34554 1.35259 1.35716 Alpha virt. eigenvalues -- 1.36217 1.36677 1.37255 1.38677 1.39780 Alpha virt. eigenvalues -- 1.40766 1.41316 1.41681 1.43184 1.44234 Alpha virt. eigenvalues -- 1.44908 1.46089 1.47547 1.48122 1.48601 Alpha virt. eigenvalues -- 1.49786 1.51115 1.51888 1.53000 1.54007 Alpha virt. eigenvalues -- 1.57383 1.58039 1.59393 1.60261 1.61803 Alpha virt. eigenvalues -- 1.62993 1.63821 1.65123 1.67786 1.69216 Alpha virt. eigenvalues -- 1.70671 1.72111 1.72717 1.73404 1.74384 Alpha virt. eigenvalues -- 1.74667 1.75081 1.75553 1.76866 1.78315 Alpha virt. eigenvalues -- 1.78632 1.78758 1.79092 1.79757 1.80895 Alpha virt. eigenvalues -- 1.80996 1.81419 1.83052 1.84026 1.84476 Alpha virt. eigenvalues -- 1.85484 1.86021 1.86317 1.87497 1.88440 Alpha virt. eigenvalues -- 1.89637 1.90092 1.90664 1.91288 1.91838 Alpha virt. eigenvalues -- 1.91906 1.92149 1.92754 1.93220 1.94756 Alpha virt. eigenvalues -- 1.95156 1.96253 1.96948 1.97104 1.97860 Alpha virt. eigenvalues -- 1.98971 1.99634 2.01571 2.02388 2.03235 Alpha virt. eigenvalues -- 2.04236 2.04389 2.04972 2.05238 2.06639 Alpha virt. eigenvalues -- 2.07882 2.08188 2.08846 2.09601 2.10461 Alpha virt. eigenvalues -- 2.11198 2.11450 2.13333 2.13902 2.14581 Alpha virt. eigenvalues -- 2.17790 2.18870 2.20452 2.21192 2.22446 Alpha virt. 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-0.000008 0.000124 -0.000031 -0.000002 -0.000000 0.000584 35 H -0.027550 -0.000158 0.000035 -0.000000 -0.000000 0.000000 36 H -0.026693 -0.000041 -0.000054 -0.000001 -0.000003 -0.000000 37 H 0.554197 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344959 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518712 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.485237 -0.000117 0.000014 41 H 0.000000 0.000002 -0.003806 -0.000117 0.504362 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000014 -0.000000 0.457321 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000090 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029988 -0.000000 -0.000018 0.000088 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004567 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003611 0.000000 -0.000010 0.014716 0.000001 -0.000004 7 N 0.000000 -0.045466 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038407 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000717 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002802 -0.000000 -0.000001 -0.000328 -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 -0.006946 0.000000 -0.008321 -0.008673 -0.000145 -0.000128 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006108 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365027 -0.000000 0.003753 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034069 -0.037367 0.001445 0.001575 25 C 0.000000 0.404324 0.000000 -0.000000 0.000000 0.000000 26 C 0.001639 -0.000000 0.371997 0.003718 -0.024544 0.000436 27 C -0.000189 -0.000000 0.003896 0.375688 0.000513 -0.024781 28 C 0.000082 -0.000000 -0.028144 0.000479 0.375987 0.003297 29 C 0.000001 -0.000000 0.000546 -0.031730 0.003191 0.376573 30 C -0.000001 0.000000 0.002451 0.002583 -0.036473 -0.037139 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003434 -0.003621 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459184 -0.000000 0.000430 -0.000006 0.000001 0.000000 44 H -0.000000 0.485589 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000430 -0.000000 0.533685 -0.000145 -0.003804 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514905 0.000016 -0.003671 47 H 0.000001 -0.000000 -0.003804 0.000016 0.502534 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003671 -0.000137 0.503986 Mulliken charges: 1 1 S 0.294249 2 F -0.332689 3 F -0.329993 4 O -0.618062 5 N -0.264389 6 N -0.486250 7 N -0.338757 8 N -0.521161 9 N -0.534526 10 C 0.293557 11 C -0.123370 12 C -0.109049 13 C -0.022259 14 C -0.378914 15 C 0.061960 16 C 0.383348 17 C -0.156237 18 C 0.289117 19 C -0.284035 20 C -0.219374 21 C 0.251405 22 C -0.408111 23 C 0.423426 24 C 0.067386 25 C 0.205940 26 C -0.164552 27 C -0.155630 28 C -0.139135 29 C -0.133277 30 C 0.055724 31 C 0.271599 32 H 0.144526 33 H 0.182246 34 H 0.170784 35 H 0.153824 36 H 0.133270 37 H 0.143765 38 H 0.358933 39 H 0.163437 40 H 0.198176 41 H 0.179541 42 H 0.207411 43 H 0.208636 44 H 0.183483 45 H 0.157909 46 H 0.169106 47 H 0.184132 48 H 0.182881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294249 2 F -0.332689 3 F -0.329993 4 O -0.259129 5 N -0.264389 6 N -0.486250 7 N -0.338757 8 N -0.521161 9 N -0.534526 10 C 0.293557 11 C 0.021156 12 C 0.243981 13 C -0.022259 14 C 0.051945 15 C 0.061960 16 C 0.383348 17 C 0.007200 18 C 0.289117 19 C -0.085859 20 C -0.039834 21 C 0.458816 22 C -0.199476 23 C 0.423426 24 C 0.067386 25 C 0.389423 26 C -0.006644 27 C 0.013476 28 C 0.044997 29 C 0.049604 30 C 0.055724 31 C 0.271599 Electronic spatial extent (au): = 17571.7253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5068 Y= -2.9485 Z= 5.3295 Tot= 8.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.9968 YY= -188.2816 ZZ= -166.1970 XY= 0.0284 XZ= 27.9158 YZ= -4.8751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5050 YY= 16.2102 ZZ= 38.2948 XY= 0.0284 XZ= 27.9158 YZ= -4.8751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -680.9838 YYY= 23.5396 ZZZ= -35.9777 XYY= 10.5095 XXY= -109.1899 XXZ= 236.9462 XZZ= -28.3746 YZZ= 14.7939 YYZ= -38.0229 XYZ= 32.1558 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27065.6210 YYYY= -2551.6894 ZZZZ= -1999.2118 XXXY= -52.4107 XXXZ= 1965.2302 YYYX= 540.9604 YYYZ= -38.3772 ZZZX= 119.2535 ZZZY= 54.3522 XXYY= -3837.0237 XXZZ= -3532.2327 YYZZ= -785.3170 XXYZ= 20.0701 YYXZ= 75.1065 ZZXY= 52.5235 N-N= 3.101897785335D+03 E-N=-1.040609699053D+04 KE= 1.783671554634D+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=acetonitrile)\\gaussian input\\0,1\S,0.7619 403485,-1.4559982415,2.590359743\F,-3.5615578948,-1.046822574,1.719227 8179\F,-6.9479596184,-0.9926221041,-1.5213983836\O,-0.8078090686,0.398 1513468,-1.1949117241\N,-2.2567662705,1.9968078584,0.8669005514\N,1.60 07900152,-1.0233096329,0.1961262945\N,-2.0306511246,2.7906900559,-0.21 53443105\N,-3.9382737381,3.4101474721,0.8462839724\N,8.7942843564,0.58 74132077,-1.7355723138\C,-1.523847624,-0.1458132711,-0.1059659921\C,-0 .8422354166,-1.501017238,0.2504579455\C,-1.4280446752,0.8294511439,1.0 897719946\C,-2.9859332113,-0.3867843642,-0.4849526367\C,-0.7600485994, -2.4107912972,-0.9705124253\C,0.5173526556,-1.3091538402,0.8579854651\ C,-3.9393180956,-0.8240130999,0.4350211366\C,-3.4394005709,-0.16329333 32,-1.7868665308\C,2.690199323,-0.8950487982,1.030121974\C,-5.27188666 99,-1.0348172815,0.1217181067\C,-4.7661003708,-0.3621668079,-2.1550994 342\C,-3.3999402282,2.3717787762,1.469663505\C,2.418163691,-1.09333603 37,2.3650338697\C,-5.6605905984,-0.7959685713,-1.1884770001\C,3.998430 3565,-0.5765125883,0.4556592381\C,-3.068444718,3.6180542572,-0.1725082 559\C,5.1383168617,-0.4265359619,1.2625400201\C,4.1319294016,-0.414767 0382,-0.9326546732\C,6.3696503351,-0.1277399399,0.7073013633\C,5.35890 98868,-0.1159734765,-1.5003788457\C,6.4909815064,0.0300379993,-0.68344 0122\C,7.7554900103,0.3362991726,-1.2606460839\H,-1.4809099365,-1.9699 896574,1.0074742791\H,-0.3881154821,1.150031877,1.1995362265\H,-1.7550 261489,0.3690296498,2.0228545838\H,-0.120090187,-1.9656312843,-1.73375 36997\H,-1.75215842,-2.5729095545,-1.3995191891\H,-0.3431694763,-3.381 8377042,-0.6946547273\H,-1.0676774637,1.3342961154,-1.2637305032\H,-2. 7181083229,0.1712879098,-2.5247675218\H,-5.9760051321,-1.3699811389,0. 872874425\H,-5.1062363335,-0.1864988557,-3.1689007217\H,-3.7835392353, 1.870530872,2.3477247715\H,3.0923507513,-1.0569082811,3.2088783376\H,- 3.1891601964,4.4035544648,-0.9053157173\H,5.0642083108,-0.5439681444,2 .3391218986\H,3.2536818216,-0.528098233,-1.5587166116\H,7.2429629391,- 0.0145118744,1.3407083879\H,5.4509602567,0.006077043,-2.574480484\\Ver sion=ES64L-G16RevA.03\HF=-1795.2898817\RMSD=8.183e-09\RMSF=2.027e-06\D ipole=-2.1665432,-1.160017,2.0967747\Quadrupole=-40.5231569,12.051906, 28.4712509,0.021132,20.7546825,-3.6244893\PG=C01 [X(C22H17F2N5O1S1)]\\ @ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 1 days 3 hours 17 minutes 43.9 seconds. Elapsed time: 0 days 6 hours 50 minutes 3.6 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 05:39:45 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-33917.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7619403485,-1.4559982415,2.590359743 F,0,-3.5615578948,-1.046822574,1.7192278179 F,0,-6.9479596184,-0.9926221041,-1.5213983836 O,0,-0.8078090686,0.3981513468,-1.1949117241 N,0,-2.2567662705,1.9968078584,0.8669005514 N,0,1.6007900152,-1.0233096329,0.1961262945 N,0,-2.0306511246,2.7906900559,-0.2153443105 N,0,-3.9382737381,3.4101474721,0.8462839724 N,0,8.7942843564,0.5874132077,-1.7355723138 C,0,-1.523847624,-0.1458132711,-0.1059659921 C,0,-0.8422354166,-1.501017238,0.2504579455 C,0,-1.4280446752,0.8294511439,1.0897719946 C,0,-2.9859332113,-0.3867843642,-0.4849526367 C,0,-0.7600485994,-2.4107912972,-0.9705124253 C,0,0.5173526556,-1.3091538402,0.8579854651 C,0,-3.9393180956,-0.8240130999,0.4350211366 C,0,-3.4394005709,-0.1632933332,-1.7868665308 C,0,2.690199323,-0.8950487982,1.030121974 C,0,-5.2718866699,-1.0348172815,0.1217181067 C,0,-4.7661003708,-0.3621668079,-2.1550994342 C,0,-3.3999402282,2.3717787762,1.469663505 C,0,2.418163691,-1.0933360337,2.3650338697 C,0,-5.6605905984,-0.7959685713,-1.1884770001 C,0,3.9984303565,-0.5765125883,0.4556592381 C,0,-3.068444718,3.6180542572,-0.1725082559 C,0,5.1383168617,-0.4265359619,1.2625400201 C,0,4.1319294016,-0.4147670382,-0.9326546732 C,0,6.3696503351,-0.1277399399,0.7073013633 C,0,5.3589098868,-0.1159734765,-1.5003788457 C,0,6.4909815064,0.0300379993,-0.683440122 C,0,7.7554900103,0.3362991726,-1.2606460839 H,0,-1.4809099365,-1.9699896574,1.0074742791 H,0,-0.3881154821,1.150031877,1.1995362265 H,0,-1.7550261489,0.3690296498,2.0228545838 H,0,-0.120090187,-1.9656312843,-1.7337536997 H,0,-1.75215842,-2.5729095545,-1.3995191891 H,0,-0.3431694763,-3.3818377042,-0.6946547273 H,0,-1.0676774637,1.3342961154,-1.2637305032 H,0,-2.7181083229,0.1712879098,-2.5247675218 H,0,-5.9760051321,-1.3699811389,0.872874425 H,0,-5.1062363335,-0.1864988557,-3.1689007217 H,0,-3.7835392353,1.870530872,2.3477247715 H,0,3.0923507513,-1.0569082811,3.2088783376 H,0,-3.1891601964,4.4035544648,-0.9053157173 H,0,5.0642083108,-0.5439681444,2.3391218986 H,0,3.2536818216,-0.528098233,-1.5587166116 H,0,7.2429629391,-0.0145118744,1.3407083879 H,0,5.4509602567,0.006077043,-2.574480484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7104 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3442 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4122 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4489 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3456 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3014 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.378 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3279 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3254 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3556 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1695 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5249 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5015 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4639 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3874 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4046 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4041 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0855 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4049 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4037 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2652 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8232 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8167 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.558 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9061 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7662 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.0006 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2987 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8324 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7828 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7504 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1579 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7424 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5038 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0576 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.179 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9774 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5742 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2209 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6324 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7229 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8519 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4726 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.75 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1362 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.84 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6302 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.074 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.293 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3856 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7235 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4136 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5648 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.3962 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2845 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8419 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9778 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1799 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0287 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1874 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7798 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2435 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.877 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8786 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6601 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2928 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0466 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1926 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0544 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7528 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3862 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5869 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0269 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6519 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.4053 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9399 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4644 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5553 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9763 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4928 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4025 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1046 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5374 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8718 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5908 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.4763 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.2071 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3146 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9867 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1842 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8291 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9674 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8013 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2313 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8969 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3162 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7869 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9017 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3583 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.74 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6564 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1538 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1898 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0334 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0328 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4588 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3109 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3717 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.6995 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.9972 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.1042 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.5296 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1311 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9099 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4324 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0614 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7853 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.762 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.7442 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0203 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2977 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2828 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3576 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2229 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4051 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.3534 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1101 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.879 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2639 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2434 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0453 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5678 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.476 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9717 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.4789 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.8273 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.9804 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.4744 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.1682 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.0241 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.6436 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -170.0502 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.8579 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.4066 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.1484 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.5627 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.807 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.638 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.7764 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3775 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9325 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.6532 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0476 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.3163 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.2439 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.3921 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.4312 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.9327 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0014 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2463 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1616 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.21 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5423 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.6269 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4727 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2796 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.6358 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 101.9997 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.7426 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4261 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8316 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.1985 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.0592 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0168 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2189 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4091 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1734 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3706 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9717 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0319 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6258 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4587 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4169 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.21 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6657 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0613 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9291 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7123 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.2781 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2366 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.492 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.514 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2587 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.5839 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.4392 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.6759 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.301 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9791 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.1057 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1461 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7691 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8911 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0233 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1183 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9673 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.8852 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.148 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.092 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.8748 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8694 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.128 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.1082 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8944 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0117 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9871 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.9556 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0456 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0437 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9487 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9589 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0487 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0545 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9428 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9466 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.056 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0387 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9587 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9689 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0338 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 0.761940 -1.455998 2.590360 2 9 0 -3.561558 -1.046823 1.719228 3 9 0 -6.947960 -0.992622 -1.521398 4 8 0 -0.807809 0.398151 -1.194912 5 7 0 -2.256766 1.996808 0.866901 6 7 0 1.600790 -1.023310 0.196126 7 7 0 -2.030651 2.790690 -0.215344 8 7 0 -3.938274 3.410147 0.846284 9 7 0 8.794284 0.587413 -1.735572 10 6 0 -1.523848 -0.145813 -0.105966 11 6 0 -0.842235 -1.501017 0.250458 12 6 0 -1.428045 0.829451 1.089772 13 6 0 -2.985933 -0.386784 -0.484953 14 6 0 -0.760049 -2.410791 -0.970512 15 6 0 0.517353 -1.309154 0.857985 16 6 0 -3.939318 -0.824013 0.435021 17 6 0 -3.439401 -0.163293 -1.786867 18 6 0 2.690199 -0.895049 1.030122 19 6 0 -5.271887 -1.034817 0.121718 20 6 0 -4.766100 -0.362167 -2.155099 21 6 0 -3.399940 2.371779 1.469664 22 6 0 2.418164 -1.093336 2.365034 23 6 0 -5.660591 -0.795969 -1.188477 24 6 0 3.998430 -0.576513 0.455659 25 6 0 -3.068445 3.618054 -0.172508 26 6 0 5.138317 -0.426536 1.262540 27 6 0 4.131929 -0.414767 -0.932655 28 6 0 6.369650 -0.127740 0.707301 29 6 0 5.358910 -0.115973 -1.500379 30 6 0 6.490982 0.030038 -0.683440 31 6 0 7.755490 0.336299 -1.260646 32 1 0 -1.480910 -1.969990 1.007474 33 1 0 -0.388115 1.150032 1.199536 34 1 0 -1.755026 0.369030 2.022855 35 1 0 -0.120090 -1.965631 -1.733754 36 1 0 -1.752158 -2.572910 -1.399519 37 1 0 -0.343169 -3.381838 -0.694655 38 1 0 -1.067677 1.334296 -1.263731 39 1 0 -2.718108 0.171288 -2.524768 40 1 0 -5.976005 -1.369981 0.872874 41 1 0 -5.106236 -0.186499 -3.168901 42 1 0 -3.783539 1.870531 2.347725 43 1 0 3.092351 -1.056908 3.208878 44 1 0 -3.189160 4.403554 -0.905316 45 1 0 5.064208 -0.543968 2.339122 46 1 0 3.253682 -0.528098 -1.558717 47 1 0 7.242963 -0.014512 1.340708 48 1 0 5.450960 0.006077 -2.574480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.750076 4.687463 0.000000 4 O 4.497807 4.261841 6.304149 0.000000 5 N 4.899466 3.419449 6.053756 2.984334 0.000000 6 N 2.573566 5.382400 8.719630 3.123602 4.944875 7 N 5.805592 4.562099 6.340280 2.859919 1.361114 8 N 6.986643 4.557250 5.835110 4.799834 2.196684 9 N 9.349212 12.933414 15.822788 9.619165 11.440497 10 C 3.769825 2.880176 5.669350 1.412236 2.464643 11 C 2.837349 3.123827 6.377916 2.386864 3.823046 12 C 3.503010 2.910068 6.372411 2.406344 1.448852 13 C 4.964607 2.371794 4.139917 2.421650 2.835613 14 C 3.988470 4.116257 6.372199 2.818296 5.004316 15 C 1.755707 4.177088 7.841718 2.980827 4.315692 16 C 5.210251 1.357031 3.592761 3.735869 3.312783 17 C 6.203423 3.617768 3.615003 2.755160 3.620379 18 C 2.543067 6.291452 9.970651 4.342719 5.732534 19 C 6.532890 2.340386 2.347516 4.869795 4.340161 20 C 7.367163 4.114619 2.357872 4.143442 4.581921 21 C 5.764468 3.431507 5.731848 4.208837 1.345650 22 C 1.710372 6.014674 10.140945 5.030372 5.800721 23 C 7.480919 3.594943 1.344183 4.997545 4.859033 24 C 3.975589 7.679272 11.131278 5.174388 6.776325 25 C 6.931904 5.057954 6.174826 4.064918 2.089888 26 C 4.687811 8.733907 12.415669 6.486570 7.792072 27 C 4.985240 8.162213 11.110557 5.013046 7.061836 28 C 6.062721 10.024849 13.530479 7.443850 8.885620 29 C 6.297772 9.529276 12.338071 6.195648 8.250235 30 C 6.763725 10.391631 13.503820 7.325944 9.099167 31 C 8.182439 11.784237 14.765685 8.563775 10.369620 32 H 2.792864 2.384937 6.102383 3.303280 4.044403 33 H 3.169923 3.894481 7.417952 2.544572 2.078348 34 H 3.160365 2.315250 6.432914 3.354413 2.058552 35 H 4.442484 4.960947 6.900119 2.520075 5.199011 36 H 4.846372 3.915284 5.432174 3.124238 5.125778 37 H 3.965028 4.651575 7.072136 3.841154 5.918626 38 H 5.097770 4.559299 6.329191 0.973979 2.528328 39 H 6.397134 4.495186 4.500342 2.338638 3.879275 40 H 6.953924 2.578818 2.611444 5.840572 5.016776 41 H 8.319628 5.198076 2.599239 4.766018 5.401296 42 H 5.637912 2.992530 5.760323 4.855218 2.130686 43 H 2.443901 6.818626 11.098986 6.059852 6.589620 44 H 7.884497 6.060818 6.605063 4.668828 3.130901 45 H 4.405046 8.662619 12.625256 6.917917 7.887943 46 H 4.927942 7.580336 10.212280 4.181627 6.528691 47 H 6.755973 10.860323 14.509674 8.450715 9.721870 48 H 7.127422 10.038427 12.483573 6.420991 8.672667 6 7 8 9 10 6 N 0.000000 7 N 5.282354 0.000000 8 N 7.124568 2.269318 0.000000 9 N 7.620515 11.150998 13.294805 0.000000 10 C 3.259543 2.981923 4.402396 10.471728 0.000000 11 C 2.489885 4.477505 5.836095 10.058249 1.558272 12 C 3.661306 2.431650 3.608397 10.608353 1.545997 13 C 4.680498 3.328903 4.134711 11.886406 1.529507 14 C 2.976527 5.407413 6.876423 10.042899 2.541841 15 C 1.301384 4.945006 6.490343 8.878688 2.539500 16 C 5.548837 4.139090 4.254087 12.994161 2.566538 17 C 5.484105 3.630465 4.466748 12.256804 2.548544 18 C 1.377974 6.117376 7.906021 6.863426 4.428345 19 C 6.873089 5.025308 4.696938 14.280698 3.858752 20 C 6.819286 4.602808 4.891212 13.600064 3.841609 21 C 6.177040 2.211264 1.325373 12.734073 3.512919 22 C 2.318871 6.444840 7.936766 7.764973 4.747957 23 C 7.395705 5.194956 4.979763 14.531224 4.325179 24 C 2.452685 6.938164 8.890293 5.399670 5.567448 25 C 6.593929 1.327924 1.355642 12.343107 4.069018 26 C 3.742656 7.995548 9.862956 4.835584 6.807059 27 C 2.837453 6.983329 9.106194 4.835969 5.722199 28 C 4.879075 8.940558 10.899049 3.515384 7.935303 29 C 4.221949 8.043980 10.216554 3.514522 7.022651 30 C 5.079090 8.969868 11.069533 2.592847 8.037530 31 C 6.469239 10.143237 12.273215 1.169490 9.363323 32 H 3.324359 4.945864 5.916967 10.938201 2.137572 33 H 3.112232 2.718744 4.223332 9.656494 2.161814 34 H 4.066577 3.309070 3.924192 11.200956 2.202359 35 H 2.752060 5.345877 7.080545 9.272762 2.816375 36 H 4.023631 5.499821 6.754236 11.014900 2.759747 37 H 3.183571 6.416964 7.837750 10.016563 3.494626 38 H 3.848403 2.036545 4.123305 9.901452 1.933710 39 H 5.242443 3.559115 4.831460 11.546912 2.716139 40 H 7.614854 5.836199 5.196411 15.126032 4.720002 41 H 7.550355 5.200613 5.515588 13.995637 4.713463 42 H 6.480331 3.238616 2.156081 13.286134 3.897749 43 H 3.361928 7.264603 8.658298 7.724211 5.755656 44 H 7.321725 2.102269 2.148518 12.603777 4.910089 45 H 4.100910 8.245136 9.945264 5.638850 7.038428 46 H 2.461048 6.383038 8.545059 5.654549 5.008135 47 H 5.844814 9.812766 11.704392 3.497487 8.886342 48 H 4.853835 8.324308 10.556848 3.495645 7.400309 11 12 13 14 15 11 C 0.000000 12 C 2.545330 0.000000 13 C 2.525427 2.527054 0.000000 14 C 1.524865 3.897456 3.047447 0.000000 15 C 1.501460 2.900332 3.863581 2.487723 0.000000 16 C 3.175582 3.077196 1.395157 3.821144 4.502907 17 C 3.561666 3.647759 1.396625 3.591185 4.895318 18 C 3.667856 4.465131 5.896801 4.266641 2.218643 19 C 4.455977 4.380382 2.452260 4.841793 5.842315 20 C 4.741350 4.805389 2.441105 4.652801 6.155513 21 C 4.798632 2.532087 3.406112 5.983015 5.410046 22 C 3.907408 4.485167 6.150277 4.791930 2.435335 23 C 5.077812 5.074136 2.795741 5.164346 6.528273 24 C 4.932430 5.641406 7.049970 5.295438 3.580018 25 C 5.598196 3.472833 4.017855 6.504805 6.180392 26 C 6.160018 6.687635 8.310159 6.611695 4.721863 27 C 5.227046 6.045792 7.131983 5.283654 4.131765 28 C 7.355671 7.865529 9.434804 7.672026 5.972255 29 C 6.590749 7.325671 8.410757 6.556569 5.515998 30 C 7.549329 8.154405 9.488153 7.656206 6.312976 31 C 8.920765 9.492364 10.793643 8.952379 7.719245 32 H 1.095862 2.801149 2.645557 2.150902 2.110001 33 H 2.852198 1.093743 3.456583 4.186515 2.642749 34 H 2.733432 1.090664 2.894043 4.204477 3.055638 35 H 2.162049 4.182766 3.502188 1.090986 2.748528 36 H 2.167796 4.228200 2.671662 1.092983 3.441524 37 H 2.163282 4.700647 3.999815 1.092162 2.728957 38 H 3.222203 2.433867 2.692270 3.769124 3.741901 39 H 3.743979 3.893885 2.131671 3.594001 4.909474 40 H 5.173023 5.056530 3.427959 5.629171 6.493660 41 H 5.621537 5.718176 3.426277 5.354413 7.007205 42 H 4.941370 2.866121 3.708869 6.203379 5.552242 43 H 4.942717 5.336941 7.144158 5.843055 3.495846 44 H 6.458160 4.456020 4.813040 7.234649 7.034380 45 H 6.337550 6.752518 8.532578 6.954184 4.842847 46 H 4.582163 5.547612 6.332909 4.472197 3.733362 47 H 8.292694 8.715596 10.397208 8.667877 6.866073 48 H 7.060873 7.837436 8.700669 6.854969 6.152409 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.656553 6.785491 0.000000 19 C 1.385040 2.785723 8.014958 0.000000 20 C 2.757824 1.391143 8.125639 2.427381 0.000000 21 C 3.402132 4.127122 6.924966 4.114127 4.741282 22 C 6.649440 7.239773 1.376703 8.010791 8.519382 23 C 2.366286 2.385798 8.641047 1.387354 1.386599 24 C 7.941633 7.779524 1.463879 9.287644 9.147623 25 C 4.567217 4.128238 7.414607 5.156640 4.759712 26 C 9.123937 9.107437 2.503358 10.490177 10.477685 27 C 8.196527 7.623513 2.482287 9.483033 8.981763 28 C 10.336042 10.121246 3.772444 11.691496 11.500141 29 C 9.523872 8.803101 3.759310 10.793021 10.149143 30 C 10.524804 9.993369 4.270600 11.838381 11.359643 31 C 11.873927 11.218381 5.693945 13.172070 12.572912 32 H 2.772136 3.861111 4.307454 4.003825 4.835229 33 H 4.134293 4.466964 3.699605 5.457699 5.719010 34 H 2.952236 4.199340 4.726885 4.237147 5.201588 35 H 4.537993 3.777442 4.084468 5.554295 4.932955 36 H 3.347812 2.966998 5.334127 4.131389 3.813415 37 H 4.555318 4.597673 4.284892 5.519712 5.551003 38 H 3.973711 2.853334 4.934914 5.020711 4.165436 39 H 3.352958 1.084760 6.559276 3.870447 2.148371 40 H 2.153576 3.868421 8.680633 1.082753 3.412944 41 H 3.841403 2.165386 8.883594 3.402243 1.083672 42 H 3.308061 4.620575 7.161969 3.951118 5.121112 43 H 7.562598 8.271626 2.221464 8.915801 9.539925 44 H 5.448550 4.657881 8.147882 5.913411 5.173084 45 H 9.206927 9.459390 2.733616 10.582659 10.810460 46 H 7.470060 6.706898 2.674743 8.704363 8.043638 47 H 11.248065 11.131790 4.647523 12.615404 12.512359 48 H 9.895629 8.926788 4.628929 11.105512 10.232293 21 22 23 24 25 21 C 0.000000 22 C 6.830742 0.000000 23 C 4.712841 8.830750 0.000000 24 C 8.028481 2.531810 9.800410 0.000000 25 C 2.088018 7.664150 5.218717 8.241948 0.000000 26 C 8.987508 3.009875 11.079728 1.404596 9.261156 27 C 8.382424 3.777856 9.803275 1.404065 8.287753 28 C 10.113046 4.392573 12.197016 2.426398 10.192285 29 C 9.577448 4.954255 11.044866 2.426744 9.312707 30 C 10.389896 5.209895 12.190080 2.806824 10.223382 31 C 11.663678 6.608817 13.463969 4.230180 11.362725 32 H 4.769408 4.220695 4.865209 5.680620 5.927804 33 H 3.261399 3.777074 6.106433 4.772431 3.893303 34 H 2.650050 4.435213 5.188767 6.037583 4.135317 35 H 6.311293 4.899356 5.688812 4.866764 6.504447 36 H 5.949566 5.809697 4.298593 6.363691 6.447185 37 H 6.865291 4.714223 5.933426 5.295523 7.529824 38 H 3.739955 5.586807 5.063452 5.680928 3.226358 39 H 4.611132 7.203521 3.373345 7.386071 4.187608 40 H 4.581816 8.530249 2.162902 10.014640 5.867472 41 H 5.565295 9.384209 2.144957 9.807370 5.254102 42 H 1.081383 6.873567 4.810225 8.374186 3.149091 43 H 7.545237 1.080707 9.798919 2.938022 8.440643 44 H 3.132582 8.506061 5.763956 8.849564 1.081013 45 H 8.994407 2.702597 11.292864 2.164341 9.474743 46 H 7.864544 4.051346 8.925978 2.148186 7.686445 47 H 10.907905 5.048940 13.172287 3.409714 11.036779 48 H 10.014494 5.899607 11.226346 3.410425 9.560131 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383384 2.789128 0.000000 29 C 2.789056 1.384583 2.428083 0.000000 30 C 2.413504 2.413522 1.404912 1.403672 0.000000 31 C 3.714563 3.715087 2.451265 2.450636 1.423357 32 H 6.801579 6.138956 8.069404 7.517303 8.391088 33 H 5.747259 5.236949 6.895099 6.474613 7.219554 34 H 6.980629 6.633673 8.245473 7.953395 8.685366 35 H 6.244793 4.596369 7.173097 5.787499 6.985136 36 H 7.692342 6.284746 8.739641 7.524228 8.673953 37 H 6.527719 5.374631 7.590559 6.620330 7.638497 38 H 6.927982 5.495884 7.831753 6.592443 7.692279 39 H 8.742111 7.057004 9.650028 8.146786 9.392432 40 H 11.161097 10.312260 12.409101 11.648398 12.641516 41 H 11.164504 9.507713 12.112984 10.597557 11.862540 42 H 9.276511 8.867814 10.477182 10.116248 10.869276 43 H 2.893368 4.318028 4.226338 5.310344 5.280368 44 H 9.867940 8.764435 10.700655 9.687607 10.624595 45 H 1.085500 3.404462 2.130789 3.874506 3.391319 46 H 3.394356 1.084489 3.873549 2.145981 3.399667 47 H 2.146022 3.873876 1.084758 3.410532 2.159777 48 H 3.873968 2.147683 3.410570 1.084926 2.158298 31 32 33 34 35 31 C 0.000000 32 H 9.786441 0.000000 33 H 8.545933 3.311438 0.000000 34 H 10.061430 2.564595 1.776587 0.000000 35 H 8.218727 3.060422 4.287585 4.715481 0.000000 36 H 9.943750 2.496138 4.740885 4.513054 1.773174 37 H 8.929343 2.486968 4.912008 4.842231 1.770630 38 H 8.879431 4.030811 2.561921 3.493684 3.465309 39 H 10.550900 4.311898 4.500805 4.652687 3.455695 40 H 14.000616 4.536960 6.138541 4.707789 6.437472 41 H 13.013023 5.810847 6.567360 6.204317 5.485126 42 H 12.187018 4.674181 3.656003 2.544585 6.692941 43 H 6.607764 5.156996 4.584941 5.190088 5.964492 44 H 11.681361 6.870149 4.781387 5.187322 7.118429 45 H 4.579978 6.829743 5.822038 6.887347 6.744360 46 H 4.593725 5.575011 4.866905 6.222511 3.671441 47 H 2.674471 8.946558 7.720716 9.031956 8.214240 48 H 2.673212 8.048979 7.046037 8.555318 5.969176 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969031 4.805276 0.000000 39 H 3.119273 4.649123 2.380488 0.000000 40 H 4.944865 6.183329 5.997489 4.953117 0.000000 41 H 4.480570 6.246510 4.717250 2.499215 4.300357 42 H 6.157313 6.977076 4.550391 5.269132 4.181269 43 H 6.856009 5.696110 6.559567 8.254974 9.369632 44 H 7.140046 8.291946 3.748266 4.555941 6.652983 45 H 8.034731 6.818874 7.355844 9.205078 11.167743 46 H 5.409717 4.672020 4.714836 6.089719 9.581676 47 H 9.745073 8.545817 8.813009 10.686410 13.296514 48 H 7.740583 6.970197 6.780477 8.170890 12.014713 41 42 43 44 45 41 H 0.000000 42 H 6.034406 0.000000 43 H 10.423555 7.522589 0.000000 44 H 5.465125 4.165545 9.284429 0.000000 45 H 11.571691 9.171288 2.215357 10.154922 0.000000 46 H 8.520423 8.398582 4.799545 8.139923 4.297837 47 H 13.147961 11.231706 4.669500 11.549594 2.454409 48 H 10.575671 10.629218 6.335631 9.837459 4.959397 46 47 48 46 H 0.000000 47 H 4.958306 0.000000 48 H 2.478942 4.305857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935736 0.0605606 0.0594173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8977853350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-33917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3345 2940. Error on total polarization charges = 0.01008 SCF Done: E(RM06L) = -1795.28988171 A.U. after 1 cycles NFock= 1 Conv=0.66D-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 0.13651778D+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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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= 7.76D+02 1.57D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.86D+02 3.03D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.84D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.75D-02 1.00D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.40D-05 4.04D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.42D-08 1.65D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.85D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.16D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 384.20 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 -- -88.58371 -24.54670 -24.53746 -18.99372 -14.29186 Alpha occ. eigenvalues -- -14.23006 -14.20040 -14.19661 -14.19516 -10.16458 Alpha occ. eigenvalues -- -10.16142 -10.15268 -10.13819 -10.13737 -10.12248 Alpha occ. eigenvalues -- -10.12052 -10.11408 -10.11301 -10.11251 -10.10320 Alpha occ. eigenvalues -- -10.09942 -10.09651 -10.09220 -10.09147 -10.08617 Alpha occ. eigenvalues -- -10.08486 -10.08422 -10.08261 -10.08077 -10.07741 Alpha occ. eigenvalues -- -10.05927 -7.93778 -5.84915 -5.84509 -5.84125 Alpha occ. eigenvalues -- -1.21776 -1.21166 -1.05702 -1.01340 -0.94122 Alpha occ. eigenvalues -- -0.88506 -0.87239 -0.84558 -0.84319 -0.82159 Alpha occ. eigenvalues -- -0.79440 -0.77614 -0.76734 -0.74086 -0.73371 Alpha occ. eigenvalues -- -0.73269 -0.71197 -0.69659 -0.64142 -0.62764 Alpha occ. eigenvalues -- -0.60652 -0.60359 -0.60047 -0.59330 -0.57579 Alpha occ. eigenvalues -- -0.56595 -0.55492 -0.53051 -0.52611 -0.51132 Alpha occ. eigenvalues -- -0.51003 -0.50455 -0.48497 -0.48245 -0.46572 Alpha occ. eigenvalues -- -0.46256 -0.44798 -0.44313 -0.43891 -0.43211 Alpha occ. eigenvalues -- -0.42599 -0.42260 -0.41788 -0.41124 -0.40849 Alpha occ. eigenvalues -- -0.40385 -0.40129 -0.39970 -0.39578 -0.39088 Alpha occ. eigenvalues -- -0.38130 -0.37457 -0.37266 -0.36137 -0.35620 Alpha occ. eigenvalues -- -0.34631 -0.34260 -0.33945 -0.33388 -0.33312 Alpha occ. eigenvalues -- -0.33056 -0.32819 -0.32767 -0.32608 -0.31791 Alpha occ. eigenvalues -- -0.30730 -0.29980 -0.28172 -0.27878 -0.26332 Alpha occ. eigenvalues -- -0.26156 -0.26047 -0.25424 -0.25206 -0.24660 Alpha occ. eigenvalues -- -0.24288 -0.22908 -0.21180 Alpha virt. eigenvalues -- -0.08878 -0.05739 -0.04241 -0.04113 -0.03462 Alpha virt. eigenvalues -- -0.03067 -0.00981 0.00155 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05890 0.06805 0.07639 0.08077 0.09017 Alpha virt. eigenvalues -- 0.10320 0.10802 0.10862 0.11544 0.11840 Alpha virt. eigenvalues -- 0.12686 0.12811 0.13554 0.13772 0.14579 Alpha virt. eigenvalues -- 0.14803 0.15091 0.15324 0.15652 0.16562 Alpha virt. eigenvalues -- 0.17053 0.17505 0.18090 0.18681 0.19326 Alpha virt. eigenvalues -- 0.19763 0.20087 0.20322 0.21022 0.22051 Alpha virt. eigenvalues -- 0.22851 0.23220 0.23970 0.24758 0.25306 Alpha virt. eigenvalues -- 0.27299 0.28564 0.28803 0.29468 0.30616 Alpha virt. eigenvalues -- 0.31614 0.31861 0.32353 0.33813 0.34887 Alpha virt. eigenvalues -- 0.36338 0.37271 0.37708 0.38429 0.39068 Alpha virt. eigenvalues -- 0.40535 0.41772 0.42960 0.43995 0.46720 Alpha virt. eigenvalues -- 0.47439 0.48616 0.49201 0.49781 0.50316 Alpha virt. eigenvalues -- 0.50469 0.50887 0.51113 0.51996 0.52689 Alpha virt. eigenvalues -- 0.52866 0.53498 0.54136 0.54411 0.55094 Alpha virt. eigenvalues -- 0.55298 0.55939 0.56712 0.57215 0.57244 Alpha virt. eigenvalues -- 0.57275 0.57690 0.57975 0.58486 0.58934 Alpha virt. eigenvalues -- 0.59516 0.59842 0.60621 0.60689 0.61714 Alpha virt. eigenvalues -- 0.62192 0.63005 0.63257 0.63904 0.64211 Alpha virt. eigenvalues -- 0.64307 0.64381 0.64839 0.65575 0.66311 Alpha virt. eigenvalues -- 0.67434 0.68602 0.69737 0.70532 0.71451 Alpha virt. eigenvalues -- 0.71577 0.72009 0.72749 0.73282 0.73701 Alpha virt. eigenvalues -- 0.75069 0.75683 0.76375 0.76788 0.76932 Alpha virt. eigenvalues -- 0.77026 0.77474 0.78759 0.78909 0.79466 Alpha virt. eigenvalues -- 0.80293 0.80519 0.80762 0.81117 0.81427 Alpha virt. eigenvalues -- 0.82069 0.82271 0.83057 0.83861 0.84536 Alpha virt. eigenvalues -- 0.84694 0.85120 0.85807 0.86114 0.86411 Alpha virt. eigenvalues -- 0.86621 0.87533 0.88007 0.88561 0.89063 Alpha virt. eigenvalues -- 0.90259 0.91758 0.91926 0.92961 0.93557 Alpha virt. eigenvalues -- 0.93845 0.95493 0.95644 0.95864 0.97627 Alpha virt. eigenvalues -- 0.98039 0.99364 0.99984 1.00672 1.01574 Alpha virt. eigenvalues -- 1.02618 1.03222 1.04696 1.06178 1.08073 Alpha virt. eigenvalues -- 1.08631 1.10394 1.10757 1.11957 1.12774 Alpha virt. eigenvalues -- 1.14007 1.14850 1.15634 1.16391 1.16906 Alpha virt. eigenvalues -- 1.17641 1.18316 1.19268 1.20000 1.20693 Alpha virt. eigenvalues -- 1.21107 1.22334 1.22996 1.23745 1.25338 Alpha virt. eigenvalues -- 1.26504 1.26937 1.28174 1.28869 1.30273 Alpha virt. eigenvalues -- 1.30573 1.31110 1.31449 1.32664 1.33155 Alpha virt. eigenvalues -- 1.33331 1.33944 1.34554 1.35259 1.35716 Alpha virt. eigenvalues -- 1.36217 1.36677 1.37255 1.38677 1.39780 Alpha virt. eigenvalues -- 1.40766 1.41316 1.41681 1.43184 1.44234 Alpha virt. eigenvalues -- 1.44908 1.46089 1.47547 1.48122 1.48601 Alpha virt. eigenvalues -- 1.49786 1.51115 1.51888 1.53000 1.54007 Alpha virt. eigenvalues -- 1.57383 1.58039 1.59393 1.60261 1.61803 Alpha virt. eigenvalues -- 1.62993 1.63821 1.65123 1.67786 1.69216 Alpha virt. eigenvalues -- 1.70671 1.72111 1.72717 1.73404 1.74384 Alpha virt. eigenvalues -- 1.74667 1.75081 1.75553 1.76866 1.78315 Alpha virt. eigenvalues -- 1.78632 1.78758 1.79092 1.79757 1.80895 Alpha virt. eigenvalues -- 1.80996 1.81419 1.83052 1.84026 1.84476 Alpha virt. eigenvalues -- 1.85484 1.86021 1.86317 1.87497 1.88440 Alpha virt. eigenvalues -- 1.89637 1.90092 1.90664 1.91288 1.91838 Alpha virt. eigenvalues -- 1.91906 1.92149 1.92754 1.93220 1.94756 Alpha virt. eigenvalues -- 1.95156 1.96253 1.96948 1.97104 1.97860 Alpha virt. eigenvalues -- 1.98971 1.99634 2.01571 2.02388 2.03235 Alpha virt. eigenvalues -- 2.04236 2.04389 2.04972 2.05238 2.06639 Alpha virt. eigenvalues -- 2.07882 2.08188 2.08846 2.09601 2.10461 Alpha virt. eigenvalues -- 2.11198 2.11450 2.13333 2.13902 2.14581 Alpha virt. eigenvalues -- 2.17790 2.18870 2.20452 2.21192 2.22446 Alpha virt. eigenvalues -- 2.23814 2.24258 2.24560 2.25967 2.26346 Alpha virt. eigenvalues -- 2.26708 2.27211 2.27980 2.28980 2.30288 Alpha virt. eigenvalues -- 2.30602 2.30979 2.31736 2.32850 2.33289 Alpha virt. eigenvalues -- 2.35127 2.35735 2.36662 2.37808 2.38647 Alpha virt. eigenvalues -- 2.39720 2.40337 2.41364 2.41725 2.42286 Alpha virt. eigenvalues -- 2.43080 2.45318 2.46624 2.47198 2.48403 Alpha virt. eigenvalues -- 2.48924 2.49383 2.49551 2.50470 2.51178 Alpha virt. eigenvalues -- 2.52132 2.53935 2.55034 2.55873 2.57511 Alpha virt. eigenvalues -- 2.57947 2.58213 2.59576 2.60161 2.60252 Alpha virt. eigenvalues -- 2.61093 2.61778 2.62067 2.62492 2.63018 Alpha virt. eigenvalues -- 2.63738 2.66017 2.66472 2.67656 2.67966 Alpha virt. eigenvalues -- 2.70102 2.70772 2.71148 2.71965 2.73070 Alpha virt. eigenvalues -- 2.74549 2.75943 2.77931 2.78434 2.79177 Alpha virt. eigenvalues -- 2.81021 2.82068 2.82225 2.83073 2.85056 Alpha virt. eigenvalues -- 2.85944 2.86241 2.87202 2.89769 2.92877 Alpha virt. eigenvalues -- 2.93428 2.95523 2.96168 2.97153 2.98033 Alpha virt. eigenvalues -- 3.00963 3.01838 3.05603 3.08480 3.09826 Alpha virt. eigenvalues -- 3.10834 3.11534 3.13270 3.15258 3.16879 Alpha virt. eigenvalues -- 3.18009 3.22951 3.23365 3.25054 3.25398 Alpha virt. eigenvalues -- 3.30856 3.31258 3.32318 3.35945 3.37060 Alpha virt. eigenvalues -- 3.41193 3.42285 3.44382 3.46870 3.47648 Alpha virt. eigenvalues -- 3.50819 3.51190 3.51801 3.52918 3.54906 Alpha virt. eigenvalues -- 3.57699 3.59222 3.62541 3.80719 3.86339 Alpha virt. eigenvalues -- 3.89863 4.03628 4.11661 4.14322 4.16192 Alpha virt. eigenvalues -- 4.17141 4.17730 4.21871 4.22948 4.23247 Alpha virt. eigenvalues -- 4.25082 4.26998 4.31288 4.36357 4.40972 Alpha virt. eigenvalues -- 4.44012 4.44925 4.49679 4.51330 4.52267 Alpha virt. eigenvalues -- 4.52700 4.56977 4.60487 4.68685 4.72937 Alpha virt. eigenvalues -- 4.72975 4.84717 4.95786 5.00339 5.34886 Alpha virt. eigenvalues -- 5.75590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.387627 -0.000070 -0.000000 0.000080 0.000089 -0.080805 2 F -0.000070 9.159507 -0.000001 0.000015 -0.001159 -0.000000 3 F -0.000000 -0.000001 9.139082 0.000000 -0.000000 -0.000000 4 O 0.000080 0.000015 0.000000 8.276594 -0.003645 0.002186 5 N 0.000089 -0.001159 -0.000000 -0.003645 6.763579 0.000004 6 N -0.080805 -0.000000 -0.000000 0.002186 0.000004 6.929498 7 N -0.000002 -0.000005 0.000000 -0.011846 0.253920 0.000001 8 N 0.000000 0.000015 -0.000000 -0.000012 -0.082460 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003177 -0.000344 0.000000 0.208845 -0.040563 -0.002749 11 C -0.064376 -0.004880 -0.000000 -0.065485 0.003435 -0.061353 12 C 0.002911 -0.000239 -0.000000 -0.045169 0.230393 -0.001709 13 C -0.000265 -0.053466 0.000066 -0.052673 -0.011959 -0.000025 14 C 0.004088 0.000078 -0.000000 -0.001744 -0.000082 -0.004605 15 C 0.272141 -0.000002 0.000000 -0.000180 0.000403 0.435371 16 C -0.000031 0.242189 0.002945 0.002584 0.000567 -0.000000 17 C 0.000003 0.002996 0.003031 -0.005369 0.000606 0.000002 18 C -0.088416 0.000000 -0.000000 0.000249 -0.000003 0.421805 19 C -0.000000 -0.034619 -0.032234 -0.000065 -0.000019 0.000000 20 C -0.000000 -0.000021 -0.036718 0.000858 0.000004 0.000000 21 C 0.000001 0.000431 0.000000 -0.000161 0.374658 -0.000000 22 C 0.310380 0.000000 0.000000 -0.000010 -0.000001 -0.114784 23 C -0.000000 0.002379 0.256208 -0.000011 0.000027 0.000000 24 C 0.002635 0.000000 -0.000000 0.000006 -0.000000 -0.062027 25 C 0.000000 -0.000001 0.000000 0.000220 -0.112891 -0.000000 26 C 0.000259 0.000000 0.000000 -0.000000 0.000000 0.004403 27 C 0.000116 -0.000000 0.000000 -0.000018 0.000000 -0.007880 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000657 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000003 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003954 0.010763 0.000000 0.003095 -0.000018 0.003216 33 H -0.003809 0.000183 0.000000 -0.000436 -0.035238 0.000786 34 H -0.000287 0.008124 0.000000 0.003490 -0.032335 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0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004567 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003611 0.000000 -0.000010 0.014716 0.000001 -0.000004 7 N 0.000000 -0.045466 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038408 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000717 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002802 -0.000000 -0.000001 -0.000328 -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 -0.006946 0.000000 -0.008321 -0.008673 -0.000145 -0.000128 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006108 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365027 -0.000000 0.003753 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034069 -0.037367 0.001445 0.001575 25 C 0.000000 0.404324 0.000000 -0.000000 0.000000 0.000000 26 C 0.001639 -0.000000 0.371997 0.003718 -0.024544 0.000436 27 C -0.000189 -0.000000 0.003896 0.375688 0.000513 -0.024781 28 C 0.000082 -0.000000 -0.028144 0.000479 0.375987 0.003297 29 C 0.000001 -0.000000 0.000546 -0.031730 0.003191 0.376573 30 C -0.000001 0.000000 0.002451 0.002583 -0.036473 -0.037139 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003434 -0.003621 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459183 -0.000000 0.000430 -0.000006 0.000001 0.000000 44 H -0.000000 0.485589 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000430 -0.000000 0.533685 -0.000145 -0.003804 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514905 0.000016 -0.003671 47 H 0.000001 -0.000000 -0.003804 0.000016 0.502534 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003671 -0.000137 0.503986 Mulliken charges: 1 1 S 0.294250 2 F -0.332688 3 F -0.329993 4 O -0.618062 5 N -0.264388 6 N -0.486253 7 N -0.338756 8 N -0.521162 9 N -0.534532 10 C 0.293557 11 C -0.123370 12 C -0.109049 13 C -0.022259 14 C -0.378914 15 C 0.061963 16 C 0.383348 17 C -0.156238 18 C 0.289117 19 C -0.284035 20 C -0.219375 21 C 0.251406 22 C -0.408113 23 C 0.423425 24 C 0.067386 25 C 0.205939 26 C -0.164552 27 C -0.155630 28 C -0.139135 29 C -0.133276 30 C 0.055724 31 C 0.271604 32 H 0.144526 33 H 0.182246 34 H 0.170784 35 H 0.153824 36 H 0.133269 37 H 0.143765 38 H 0.358933 39 H 0.163437 40 H 0.198176 41 H 0.179541 42 H 0.207411 43 H 0.208636 44 H 0.183483 45 H 0.157909 46 H 0.169106 47 H 0.184132 48 H 0.182881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294250 2 F -0.332688 3 F -0.329993 4 O -0.259129 5 N -0.264388 6 N -0.486253 7 N -0.338756 8 N -0.521162 9 N -0.534532 10 C 0.293557 11 C 0.021156 12 C 0.243981 13 C -0.022259 14 C 0.051945 15 C 0.061963 16 C 0.383348 17 C 0.007200 18 C 0.289117 19 C -0.085859 20 C -0.039834 21 C 0.458817 22 C -0.199478 23 C 0.423425 24 C 0.067386 25 C 0.389423 26 C -0.006643 27 C 0.013475 28 C 0.044997 29 C 0.049605 30 C 0.055724 31 C 0.271604 APT charges: 1 1 S -0.226544 2 F -0.679688 3 F -0.733123 4 O -0.895331 5 N -0.310297 6 N -0.665007 7 N -0.422042 8 N -0.624455 9 N -0.670195 10 C 0.717845 11 C 0.080991 12 C 0.318320 13 C -0.261319 14 C 0.016768 15 C 0.500287 16 C 0.763200 17 C 0.062624 18 C 0.095852 19 C -0.275783 20 C -0.207635 21 C 0.404008 22 C -0.022957 23 C 0.890932 24 C 0.453774 25 C 0.337641 26 C -0.229854 27 C -0.253372 28 C 0.130104 29 C 0.157171 30 C -0.246570 31 C 0.606249 32 H -0.018799 33 H -0.027635 34 H 0.040887 35 H 0.028724 36 H -0.016973 37 H -0.023471 38 H 0.475625 39 H 0.099918 40 H 0.090026 41 H 0.055916 42 H 0.101593 43 H 0.112220 44 H 0.059007 45 H 0.041512 46 H 0.086830 47 H 0.043084 48 H 0.039945 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.226544 2 F -0.679688 3 F -0.733123 4 O -0.419707 5 N -0.310297 6 N -0.665007 7 N -0.422042 8 N -0.624455 9 N -0.670195 10 C 0.717845 11 C 0.062191 12 C 0.331572 13 C -0.261319 14 C 0.005048 15 C 0.500287 16 C 0.763200 17 C 0.162542 18 C 0.095852 19 C -0.185758 20 C -0.151719 21 C 0.505601 22 C 0.089263 23 C 0.890932 24 C 0.453774 25 C 0.396648 26 C -0.188342 27 C -0.166542 28 C 0.173188 29 C 0.197116 30 C -0.246570 31 C 0.606249 Electronic spatial extent (au): = 17571.7258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5068 Y= -2.9485 Z= 5.3295 Tot= 8.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.9974 YY= -188.2816 ZZ= -166.1970 XY= 0.0284 XZ= 27.9158 YZ= -4.8751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5054 YY= 16.2104 ZZ= 38.2950 XY= 0.0284 XZ= 27.9158 YZ= -4.8751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -680.9881 YYY= 23.5394 ZZZ= -35.9777 XYY= 10.5097 XXY= -109.1907 XXZ= 236.9476 XZZ= -28.3750 YZZ= 14.7939 YYZ= -38.0229 XYZ= 32.1560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27065.6807 YYYY= -2551.6904 ZZZZ= -1999.2121 XXXY= -52.4159 XXXZ= 1965.2429 YYYX= 540.9613 YYYZ= -38.3774 ZZZX= 119.2539 ZZZY= 54.3523 XXYY= -3837.0252 XXZZ= -3532.2363 YYZZ= -785.3170 XXYZ= 20.0713 YYXZ= 75.1067 ZZXY= 52.5233 N-N= 3.101897785335D+03 E-N=-1.040609696034D+04 KE= 1.783671558216D+03 Exact polarizability: 538.000 43.788 222.929 -50.242 -49.266 391.672 Approx polarizability: 716.684 67.461 289.016 -90.026 -83.476 595.419 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0005 0.0005 0.9231 4.4844 6.2361 Low frequencies --- 11.5539 22.0366 23.6046 Diagonal vibrational polarizability: 69.6623021 204.4562981 81.3384803 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 -- 11.3505 21.9236 23.5381 Red. masses -- 9.1559 5.7836 4.6860 Frc consts -- 0.0007 0.0016 0.0015 IR Inten -- 0.5789 0.4525 0.1522 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.01 -0.08 0.01 -0.03 0.03 2 9 -0.04 -0.06 -0.04 0.08 -0.05 0.00 -0.04 -0.02 -0.02 3 9 0.07 -0.10 -0.16 -0.07 0.00 0.16 0.02 0.08 -0.09 4 8 0.01 0.13 0.09 -0.06 0.03 -0.09 0.04 -0.03 0.05 5 7 -0.12 -0.00 0.11 -0.00 -0.00 -0.02 0.03 -0.02 0.03 6 7 0.03 0.04 0.01 0.02 0.02 -0.07 -0.01 -0.05 0.02 7 7 -0.12 0.04 0.14 -0.05 0.01 -0.03 0.07 -0.02 0.04 8 7 -0.17 -0.06 0.11 -0.02 -0.03 0.04 0.05 0.01 0.00 9 7 0.07 -0.25 -0.09 0.11 -0.08 0.14 -0.08 0.08 -0.07 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.07 0.01 -0.03 0.03 11 6 0.02 0.07 0.02 0.01 0.01 -0.11 -0.01 -0.04 0.04 12 6 -0.08 0.02 0.09 0.02 0.00 -0.06 -0.00 -0.04 0.04 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 14 6 0.05 0.10 0.01 0.03 0.06 -0.14 -0.03 -0.05 0.05 15 6 0.02 0.09 0.02 0.01 0.01 -0.09 -0.01 -0.05 0.04 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.01 0.00 -0.02 17 6 0.05 0.05 -0.01 -0.08 0.03 0.01 0.05 0.01 -0.00 18 6 0.03 0.07 -0.00 -0.00 0.03 -0.04 -0.01 -0.02 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.03 0.08 -0.01 0.03 -0.05 20 6 0.07 0.01 -0.07 -0.10 0.03 0.07 0.05 0.04 -0.03 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.05 0.00 -0.01 0.02 23 6 0.05 -0.06 -0.11 -0.05 0.00 0.10 0.02 0.05 -0.06 24 6 0.04 0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.00 -0.00 25 6 -0.16 0.00 0.14 -0.06 -0.01 0.01 0.08 0.00 0.03 26 6 0.04 0.03 -0.03 -0.04 0.17 0.04 -0.05 0.22 0.00 27 6 0.04 -0.08 -0.03 0.09 -0.14 -0.02 -0.00 -0.21 -0.02 28 6 0.05 -0.03 -0.05 -0.02 0.15 0.08 -0.07 0.24 -0.01 29 6 0.05 -0.15 -0.05 0.11 -0.17 0.02 -0.02 -0.19 -0.04 30 6 0.05 -0.12 -0.06 0.06 -0.02 0.07 -0.05 0.03 -0.04 31 6 0.06 -0.19 -0.08 0.08 -0.06 0.11 -0.06 0.06 -0.05 32 1 0.04 0.04 0.02 0.02 -0.02 -0.13 -0.02 -0.03 0.05 33 1 -0.10 0.06 0.13 0.02 0.02 -0.10 0.00 -0.06 0.07 34 1 -0.09 -0.02 0.06 0.06 -0.01 -0.05 -0.03 -0.04 0.03 35 1 0.02 0.14 0.01 0.05 0.08 -0.11 -0.03 -0.06 0.04 36 1 0.05 0.06 0.02 0.04 0.08 -0.16 -0.03 -0.05 0.06 37 1 0.09 0.11 -0.02 0.02 0.05 -0.17 -0.03 -0.05 0.05 38 1 -0.03 0.12 0.12 -0.06 0.03 -0.07 0.06 -0.03 0.05 39 1 0.06 0.09 0.02 -0.12 0.05 -0.01 0.07 0.01 0.01 40 1 -0.00 -0.13 -0.14 0.05 -0.04 0.11 -0.03 0.03 -0.07 41 1 0.10 0.02 -0.07 -0.15 0.05 0.09 0.07 0.06 -0.04 42 1 -0.15 -0.11 0.06 0.05 -0.04 0.02 -0.01 -0.01 -0.01 43 1 0.03 0.17 0.01 -0.05 0.01 -0.03 0.01 -0.01 0.01 44 1 -0.17 0.02 0.16 -0.09 -0.00 0.02 0.12 0.01 0.03 45 1 0.04 0.10 -0.02 -0.10 0.32 0.06 -0.07 0.39 0.02 46 1 0.04 -0.10 -0.02 0.13 -0.25 -0.06 0.02 -0.37 -0.03 47 1 0.05 -0.01 -0.05 -0.06 0.27 0.12 -0.09 0.42 -0.01 48 1 0.05 -0.21 -0.06 0.17 -0.30 0.01 -0.00 -0.35 -0.06 4 5 6 A A A Frequencies -- 31.9944 36.1625 50.6538 Red. masses -- 8.4125 7.1290 8.2513 Frc consts -- 0.0051 0.0055 0.0125 IR Inten -- 0.5974 1.0101 0.7674 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.06 0.04 0.03 -0.02 0.00 -0.07 0.24 0.02 2 9 0.05 -0.26 -0.04 -0.02 0.24 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.28 0.07 0.01 0.19 0.00 -0.04 0.14 -0.01 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.01 -0.12 -0.05 5 7 -0.04 -0.05 -0.02 -0.02 -0.05 0.01 0.03 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.11 -0.02 7 7 0.05 -0.02 0.01 -0.19 -0.10 -0.06 -0.05 -0.14 -0.05 8 7 -0.14 -0.16 -0.24 -0.15 -0.20 0.07 0.18 0.08 0.23 9 7 0.01 -0.00 -0.03 0.01 0.04 0.00 -0.01 -0.00 0.01 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.00 -0.11 -0.05 11 6 0.03 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.10 -0.03 12 6 -0.05 -0.04 0.03 0.06 0.01 -0.03 0.02 -0.11 -0.05 13 6 0.01 -0.04 0.02 0.04 0.01 -0.02 0.00 -0.09 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.11 -0.03 15 6 0.03 -0.00 0.03 0.02 -0.02 0.00 -0.01 -0.05 -0.02 16 6 0.02 -0.11 -0.01 0.00 0.14 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.06 0.07 -0.09 -0.05 0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.00 19 6 0.00 -0.01 0.01 -0.01 0.21 0.02 -0.02 0.01 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.01 0.01 -0.03 21 6 -0.15 -0.13 -0.18 -0.01 -0.12 0.08 0.17 0.04 0.17 22 6 0.03 0.06 0.03 0.03 -0.03 0.00 -0.07 0.26 0.02 23 6 -0.03 0.17 0.05 0.02 0.12 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 0.00 25 6 -0.01 -0.09 -0.12 -0.26 -0.19 -0.02 0.04 -0.03 0.09 26 6 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.00 27 6 0.01 0.05 0.01 0.03 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.06 0.01 30 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 -0.00 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.01 -0.11 -0.04 33 1 -0.05 -0.03 0.09 0.06 0.06 -0.12 0.02 -0.12 -0.06 34 1 -0.10 -0.04 0.01 0.16 0.01 -0.00 0.03 -0.11 -0.04 35 1 0.04 -0.02 0.03 0.01 -0.07 0.02 0.05 -0.11 -0.02 36 1 0.05 -0.04 0.03 0.01 -0.04 0.03 0.05 -0.11 -0.05 37 1 0.05 -0.02 0.03 -0.00 -0.04 0.05 0.04 -0.10 -0.02 38 1 0.05 -0.02 0.07 -0.02 -0.06 -0.08 -0.01 -0.12 -0.07 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.01 -0.09 -0.05 40 1 0.01 -0.07 -0.01 -0.04 0.33 0.04 -0.03 0.04 -0.03 41 1 -0.07 0.38 0.11 0.08 -0.11 -0.06 -0.01 0.03 -0.03 42 1 -0.24 -0.16 -0.24 0.11 -0.10 0.14 0.26 0.09 0.24 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.11 0.44 0.04 44 1 0.04 -0.09 -0.13 -0.40 -0.24 -0.06 0.01 -0.03 0.10 45 1 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.08 -0.01 46 1 -0.01 0.07 0.02 0.03 -0.04 -0.00 -0.03 0.10 0.01 47 1 0.05 -0.06 -0.02 0.02 0.03 0.00 -0.00 -0.08 -0.00 48 1 -0.01 0.07 0.00 0.02 -0.02 -0.00 -0.02 0.09 0.01 7 8 9 A A A Frequencies -- 55.8099 65.7323 71.6617 Red. masses -- 10.3328 6.2512 7.0411 Frc consts -- 0.0190 0.0159 0.0213 IR Inten -- 1.1290 0.9537 0.9235 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.20 0.00 -0.04 0.08 -0.04 0.12 -0.01 -0.03 2 9 0.02 0.02 0.01 -0.05 0.16 0.06 -0.16 -0.02 0.03 3 9 0.02 -0.08 0.02 -0.01 -0.01 0.01 -0.08 0.09 -0.05 4 8 0.00 0.05 0.01 -0.01 -0.01 0.00 -0.07 -0.04 0.06 5 7 -0.01 0.04 0.01 0.06 -0.05 0.06 -0.09 -0.01 0.00 6 7 0.03 -0.20 -0.04 -0.01 -0.05 -0.05 0.00 0.04 -0.07 7 7 0.00 0.05 0.02 0.23 0.10 0.21 -0.02 -0.02 0.01 8 7 -0.05 -0.01 -0.04 -0.02 -0.16 -0.09 0.03 0.12 -0.00 9 7 -0.06 0.46 0.10 0.03 -0.05 0.05 0.19 0.04 0.21 10 6 -0.00 0.05 0.01 -0.00 -0.04 -0.00 -0.07 -0.05 0.06 11 6 -0.01 0.03 -0.01 -0.01 -0.05 -0.05 -0.02 -0.01 0.09 12 6 -0.00 0.05 0.01 0.04 -0.07 0.02 -0.12 -0.03 0.05 13 6 -0.00 0.05 0.02 -0.01 -0.01 0.01 -0.07 -0.07 0.03 14 6 -0.04 0.05 -0.03 -0.02 -0.02 -0.07 -0.10 -0.09 0.15 15 6 -0.00 -0.01 -0.02 -0.01 -0.05 -0.05 0.03 0.03 -0.01 16 6 0.01 0.02 0.02 -0.03 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.01 0.05 0.02 0.01 -0.10 -0.01 -0.03 -0.10 0.01 18 6 0.03 -0.18 -0.04 -0.03 0.04 -0.04 0.04 0.01 -0.11 19 6 0.02 -0.03 0.02 -0.03 0.08 0.04 -0.11 0.03 -0.01 20 6 -0.01 0.02 0.02 0.01 -0.11 -0.01 -0.02 -0.06 -0.02 21 6 -0.05 0.00 -0.03 -0.09 -0.21 -0.12 -0.06 0.08 -0.00 22 6 -0.01 0.01 -0.02 -0.05 0.12 -0.03 0.11 -0.02 -0.10 23 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.07 0.02 -0.03 24 6 0.05 -0.27 -0.04 -0.03 0.04 -0.03 0.05 0.01 -0.11 25 6 -0.02 0.02 -0.01 0.17 0.03 0.12 0.05 0.06 0.00 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.02 0.02 0.00 -0.07 27 6 0.07 -0.28 -0.04 -0.01 0.06 -0.03 0.10 0.01 -0.10 28 6 0.03 -0.15 -0.01 -0.02 0.01 0.00 0.04 0.00 -0.02 29 6 0.05 -0.17 -0.02 -0.00 0.05 -0.01 0.13 0.01 -0.06 30 6 0.03 -0.07 0.00 -0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.02 0.19 0.05 0.01 -0.02 0.02 0.14 0.03 0.08 32 1 -0.01 0.04 -0.01 -0.01 -0.07 -0.06 0.04 0.03 0.17 33 1 -0.01 0.05 0.01 0.05 -0.08 -0.00 -0.12 -0.05 0.10 34 1 -0.00 0.05 0.01 0.07 -0.08 0.02 -0.18 -0.02 0.04 35 1 -0.05 0.05 -0.03 -0.02 0.00 -0.06 -0.21 -0.12 0.05 36 1 -0.05 0.07 -0.01 -0.02 -0.01 -0.07 -0.14 -0.18 0.27 37 1 -0.05 0.04 -0.05 -0.01 -0.03 -0.10 -0.02 -0.05 0.18 38 1 0.01 0.06 0.02 0.05 0.01 0.06 -0.08 -0.05 0.05 39 1 -0.03 0.08 0.02 0.03 -0.16 -0.02 0.01 -0.15 0.02 40 1 0.03 -0.06 0.02 -0.04 0.16 0.05 -0.14 0.08 -0.02 41 1 -0.02 0.02 0.03 0.03 -0.18 -0.03 0.01 -0.08 -0.03 42 1 -0.06 -0.02 -0.05 -0.23 -0.36 -0.27 -0.10 0.11 -0.00 43 1 -0.02 0.09 -0.01 -0.07 0.20 -0.02 0.15 -0.05 -0.14 44 1 -0.02 0.03 -0.01 0.27 0.13 0.20 0.11 0.06 0.00 45 1 0.04 -0.28 -0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.07 46 1 0.08 -0.32 -0.06 -0.01 0.07 -0.04 0.13 0.01 -0.14 47 1 0.01 -0.10 0.01 -0.03 -0.01 0.01 0.02 0.00 0.02 48 1 0.06 -0.14 -0.02 0.01 0.06 -0.01 0.17 0.02 -0.05 10 11 12 A A A Frequencies -- 90.2605 116.9061 137.0792 Red. masses -- 5.6176 4.1335 7.9049 Frc consts -- 0.0270 0.0333 0.0875 IR Inten -- 3.1393 3.9206 6.6661 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 -0.01 0.06 2 9 -0.03 -0.00 -0.02 0.09 -0.01 -0.07 0.15 -0.05 -0.02 3 9 -0.09 0.12 0.04 -0.01 -0.01 0.04 0.06 0.11 0.09 4 8 -0.07 0.02 -0.05 0.02 -0.07 -0.12 0.08 0.05 0.05 5 7 -0.09 -0.02 -0.05 -0.01 0.01 -0.06 -0.09 0.01 -0.04 6 7 0.06 0.08 0.07 -0.02 0.05 0.02 -0.06 -0.04 0.03 7 7 -0.00 0.06 0.03 -0.01 0.15 0.04 -0.05 0.04 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.03 0.10 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.03 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.09 -0.02 -0.05 0.04 0.05 -0.12 -0.05 0.04 0.01 13 6 -0.02 -0.11 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.20 0.12 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -0.03 -0.03 0.06 16 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.06 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.03 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.10 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.04 0.04 -0.02 0.09 -0.14 -0.02 21 6 -0.08 -0.00 -0.05 -0.03 -0.09 -0.03 -0.07 0.04 -0.03 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.03 0.00 23 6 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.13 0.08 -0.03 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.08 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 0.00 -0.12 30 6 0.03 -0.04 0.02 -0.00 -0.02 -0.00 -0.15 0.01 -0.14 31 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.09 -0.02 0.15 0.13 -0.04 -0.04 -0.06 33 1 -0.09 -0.01 -0.02 0.03 0.08 -0.19 -0.07 0.08 0.04 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.14 0.01 -0.12 -0.31 0.08 0.21 0.13 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.16 0.12 -0.16 37 1 0.24 0.08 -0.08 -0.09 -0.13 0.33 0.09 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.05 -0.07 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.09 -0.05 0.05 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.05 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.06 -0.00 0.08 -0.19 -0.03 42 1 -0.14 -0.06 -0.10 -0.03 -0.22 -0.10 -0.10 0.03 -0.04 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.02 44 1 0.13 0.20 0.15 -0.03 0.22 0.24 0.01 0.11 0.05 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.06 -0.00 -0.10 46 1 0.02 -0.06 0.10 -0.00 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 0.00 -0.01 -0.00 -0.09 0.02 -0.17 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 0.00 -0.13 13 14 15 A A A Frequencies -- 143.2710 156.3259 187.2867 Red. masses -- 8.1357 6.1355 6.6692 Frc consts -- 0.0984 0.0883 0.1378 IR Inten -- 6.4988 3.6585 0.1951 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.06 0.00 2 9 -0.06 0.02 0.00 -0.11 0.07 0.00 -0.03 -0.19 -0.03 3 9 -0.03 -0.05 -0.05 -0.06 -0.10 -0.06 -0.06 0.13 -0.02 4 8 -0.05 -0.04 -0.05 -0.06 -0.06 -0.08 -0.10 0.09 -0.06 5 7 0.11 -0.02 0.04 0.04 -0.00 -0.03 0.23 0.14 0.10 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.00 0.01 0.02 -0.01 0.10 0.09 0.03 8 7 0.05 -0.10 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.23 0.19 0.11 -0.13 0.11 0.00 -0.06 0.02 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 -0.01 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.12 0.02 12 6 0.07 -0.04 -0.01 0.04 -0.00 -0.06 0.13 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.04 0.02 0.03 14 6 0.16 0.02 0.00 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.08 -0.02 0.11 0.01 16 6 -0.05 0.01 -0.00 -0.08 0.03 -0.01 -0.03 -0.06 -0.01 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.00 -0.14 -0.02 18 6 -0.05 0.25 0.04 0.06 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.04 -0.01 -0.02 -0.07 -0.01 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.07 0.01 -0.10 0.14 0.02 0.03 -0.21 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.10 -0.00 23 6 -0.04 0.01 -0.02 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.02 -0.00 -0.00 0.02 -0.04 -0.09 -0.04 26 6 -0.01 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.03 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 -0.00 0.12 -0.07 -0.01 0.04 -0.00 29 6 -0.03 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.01 -0.23 -0.10 -0.04 0.14 -0.07 -0.03 0.06 -0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.09 -0.08 -0.06 0.05 -0.02 -0.11 0.18 -0.05 -0.07 34 1 0.10 -0.05 -0.01 0.08 0.00 -0.05 0.15 0.07 0.01 35 1 0.25 0.04 0.10 0.40 0.03 0.15 -0.20 0.08 -0.04 36 1 0.21 0.03 -0.12 0.27 0.15 -0.23 -0.10 -0.07 0.19 37 1 0.12 0.02 0.04 0.06 -0.00 0.03 0.06 0.12 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.08 -0.10 0.10 -0.03 39 1 -0.05 0.09 0.02 -0.12 0.16 0.02 0.02 -0.19 -0.02 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.04 -0.05 -0.02 -0.03 41 1 -0.04 0.10 0.01 -0.10 0.20 0.03 0.06 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.06 -0.08 -0.02 0.25 0.00 0.10 43 1 0.02 0.04 0.01 0.10 -0.13 0.03 0.02 -0.18 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.04 -0.17 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.08 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.12 0.01 0.17 -0.09 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.09 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1526 211.4361 221.9395 Red. masses -- 4.1871 2.7433 1.6562 Frc consts -- 0.0998 0.0723 0.0481 IR Inten -- 4.4720 3.0203 0.8396 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.02 0.03 0.02 0.02 0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.06 0.06 -0.10 -0.02 -0.01 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.02 0.07 -0.10 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.08 0.02 -0.02 -0.03 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.03 0.03 -0.01 0.01 -0.02 8 7 -0.04 -0.00 0.04 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.02 -0.03 -0.07 -0.01 -0.08 -0.05 -0.02 -0.02 10 6 0.01 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.12 -0.00 0.02 -0.04 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.10 0.01 0.05 0.09 0.02 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.06 0.09 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.11 -0.01 -0.00 -0.04 0.02 0.01 0.02 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.09 -0.02 -0.01 -0.04 19 6 -0.02 -0.05 0.01 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.00 0.05 -0.02 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.06 -0.02 0.04 -0.02 -0.07 0.02 -0.03 -0.04 23 6 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.09 -0.03 -0.02 -0.04 25 6 -0.08 0.11 0.03 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.10 -0.03 -0.01 -0.06 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.08 -0.01 -0.01 -0.04 28 6 -0.01 -0.02 0.03 -0.07 -0.02 0.09 -0.05 -0.01 0.04 29 6 0.03 -0.01 0.01 0.06 0.02 0.02 0.01 0.01 0.01 30 6 0.02 -0.03 0.03 0.01 0.00 0.10 -0.02 0.01 0.05 31 6 0.01 -0.02 0.02 0.00 -0.00 0.08 -0.03 0.00 0.05 32 1 -0.02 -0.06 -0.02 -0.06 0.01 0.01 0.02 -0.04 -0.01 33 1 0.07 0.11 -0.13 -0.01 -0.03 0.03 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.03 0.01 0.03 0.02 -0.01 35 1 0.32 -0.07 0.14 0.49 -0.16 0.28 -0.32 0.30 -0.18 36 1 0.06 0.38 -0.31 0.20 0.32 -0.30 0.04 -0.44 0.26 37 1 -0.34 -0.10 -0.05 -0.28 -0.12 0.17 0.60 0.21 -0.11 38 1 -0.03 -0.09 -0.10 0.03 -0.00 0.01 0.00 -0.02 -0.01 39 1 0.10 -0.04 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.02 0.01 0.00 -0.04 -0.01 41 1 0.13 0.03 0.04 -0.03 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.10 -0.07 -0.01 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.12 -0.02 0.09 -0.05 -0.11 0.05 -0.05 -0.06 44 1 -0.13 0.16 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.18 -0.04 -0.02 -0.10 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.14 0.01 -0.01 -0.06 47 1 -0.03 -0.04 0.05 -0.11 -0.02 0.15 -0.07 -0.01 0.07 48 1 0.06 -0.01 0.01 0.15 0.04 0.03 0.05 0.02 0.01 19 20 21 A A A Frequencies -- 238.1880 239.6348 278.8513 Red. masses -- 5.5811 5.9326 6.6921 Frc consts -- 0.1866 0.2007 0.3066 IR Inten -- 0.7095 0.3672 0.4435 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.12 -0.03 -0.07 0.06 2 9 0.06 -0.21 -0.09 0.01 -0.14 0.07 0.05 0.01 -0.01 3 9 -0.00 -0.17 -0.03 0.12 -0.09 -0.07 0.01 0.01 -0.01 4 8 0.02 -0.04 0.01 -0.04 -0.00 -0.05 0.02 -0.12 0.01 5 7 0.03 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.10 0.03 0.02 0.18 -0.05 -0.11 0.20 0.06 7 7 -0.00 0.06 -0.01 -0.01 -0.07 0.00 -0.00 -0.02 -0.01 8 7 -0.03 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 0.02 9 7 -0.00 0.03 -0.02 -0.01 -0.06 0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.03 11 6 -0.01 -0.04 0.02 0.03 0.04 -0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.02 0.01 -0.00 0.07 -0.01 0.01 -0.00 14 6 -0.03 0.06 -0.06 0.10 -0.12 0.09 -0.10 0.11 -0.07 15 6 -0.00 -0.09 0.05 0.01 0.16 -0.08 -0.07 0.03 0.05 16 6 -0.04 0.14 0.00 -0.00 0.07 0.10 0.00 -0.00 -0.00 17 6 -0.03 0.00 -0.03 0.06 0.01 0.07 0.01 0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.15 0.03 19 6 -0.09 0.36 0.08 -0.03 0.23 0.09 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.03 0.08 0.03 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.18 0.04 23 6 -0.06 0.11 0.02 0.05 0.10 0.04 0.01 -0.01 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -0.03 25 6 -0.04 0.03 0.01 0.04 -0.01 0.01 0.01 0.00 0.02 26 6 -0.02 0.03 -0.01 0.02 -0.05 0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.02 -0.02 -0.06 0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 -0.02 29 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.03 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.00 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.00 0.05 0.22 -0.00 32 1 -0.03 -0.07 -0.02 0.08 0.06 0.02 -0.06 -0.07 0.00 33 1 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.01 -0.05 34 1 -0.02 0.04 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.27 -0.15 0.32 -0.34 0.15 -0.13 0.20 -0.04 36 1 -0.07 -0.13 0.12 0.16 -0.03 -0.07 -0.13 0.19 -0.05 37 1 0.25 0.14 -0.22 -0.10 -0.14 0.32 -0.12 0.06 -0.22 38 1 0.02 -0.04 -0.03 -0.04 -0.00 -0.03 0.07 -0.11 -0.04 39 1 -0.02 -0.10 -0.06 0.10 -0.05 0.09 0.01 -0.01 -0.01 40 1 -0.09 0.40 0.10 -0.06 0.25 0.07 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.08 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.02 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.14 -0.00 -0.06 -0.25 -0.01 -0.06 0.16 0.03 44 1 -0.07 0.04 0.02 0.08 0.01 0.02 0.02 0.02 0.04 45 1 -0.03 0.03 -0.01 0.03 -0.07 0.01 0.10 -0.36 -0.07 46 1 0.02 0.05 -0.03 -0.03 -0.10 0.04 0.13 -0.31 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 -0.00 0.03 0.01 48 1 0.04 -0.01 0.00 -0.07 0.02 -0.00 0.05 -0.00 -0.01 22 23 24 A A A Frequencies -- 285.2742 289.2083 302.6277 Red. masses -- 8.1692 4.0902 7.8453 Frc consts -- 0.3917 0.2016 0.4233 IR Inten -- 0.7851 0.1783 5.0553 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.05 -0.07 -0.07 -0.08 -0.06 -0.03 0.07 -0.08 2 9 -0.08 -0.00 -0.00 -0.04 -0.00 -0.01 -0.19 -0.05 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.01 0.03 -0.10 -0.05 0.14 4 8 -0.00 0.13 -0.01 0.07 0.05 0.09 0.39 -0.15 0.23 5 7 0.00 -0.00 -0.01 0.06 0.12 0.05 0.05 0.01 -0.12 6 7 0.15 0.01 -0.06 -0.00 -0.07 -0.03 0.02 0.13 -0.03 7 7 -0.00 0.01 -0.01 0.00 0.11 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 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 -0.05 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.02 13 6 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.04 0.03 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.03 0.10 -0.03 15 6 0.15 -0.04 -0.07 -0.00 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.08 0.10 -0.01 -0.03 0.03 -0.00 0.02 -0.01 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.26 -0.00 -0.10 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.04 0.03 -0.00 -0.02 -0.01 0.02 -0.00 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.13 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.23 0.05 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.01 0.00 -0.05 -0.02 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.07 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.07 0.04 -0.15 0.08 0.01 35 1 -0.03 -0.19 -0.06 0.25 -0.16 0.10 0.00 0.15 0.03 36 1 -0.11 0.11 0.04 0.31 -0.43 0.01 -0.04 0.23 -0.07 37 1 -0.23 -0.10 0.02 0.40 -0.04 0.28 -0.11 0.03 -0.14 38 1 -0.06 0.12 0.04 0.03 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.02 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.01 -0.01 0.03 0.01 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.01 -0.00 -0.01 0.06 0.09 0.05 0.14 -0.17 -0.07 43 1 0.11 0.38 -0.01 -0.14 0.23 0.04 0.02 -0.27 -0.03 44 1 -0.01 0.00 -0.00 -0.13 -0.01 -0.06 -0.10 0.10 0.11 45 1 -0.01 -0.22 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.20 0.11 0.04 -0.05 -0.03 -0.03 0.01 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 315.8511 337.0759 366.0784 Red. masses -- 7.6119 7.2330 5.4249 Frc consts -- 0.4474 0.4842 0.4283 IR Inten -- 1.2513 12.4976 4.4416 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.03 2 9 -0.22 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.13 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.01 -0.07 0.19 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.17 0.09 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.07 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.08 -0.07 0.11 0.07 0.09 0.00 11 6 -0.00 0.07 -0.07 -0.01 -0.05 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.00 -0.05 -0.08 -0.01 -0.03 0.20 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.03 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.12 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.01 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.05 -0.09 0.04 -0.03 0.11 0.02 33 1 -0.03 -0.08 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.19 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.10 0.35 0.04 0.04 35 1 -0.04 -0.17 -0.04 0.07 -0.09 0.05 0.06 0.05 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.13 -0.11 -0.08 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.23 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.01 -0.14 0.18 0.06 40 1 0.05 0.06 -0.03 -0.08 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.04 0.10 -0.01 -0.31 0.02 42 1 0.09 -0.22 -0.12 0.24 -0.25 -0.12 -0.13 -0.08 -0.07 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.12 0.12 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.02 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.01 -0.12 -0.01 -0.00 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.1040 403.1892 405.9575 Red. masses -- 6.3457 4.8819 3.0579 Frc consts -- 0.5748 0.4676 0.2969 IR Inten -- 0.8671 5.5484 0.3200 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.06 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.05 0.01 0.01 0.00 4 8 0.23 0.08 -0.04 0.04 0.02 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.01 -0.03 0.01 0.00 0.01 0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.03 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.07 -0.04 -0.15 0.03 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.02 -0.00 -0.04 0.04 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.12 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.16 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.06 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.13 0.02 0.03 -0.19 -0.04 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.00 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.01 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.03 0.07 0.00 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.01 0.04 0.10 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.17 0.03 0.01 -0.05 -0.01 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 0.14 -0.00 -0.04 -0.02 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.09 -0.00 -0.04 -0.02 38 1 0.24 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.04 -0.29 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.02 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.18 -0.06 0.25 0.08 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.09 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.12 0.16 0.06 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.08 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.13 0.03 -0.08 0.43 0.04 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.8144 447.3228 466.3850 Red. masses -- 2.5096 5.5653 5.0000 Frc consts -- 0.2681 0.6561 0.6408 IR Inten -- 3.3618 0.5132 1.6580 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.03 -0.02 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.00 -0.02 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.11 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.02 0.01 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.01 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.11 0.04 -0.01 0.02 0.01 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.00 0.06 0.02 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.02 0.01 21 6 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 -0.00 0.00 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.02 0.00 24 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.16 -0.06 0.32 0.02 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.04 -0.09 0.04 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.04 0.14 -0.05 0.28 0.04 32 1 0.04 -0.10 -0.02 0.21 -0.03 0.04 0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.17 -0.03 -0.04 0.10 34 1 0.58 0.23 0.21 -0.16 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -0.06 -0.07 -0.09 -0.10 0.00 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.01 0.05 0.04 37 1 -0.03 -0.08 -0.06 -0.11 -0.05 -0.04 0.03 0.05 0.02 38 1 -0.15 0.03 0.11 -0.08 -0.08 -0.05 0.01 0.00 -0.01 39 1 0.05 -0.07 0.02 -0.04 0.21 0.06 -0.02 0.06 0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.11 -0.01 0.01 0.05 0.03 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.00 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.01 -0.10 0.01 -0.15 -0.02 0.32 0.01 -0.15 0.01 44 1 0.06 0.02 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.00 45 1 -0.01 -0.03 -0.01 -0.25 -0.01 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.06 -0.27 0.04 -0.19 -0.04 47 1 -0.01 -0.02 0.00 -0.13 0.01 0.07 0.09 -0.48 -0.04 48 1 0.02 -0.04 -0.01 0.18 0.09 -0.07 0.11 -0.48 -0.05 34 35 36 A A A Frequencies -- 478.3728 517.0821 528.6518 Red. masses -- 3.0227 6.0882 4.6604 Frc consts -- 0.4075 0.9591 0.7674 IR Inten -- 13.0025 7.3708 17.1551 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 -0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.08 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 -0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.04 0.10 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.11 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.04 0.19 -0.06 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.08 0.00 -0.14 18 6 0.02 0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.14 -0.04 0.02 0.05 -0.18 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.23 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.24 0.11 0.02 0.04 24 6 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.01 -0.58 34 1 -0.13 -0.02 -0.00 -0.11 -0.07 -0.08 0.36 0.07 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.20 -0.10 -0.22 0.36 0.10 0.15 0.20 0.07 0.19 39 1 0.12 -0.54 -0.13 0.08 -0.04 0.24 -0.01 0.00 -0.07 40 1 0.11 -0.54 -0.14 -0.20 0.04 -0.38 -0.13 -0.06 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.30 -0.25 -0.04 -0.04 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.10 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.7177 549.9524 568.8364 Red. masses -- 8.8600 1.2139 4.9462 Frc consts -- 1.5262 0.2163 0.9430 IR Inten -- 12.1646 165.9302 17.5767 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 0.00 0.01 -0.02 0.00 -0.04 0.06 2 9 -0.00 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.00 0.01 -0.04 -0.00 -0.04 0.01 -0.04 0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.04 7 7 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.00 -0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.09 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.19 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.06 -0.04 -0.04 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 0.01 -0.11 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.07 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.09 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 -0.00 -0.00 0.01 -0.12 -0.01 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.00 -0.01 -0.00 -0.03 0.08 0.01 27 6 -0.17 -0.04 0.15 0.00 -0.00 -0.01 -0.03 0.10 0.02 28 6 -0.24 -0.05 -0.04 -0.00 0.01 -0.00 0.00 -0.07 0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.00 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.00 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.01 0.01 -0.06 0.33 -0.00 32 1 0.03 -0.01 0.00 -0.01 -0.02 0.02 0.07 0.02 -0.08 33 1 0.00 -0.00 -0.06 -0.01 -0.01 0.03 -0.01 0.02 0.06 34 1 0.04 0.01 0.00 -0.02 -0.02 -0.03 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.19 -0.15 36 1 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.04 -0.05 0.02 37 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.06 -0.03 0.07 38 1 -0.02 -0.00 -0.01 0.74 0.26 0.58 0.20 0.02 0.07 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.09 0.02 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.11 0.02 0.03 42 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.17 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.41 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.00 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.21 0.04 48 1 -0.34 -0.08 0.14 0.00 0.01 -0.00 -0.06 0.20 0.04 40 41 42 A A A Frequencies -- 574.9433 578.8325 609.5841 Red. masses -- 7.1195 4.2872 4.5729 Frc consts -- 1.3866 0.8463 1.0012 IR Inten -- 0.7212 7.2823 15.0281 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.03 -0.03 0.09 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.09 -0.05 -0.04 0.10 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.08 4 8 -0.00 0.00 -0.00 0.04 -0.04 0.01 -0.13 -0.07 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 -0.00 -0.10 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 9 7 -0.07 -0.01 -0.14 0.00 0.07 -0.01 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.00 -0.02 0.08 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.11 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.05 0.11 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.05 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.03 -0.03 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.06 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.18 0.03 -0.00 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.05 19 6 0.01 0.01 -0.00 -0.11 -0.01 0.02 0.19 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.08 0.01 0.04 -0.13 -0.02 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.04 0.02 -0.05 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.02 0.04 24 6 0.07 -0.02 0.12 -0.04 0.13 0.03 -0.02 0.02 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 26 6 0.04 -0.00 0.13 -0.02 -0.02 0.02 -0.04 0.01 0.02 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.01 0.02 28 6 -0.14 -0.01 -0.21 -0.03 -0.00 -0.01 -0.04 -0.02 0.00 29 6 -0.05 0.01 -0.25 -0.02 0.01 0.00 -0.01 -0.02 0.01 30 6 -0.07 -0.03 -0.16 -0.03 0.17 0.00 -0.00 0.03 -0.00 31 6 0.21 0.02 0.51 0.06 -0.19 -0.01 0.02 -0.01 -0.03 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.21 -0.09 0.03 33 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 0.08 0.07 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.05 0.13 0.16 35 1 0.01 0.02 0.02 -0.01 -0.24 -0.18 -0.03 -0.10 -0.11 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.05 0.07 0.07 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.08 -0.07 -0.05 38 1 -0.03 -0.01 -0.02 0.14 -0.02 -0.04 0.34 0.08 0.37 39 1 -0.01 0.00 -0.00 0.11 0.01 0.11 -0.17 0.01 -0.17 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.31 -0.00 0.09 41 1 0.00 0.00 0.00 0.13 0.02 0.03 -0.23 -0.08 -0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.05 -0.04 43 1 0.02 -0.01 -0.07 -0.01 0.25 -0.05 -0.00 0.19 -0.09 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.02 45 1 0.24 0.08 0.15 0.07 -0.34 -0.01 -0.02 -0.07 0.02 46 1 -0.04 0.02 0.27 0.06 -0.33 -0.01 0.00 -0.06 0.01 47 1 -0.03 0.07 -0.37 0.03 -0.32 -0.04 -0.04 -0.11 0.01 48 1 -0.25 0.02 -0.27 0.01 -0.29 -0.03 -0.03 -0.09 0.00 43 44 45 A A A Frequencies -- 610.5146 626.6827 637.4474 Red. masses -- 5.5926 5.5991 3.6811 Frc consts -- 1.2282 1.2956 0.8813 IR Inten -- 5.1457 12.8744 14.4578 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 0.08 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.02 -0.05 -0.04 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.03 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.02 0.06 0.02 0.04 -0.00 -0.01 -0.00 0.05 0.02 5 7 -0.03 -0.04 -0.02 0.01 0.02 0.02 -0.05 -0.07 -0.06 6 7 0.04 0.02 -0.12 0.08 0.04 -0.13 -0.01 0.00 -0.00 7 7 0.03 0.06 0.06 -0.01 -0.02 -0.01 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 0.01 0.01 0.01 -0.04 -0.02 -0.04 9 7 0.04 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.12 -0.05 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.16 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.01 -0.10 -0.14 0.00 0.02 0.01 -0.02 -0.10 -0.12 13 6 0.00 -0.08 -0.00 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.01 0.05 0.06 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.11 0.01 -0.02 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.11 0.32 0.08 -0.09 -0.15 0.00 0.04 -0.02 -0.02 17 6 0.02 -0.01 0.02 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.01 0.02 -0.06 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.04 -0.02 0.00 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.01 0.05 0.02 -0.03 -0.06 -0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 -0.01 -0.02 -0.01 0.04 0.08 0.06 22 6 -0.05 -0.01 -0.08 -0.04 -0.05 -0.07 -0.01 0.02 -0.01 23 6 0.06 -0.26 -0.07 0.02 0.22 0.05 -0.08 0.25 0.06 24 6 -0.02 -0.01 0.02 -0.01 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.04 -0.01 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.03 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.05 -0.01 0.00 -0.07 0.02 0.01 -0.00 -0.01 -0.00 29 6 -0.02 -0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.00 0.02 -0.00 31 6 0.02 0.01 -0.04 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.20 -0.01 0.13 0.17 0.05 0.05 0.04 -0.05 0.09 33 1 -0.01 -0.08 -0.28 0.00 0.00 0.08 -0.02 -0.06 -0.23 34 1 0.12 -0.09 -0.09 -0.05 -0.01 -0.02 0.08 -0.09 -0.08 35 1 -0.06 0.10 0.03 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.07 0.26 0.17 -0.01 0.08 0.13 -0.03 0.13 0.03 37 1 -0.08 -0.04 -0.14 -0.01 0.03 0.06 -0.03 -0.05 -0.16 38 1 -0.16 0.02 0.07 0.04 -0.01 -0.09 -0.19 -0.00 0.04 39 1 0.02 0.05 0.04 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.05 -0.07 -0.03 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.05 0.40 0.10 -0.05 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.06 0.17 0.12 -0.04 -0.06 -0.04 0.12 0.21 0.17 43 1 0.03 -0.00 -0.15 0.11 -0.34 -0.18 -0.04 0.15 0.01 44 1 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.03 -0.05 45 1 -0.03 -0.00 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.00 0.00 0.03 -0.02 0.08 0.03 0.01 -0.03 0.00 47 1 -0.07 0.00 0.02 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.00 0.01 -0.08 0.14 0.03 0.01 -0.06 -0.01 46 47 48 A A A Frequencies -- 661.6695 668.0504 686.4864 Red. masses -- 7.5079 4.0937 4.3962 Frc consts -- 1.9367 1.0764 1.2207 IR Inten -- 0.3474 22.6191 9.9101 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.01 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.06 5 7 0.02 0.02 0.02 0.17 0.15 0.19 0.00 0.01 0.01 6 7 0.01 0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.02 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.02 0.01 0.06 0.15 0.09 0.08 0.07 0.08 9 7 0.02 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.01 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.04 -0.10 -0.05 -0.06 -0.01 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.00 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.01 0.02 18 6 0.01 -0.03 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.02 -0.06 0.01 23 6 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.07 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.03 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 -0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.09 -0.01 31 6 -0.14 -0.00 -0.28 0.01 -0.00 0.02 -0.01 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.25 -0.07 -0.04 -0.04 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.13 -0.06 0.07 0.03 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.02 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.11 38 1 -0.00 0.00 -0.00 -0.09 0.02 0.06 0.02 -0.03 0.03 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.04 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.05 -0.05 -0.43 -0.34 -0.41 -0.11 -0.16 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.16 0.00 0.09 -0.44 -0.03 44 1 -0.00 -0.00 -0.01 -0.09 -0.07 -0.11 -0.18 -0.22 -0.20 45 1 -0.10 -0.06 0.29 0.01 -0.02 -0.02 -0.02 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 -0.00 -0.07 0.29 0.03 48 1 0.16 0.03 -0.25 -0.00 -0.07 0.01 -0.05 0.29 0.02 49 50 51 A A A Frequencies -- 691.9120 711.0662 717.8235 Red. masses -- 4.1038 4.7745 3.8800 Frc consts -- 1.1575 1.4223 1.1779 IR Inten -- 30.4571 14.9270 2.5390 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.03 -0.01 -0.01 0.10 0.02 0.02 -0.00 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.04 -0.00 6 7 0.02 -0.09 -0.01 -0.08 -0.13 0.06 0.04 -0.01 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.04 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.03 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 -0.03 -0.03 -0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.01 -0.11 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.15 0.06 -0.11 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.10 -0.00 -0.07 0.28 0.07 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.08 0.00 -0.07 0.16 0.19 0.02 0.08 -0.01 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.22 -0.05 17 6 0.02 0.02 0.01 -0.12 0.00 0.01 0.03 -0.08 -0.02 18 6 -0.02 0.12 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.07 -0.04 0.00 -0.03 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.12 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.08 -0.04 0.01 -0.07 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.12 0.18 0.14 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.05 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.04 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.01 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.05 0.01 -0.02 0.03 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.06 -0.00 31 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.06 -0.04 0.04 -0.06 0.14 33 1 0.06 -0.16 -0.08 0.04 0.12 0.37 0.05 -0.11 0.05 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.16 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.18 0.13 36 1 -0.01 0.02 0.01 -0.12 0.19 0.19 0.01 0.10 -0.04 37 1 -0.01 -0.00 -0.01 -0.12 -0.13 -0.20 0.02 -0.06 -0.20 38 1 0.02 0.02 0.06 -0.01 0.03 0.01 -0.08 0.02 0.02 39 1 0.02 0.04 0.02 -0.13 0.08 0.03 0.10 -0.35 -0.08 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.10 0.36 0.09 41 1 0.05 -0.02 0.01 -0.16 -0.02 -0.07 0.02 -0.07 -0.02 42 1 0.09 0.20 0.14 0.00 0.02 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.14 -0.01 -0.08 0.34 0.03 -0.09 0.46 0.04 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.02 0.01 -0.03 45 1 -0.00 0.02 0.00 0.06 -0.04 -0.01 -0.01 -0.08 -0.00 46 1 0.00 0.02 -0.00 0.02 -0.04 0.01 -0.00 -0.05 -0.01 47 1 -0.03 0.12 0.01 0.01 0.18 -0.01 -0.03 0.08 0.02 48 1 -0.02 0.12 0.01 -0.03 0.19 0.02 -0.03 0.11 0.01 52 53 54 A A A Frequencies -- 725.7548 752.1236 761.6323 Red. masses -- 1.7586 7.3115 2.9421 Frc consts -- 0.5457 2.4369 1.0055 IR Inten -- 53.3401 4.1010 35.2925 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.04 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.02 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.03 0.02 -0.01 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.04 0.04 -0.02 0.00 -0.07 -0.06 0.03 -0.04 0.01 13 6 0.02 -0.05 -0.02 0.02 -0.03 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 15 6 0.01 -0.06 -0.05 -0.00 -0.03 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.04 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.02 -0.00 -0.32 -0.18 0.38 0.01 0.01 -0.02 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.17 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.08 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.02 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.11 -0.01 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.02 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.07 0.01 -0.00 0.01 0.00 -0.04 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.00 28 6 -0.02 0.05 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.05 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.19 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.01 32 1 -0.02 0.03 -0.00 -0.05 0.05 -0.00 -0.00 0.01 -0.04 33 1 -0.03 0.03 -0.06 0.02 -0.11 -0.10 0.03 -0.05 -0.00 34 1 -0.01 0.06 -0.00 0.04 -0.09 -0.05 0.04 -0.05 0.02 35 1 0.04 -0.00 0.03 0.05 0.02 0.07 -0.01 -0.05 -0.04 36 1 0.04 -0.08 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.08 0.06 0.08 0.13 -0.02 0.02 0.06 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.02 39 1 0.00 0.08 0.01 -0.31 -0.14 0.41 0.01 -0.00 -0.02 40 1 0.04 -0.07 -0.00 0.25 0.07 -0.09 -0.00 0.00 0.01 41 1 0.02 0.03 0.02 0.07 0.05 -0.06 -0.01 -0.01 -0.00 42 1 0.01 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.03 -0.01 43 1 -0.17 0.88 0.11 -0.01 0.02 0.03 0.12 -0.63 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.01 45 1 0.02 -0.16 -0.01 -0.00 -0.03 -0.01 0.09 -0.42 -0.04 46 1 0.02 -0.11 -0.01 0.01 -0.03 -0.01 0.09 -0.43 -0.04 47 1 -0.02 0.08 0.01 -0.01 0.00 0.00 -0.00 0.04 0.00 48 1 -0.02 0.12 0.01 0.01 0.01 -0.00 -0.00 0.02 0.00 55 56 57 A A A Frequencies -- 769.1722 771.5131 783.3972 Red. masses -- 4.5296 2.9535 6.6946 Frc consts -- 1.5789 1.0358 2.4207 IR Inten -- 3.8744 14.9777 9.2077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.02 -0.01 0.01 -0.05 -0.06 -0.01 -0.01 2 9 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 0.02 0.05 -0.02 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 0.01 0.02 0.00 -0.03 -0.01 6 7 -0.00 -0.01 0.01 -0.08 0.00 0.09 0.01 -0.01 0.11 7 7 0.04 -0.10 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.09 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.09 -0.14 0.11 0.18 0.14 -0.09 -0.07 0.02 -0.02 12 6 -0.24 0.26 -0.15 -0.04 -0.06 -0.08 0.05 -0.04 0.04 13 6 -0.01 0.05 0.03 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.02 -0.08 -0.05 0.04 0.06 0.01 -0.02 0.00 -0.01 15 6 0.02 0.05 0.10 0.01 -0.12 0.15 -0.03 -0.01 0.07 16 6 0.01 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 -0.03 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.02 -0.03 -0.04 -0.04 0.01 -0.05 0.15 0.05 -0.07 19 6 0.02 0.02 -0.01 0.03 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.00 -0.02 -0.00 21 6 -0.01 -0.06 0.07 -0.00 0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.04 -0.03 0.01 -0.02 -0.06 0.06 0.02 -0.11 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.01 0.04 -0.01 0.00 -0.02 -0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.00 0.00 -0.00 -0.02 0.01 -0.00 26 6 0.00 -0.02 0.03 0.01 0.01 0.00 0.01 -0.03 0.31 27 6 -0.03 -0.01 -0.01 0.00 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.00 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.02 0.23 29 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.02 -0.16 30 6 -0.00 -0.04 0.00 -0.00 0.02 -0.00 -0.11 -0.02 0.05 31 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.14 0.03 -0.06 32 1 0.10 -0.17 0.10 0.09 -0.03 -0.26 -0.11 0.04 -0.05 33 1 -0.23 0.24 -0.14 -0.01 -0.10 -0.23 0.04 -0.04 0.03 34 1 -0.21 0.29 -0.13 0.07 -0.05 -0.04 0.04 -0.05 0.03 35 1 -0.07 0.06 -0.04 -0.09 -0.37 -0.35 0.02 -0.00 0.03 36 1 -0.05 0.13 0.03 -0.13 0.10 0.40 0.03 -0.09 -0.07 37 1 -0.04 -0.20 -0.35 -0.17 0.03 0.24 0.03 0.05 0.07 38 1 -0.03 0.03 -0.04 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.15 0.04 0.05 -0.18 -0.03 -0.02 0.08 0.02 40 1 0.02 0.07 0.00 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.11 -0.03 0.04 -0.18 -0.04 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.02 -0.00 -0.01 -0.00 0.04 -0.00 43 1 0.05 -0.21 -0.07 -0.04 0.21 -0.03 -0.03 0.01 -0.03 44 1 0.10 -0.03 0.08 0.01 0.01 0.01 -0.02 0.00 -0.01 45 1 -0.01 -0.08 0.02 0.03 0.03 0.01 -0.30 -0.06 0.29 46 1 -0.04 -0.10 0.01 -0.01 0.04 0.03 -0.43 -0.09 0.11 47 1 0.01 0.00 0.01 0.03 -0.00 -0.02 0.11 0.02 0.11 48 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.16 58 59 60 A A A Frequencies -- 822.9285 832.8456 841.2535 Red. masses -- 1.4291 1.4143 1.3809 Frc consts -- 0.5702 0.5780 0.5758 IR Inten -- 2.8888 79.4029 13.9292 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.08 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.07 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 36 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 37 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.42 0.09 -0.03 0.11 0.03 -0.00 0.00 0.00 40 1 0.10 -0.46 -0.11 -0.17 0.82 0.20 -0.00 0.00 0.00 41 1 -0.14 0.68 0.17 -0.09 0.42 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.65 0.06 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.23 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.63 0.06 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.23 -0.02 61 62 63 A A A Frequencies -- 842.7850 860.1111 878.1782 Red. masses -- 1.3894 1.5863 4.9992 Frc consts -- 0.5814 0.6914 2.2715 IR Inten -- 17.7802 32.6363 49.1530 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.15 0.04 -0.08 19 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.12 0.01 0.04 0.00 -0.02 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.01 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.00 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.49 0.62 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.60 0.14 -0.30 44 1 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.09 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.11 0.01 -0.20 -0.06 -0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.07 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.7135 919.4295 924.4585 Red. masses -- 1.3829 2.5709 4.9985 Frc consts -- 0.6392 1.2805 2.5169 IR Inten -- 6.8662 21.4651 3.3112 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.06 0.20 -0.03 -0.01 0.04 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.03 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.03 -0.47 -0.02 0.02 -0.12 34 1 0.02 0.01 0.02 0.40 0.26 0.54 0.10 0.07 0.13 35 1 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.11 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.01 0.11 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.00 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.01 0.00 0.00 41 1 0.00 0.00 0.00 0.07 0.05 0.02 0.00 0.04 0.01 42 1 -0.05 -0.07 -0.06 0.09 -0.03 -0.02 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.09 -0.01 -0.01 0.61 0.13 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.02 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.15 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.0559 966.0316 967.0072 Red. masses -- 1.3725 5.5719 1.3081 Frc consts -- 0.7407 3.0636 0.7207 IR Inten -- 3.2712 24.8955 0.0705 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 5 7 0.00 -0.01 -0.01 -0.08 -0.01 0.10 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.15 0.13 0.00 -0.00 0.00 0.00 8 7 -0.03 0.02 0.01 0.35 -0.19 -0.12 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.04 0.06 0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 11 6 0.01 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.03 0.04 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.03 -0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 17 6 0.03 -0.12 -0.03 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.01 0.07 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 21 6 0.01 0.01 -0.02 -0.04 -0.12 0.17 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 23 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 25 6 -0.00 -0.01 0.01 -0.04 0.21 -0.19 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.11 0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.12 -0.01 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 0.02 0.01 0.03 -0.00 -0.08 -0.06 -0.00 0.00 0.00 33 1 0.02 -0.04 -0.02 -0.03 0.02 -0.04 0.00 -0.00 0.00 34 1 0.02 -0.05 -0.02 0.10 -0.04 0.09 -0.00 -0.00 -0.00 35 1 -0.02 0.02 -0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 36 1 -0.01 0.04 0.00 -0.01 -0.00 0.06 -0.00 0.00 0.00 37 1 -0.00 -0.06 -0.10 -0.02 0.05 0.11 -0.00 -0.00 -0.00 38 1 0.03 -0.01 -0.11 -0.10 -0.02 0.06 -0.00 -0.00 -0.00 39 1 -0.22 0.78 0.14 -0.11 0.29 0.03 0.00 -0.00 -0.00 40 1 -0.02 0.08 -0.01 -0.05 0.03 -0.03 0.00 -0.00 0.00 41 1 0.14 -0.47 -0.10 0.03 -0.15 -0.02 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 -0.43 0.16 0.17 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 44 1 0.01 -0.02 0.00 -0.30 0.33 -0.04 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.13 -0.64 -0.06 46 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 47 1 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.14 0.72 0.07 48 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.05 0.00 70 71 72 A A A Frequencies -- 980.7120 983.7813 986.6000 Red. masses -- 2.6484 1.3095 2.5343 Frc consts -- 1.5008 0.7467 1.4534 IR Inten -- 34.3220 0.1532 53.1117 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.02 0.01 -0.06 0.00 -0.00 0.00 0.03 -0.01 0.07 3 9 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.07 0.01 0.03 4 8 -0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 0.00 0.00 -0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.10 0.16 -0.02 0.00 0.00 0.00 -0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 13 6 -0.07 -0.07 0.01 0.00 0.00 -0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.05 -0.00 -0.00 -0.00 -0.01 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 -0.00 0.00 -0.00 -0.03 0.00 -0.05 17 6 0.01 0.03 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.01 0.10 -0.00 0.00 -0.00 -0.05 0.03 -0.15 20 6 0.02 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.06 0.17 21 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.03 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.00 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 32 1 0.04 0.28 0.20 0.00 0.00 0.00 -0.01 0.34 0.17 33 1 0.07 -0.10 0.03 -0.00 -0.00 -0.00 -0.02 -0.03 -0.19 34 1 0.03 -0.15 -0.04 0.00 -0.00 0.00 0.15 -0.08 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.00 0.13 0.08 36 1 0.02 0.06 -0.16 0.00 -0.00 -0.00 0.05 -0.03 -0.22 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.28 38 1 0.17 0.00 -0.23 0.00 -0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.21 0.18 -0.00 -0.00 -0.00 -0.22 -0.24 -0.31 40 1 0.25 -0.04 0.27 -0.00 0.00 -0.00 -0.27 0.02 -0.37 41 1 0.03 0.11 -0.10 -0.00 0.00 0.00 -0.04 0.06 0.21 42 1 -0.08 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 43 1 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 44 1 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.00 -0.01 -0.14 0.72 0.07 0.00 -0.01 -0.01 47 1 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.01 -0.02 0.12 -0.63 -0.06 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1008.0139 1028.8032 1034.3928 Red. masses -- 2.6611 2.6921 3.1168 Frc consts -- 1.5931 1.6789 1.9649 IR Inten -- 52.6809 86.1374 3.8071 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.02 -0.00 0.04 0.04 -0.08 -0.01 0.00 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.12 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.12 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.07 0.06 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.00 14 6 -0.09 -0.03 -0.06 -0.05 0.03 -0.13 0.02 0.01 -0.01 15 6 0.04 0.01 0.06 0.09 0.02 0.14 -0.01 0.00 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.10 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.06 -0.00 -0.05 -0.06 0.01 0.05 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.01 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.19 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.00 -0.32 -0.03 -0.05 -0.12 -0.06 33 1 -0.13 0.11 -0.29 0.02 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.00 -0.02 0.08 -0.18 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.02 0.01 0.09 37 1 0.17 0.12 0.07 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.11 -0.02 0.16 0.01 0.03 -0.07 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.05 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.15 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.13 0.05 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.05 0.12 -0.11 -0.04 0.12 44 1 -0.09 0.00 0.06 0.12 -0.02 -0.09 -0.16 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.39 47 1 0.02 0.01 0.01 -0.00 0.00 -0.01 0.04 0.04 -0.39 48 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.33 0.04 0.22 76 77 78 A A A Frequencies -- 1037.0068 1066.4588 1069.2715 Red. masses -- 3.1277 2.8927 2.4511 Frc consts -- 1.9817 1.9384 1.6512 IR Inten -- 38.8886 60.1109 55.2609 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.00 -0.01 0.01 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.02 -0.00 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.11 -0.07 0.08 0.15 0.02 -0.01 0.10 0.12 11 6 0.04 0.07 -0.05 -0.04 -0.05 0.00 0.04 -0.05 0.01 12 6 -0.04 0.05 0.03 -0.10 -0.06 -0.01 -0.03 -0.04 -0.04 13 6 -0.02 0.03 0.00 0.15 0.01 0.00 0.06 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.02 0.01 0.00 15 6 -0.01 -0.01 -0.01 -0.07 0.00 -0.07 -0.03 0.02 -0.13 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.04 21 6 0.12 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.02 -0.02 0.00 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.03 -0.00 0.11 -0.01 0.00 -0.03 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.18 -0.04 -0.11 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.02 -0.11 0.07 -0.31 -0.02 -0.07 -0.14 34 1 -0.08 0.30 0.14 0.23 -0.12 0.07 0.07 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.14 0.05 -0.01 0.05 36 1 0.03 0.06 -0.11 -0.08 0.24 0.30 0.02 -0.06 -0.04 37 1 0.08 -0.04 -0.17 -0.12 -0.15 -0.16 0.03 0.05 0.09 38 1 -0.07 -0.02 0.12 0.11 0.00 -0.15 0.08 0.02 -0.14 39 1 -0.02 0.08 0.03 -0.09 -0.08 -0.07 -0.02 -0.05 -0.05 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.03 -0.01 0.02 41 1 0.03 -0.01 -0.00 0.14 0.08 -0.14 -0.04 0.01 -0.03 42 1 0.25 -0.10 -0.11 0.19 -0.07 -0.07 0.03 0.00 -0.02 43 1 0.06 0.02 -0.03 -0.23 -0.07 0.24 0.51 0.15 -0.51 44 1 0.26 -0.04 -0.17 0.07 -0.00 -0.06 0.03 -0.01 -0.02 45 1 0.24 0.04 0.13 -0.15 -0.03 -0.05 0.22 0.04 0.06 46 1 0.05 0.04 -0.25 -0.03 -0.02 0.12 0.01 0.01 -0.11 47 1 0.06 0.03 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.10 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6223 1125.5865 1130.4025 Red. masses -- 2.0134 1.7286 2.7717 Frc consts -- 1.4632 1.2904 2.0867 IR Inten -- 28.1377 24.4633 82.1662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 -0.04 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.03 7 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 -0.12 -0.07 0.01 0.05 -0.03 -0.12 0.13 11 6 -0.06 -0.02 0.02 0.11 -0.02 -0.06 -0.07 0.18 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.00 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.01 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.02 -0.05 -0.04 -0.10 16 6 -0.00 0.02 -0.07 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.04 22 6 -0.05 -0.01 -0.03 0.05 0.01 0.02 0.01 0.00 -0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.05 -0.01 0.04 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 0.00 0.00 30 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.12 0.34 -0.05 0.11 0.02 0.21 0.23 33 1 0.02 0.04 0.07 0.07 -0.15 0.01 0.11 -0.28 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.16 0.24 0.02 35 1 -0.01 -0.10 -0.10 0.10 0.13 0.24 -0.14 -0.14 -0.33 36 1 -0.01 -0.04 0.06 0.06 -0.10 -0.21 -0.06 0.17 0.19 37 1 -0.06 0.02 0.06 0.14 0.10 0.07 -0.14 -0.22 -0.24 38 1 -0.01 -0.01 0.05 0.06 0.02 -0.07 -0.13 0.00 0.18 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.21 0.19 -0.01 0.20 41 1 0.66 0.20 -0.18 0.43 0.13 -0.12 0.14 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -0.18 0.10 0.04 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.03 0.03 -0.02 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.04 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.19 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.00 0.00 -0.05 0.09 0.02 -0.07 -0.07 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.10 0.03 -0.12 -0.06 -0.02 0.05 48 1 0.10 0.02 -0.03 -0.19 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.5395 1157.8792 1169.2730 Red. masses -- 1.3817 1.6696 2.0771 Frc consts -- 1.0608 1.3189 1.6732 IR Inten -- 12.8723 58.8478 21.7358 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.03 -0.01 0.06 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.09 6 7 -0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.08 11 6 0.05 -0.01 -0.03 -0.00 -0.02 -0.04 0.05 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.00 -0.07 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.08 0.00 -0.08 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.04 0.01 0.03 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.01 -0.04 -0.01 -0.02 0.05 -0.01 -0.16 0.43 0.12 34 1 -0.02 0.01 -0.00 0.02 -0.07 -0.02 0.16 -0.35 -0.11 35 1 0.04 0.06 0.11 -0.01 0.06 0.05 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.08 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.01 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.31 0.00 0.01 0.01 40 1 0.03 -0.00 0.03 0.55 0.00 0.46 0.23 0.01 0.16 41 1 0.06 0.02 -0.01 -0.36 -0.10 0.08 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 0.10 -0.08 0.01 0.15 -0.04 -0.08 43 1 -0.06 -0.02 0.06 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 -0.00 -0.03 -0.23 0.08 0.13 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.36 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.10 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1171.7631 1198.7035 1201.7301 Red. masses -- 1.7093 1.2504 2.1766 Frc consts -- 1.3827 1.0586 1.8520 IR Inten -- 46.8435 33.0053 29.0311 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 -0.05 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 6 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 0.00 0.02 -0.00 0.04 0.07 -0.00 0.18 11 6 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.07 17 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.01 30 6 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.02 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 32 1 0.04 0.01 0.05 -0.02 -0.00 -0.04 -0.20 -0.03 -0.25 33 1 0.00 0.02 0.03 -0.03 0.06 0.01 -0.12 0.21 0.04 34 1 0.08 -0.16 -0.02 0.03 -0.05 -0.03 0.10 -0.19 -0.10 35 1 0.01 -0.03 -0.03 -0.02 0.04 0.02 -0.09 0.19 0.10 36 1 -0.00 -0.02 0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.09 -0.15 38 1 -0.03 -0.01 0.03 -0.01 0.00 0.01 -0.02 0.00 0.04 39 1 -0.05 -0.00 -0.05 -0.07 -0.00 -0.08 -0.30 -0.01 -0.35 40 1 -0.02 0.00 -0.03 0.06 0.00 0.03 0.24 0.01 0.14 41 1 0.09 0.02 -0.01 0.08 0.02 -0.01 0.31 0.08 -0.05 42 1 0.55 -0.54 0.10 0.02 -0.01 -0.01 0.06 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.07 -0.02 0.06 0.08 0.03 -0.09 44 1 0.41 -0.04 -0.33 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.42 0.08 0.06 -0.17 -0.03 -0.03 46 1 -0.01 -0.00 0.01 0.18 0.07 -0.32 -0.04 -0.02 0.08 47 1 -0.00 0.00 -0.00 -0.33 -0.11 0.49 0.14 0.05 -0.20 48 1 0.00 0.00 0.00 -0.47 -0.09 -0.07 0.18 0.03 0.03 88 89 90 A A A Frequencies -- 1228.7360 1233.1844 1241.0310 Red. masses -- 1.7244 2.2254 2.3012 Frc consts -- 1.5339 1.9939 2.0882 IR Inten -- 56.8841 14.2902 6.5343 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.03 -0.01 0.02 5 7 0.05 -0.02 -0.03 -0.03 0.04 -0.02 -0.00 0.10 -0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.01 7 7 -0.04 0.05 -0.02 0.02 -0.05 0.03 0.02 -0.08 0.07 8 7 -0.02 -0.04 0.07 0.02 0.03 -0.05 0.04 0.02 -0.05 9 7 0.01 0.00 -0.00 0.04 0.01 -0.02 -0.03 -0.01 0.01 10 6 0.08 0.04 -0.04 -0.03 -0.01 0.01 0.09 0.06 -0.05 11 6 0.03 -0.05 0.03 0.04 0.01 -0.01 0.01 -0.06 0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 0.02 -0.09 0.02 13 6 -0.07 -0.01 0.01 0.01 0.00 -0.00 -0.05 -0.02 0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.03 15 6 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.03 16 6 -0.03 -0.02 0.04 0.01 0.00 -0.01 -0.05 -0.03 0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.08 0.00 0.00 -0.01 19 6 0.03 0.01 -0.02 -0.01 -0.00 0.00 0.02 0.01 -0.02 20 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 21 6 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.08 0.01 0.05 22 6 -0.04 -0.01 0.03 -0.11 -0.03 0.08 0.02 0.01 -0.02 23 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.03 24 6 0.07 0.02 -0.02 0.16 0.04 -0.05 -0.03 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 26 6 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 27 6 0.02 0.01 -0.01 0.07 0.02 -0.02 -0.03 -0.01 0.00 28 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.02 0.01 -0.01 29 6 -0.02 -0.01 0.02 -0.05 -0.02 0.06 0.02 0.01 -0.01 30 6 -0.02 -0.01 0.01 -0.09 -0.02 0.05 0.07 0.02 -0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 32 1 -0.08 0.13 0.04 0.03 -0.01 -0.03 -0.13 0.20 0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.01 0.09 -0.25 -0.13 34 1 0.02 0.19 0.13 -0.03 -0.00 -0.01 -0.03 0.32 0.20 35 1 0.06 -0.08 -0.03 0.02 0.03 0.05 0.05 -0.11 -0.07 36 1 -0.00 -0.08 0.02 0.01 -0.01 -0.04 -0.01 -0.07 0.06 37 1 -0.00 0.06 0.10 0.04 0.02 -0.00 -0.03 0.05 0.10 38 1 0.10 0.01 -0.12 -0.00 0.00 -0.00 0.13 0.02 -0.15 39 1 -0.08 0.00 -0.10 0.02 -0.00 0.03 -0.20 -0.00 -0.24 40 1 0.18 0.01 0.13 -0.05 -0.00 -0.03 0.25 0.01 0.19 41 1 0.05 0.01 0.02 -0.01 -0.00 -0.00 -0.03 -0.01 0.03 42 1 -0.41 0.31 0.02 0.25 -0.22 0.01 0.17 -0.19 0.05 43 1 0.22 0.06 -0.19 0.51 0.15 -0.42 -0.08 -0.03 0.06 44 1 0.50 -0.17 -0.27 -0.36 0.12 0.20 -0.38 0.11 0.22 45 1 -0.04 -0.01 -0.02 -0.04 -0.00 -0.06 -0.10 -0.02 0.02 46 1 0.04 0.01 -0.02 0.12 0.03 -0.08 -0.09 -0.03 0.09 47 1 -0.05 -0.01 0.03 -0.13 -0.03 0.06 0.03 0.01 -0.00 48 1 -0.11 -0.02 0.02 -0.24 -0.05 0.05 0.01 0.00 -0.02 91 92 93 A A A Frequencies -- 1244.8235 1264.9941 1307.1320 Red. masses -- 2.4796 1.8417 4.9350 Frc consts -- 2.2639 1.7364 4.9680 IR Inten -- 15.1015 16.5754 102.7762 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.03 -0.00 0.01 0.00 6 7 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.10 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.07 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.02 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.04 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.26 0.06 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.05 -0.05 -0.11 0.14 -0.00 -0.08 0.18 0.04 33 1 -0.01 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.07 -0.05 0.04 0.06 0.05 -0.01 -0.10 -0.06 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.02 38 1 -0.03 -0.00 0.03 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.05 0.00 0.06 0.51 0.00 0.56 -0.40 -0.08 -0.10 40 1 -0.06 -0.00 -0.05 -0.23 0.01 -0.25 0.17 0.01 0.12 41 1 0.02 0.00 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.27 0.08 -0.22 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.05 -0.01 -0.03 -0.02 -0.00 0.02 0.04 -0.03 0.00 45 1 -0.57 -0.12 0.04 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.37 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 -0.04 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.27 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.2553 1317.2406 1328.1277 Red. masses -- 3.2983 1.5758 1.6924 Frc consts -- 3.3464 1.6109 1.7589 IR Inten -- 44.6417 5.4066 17.2653 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.07 0.16 -0.09 0.01 -0.00 0.00 -0.03 -0.05 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.04 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.11 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.03 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.14 -0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.01 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.22 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.08 34 1 0.18 -0.42 -0.07 -0.00 0.03 0.01 -0.06 0.03 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.06 -0.05 36 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.18 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.16 38 1 -0.05 -0.01 0.07 0.00 0.00 -0.01 0.11 0.03 -0.12 39 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.05 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.03 42 1 0.11 -0.10 0.01 -0.02 0.01 -0.00 0.16 -0.12 -0.01 43 1 0.00 0.00 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.00 44 1 0.55 -0.39 -0.05 -0.03 0.03 0.00 0.07 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.03 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.06 -0.29 0.01 0.00 -0.01 48 1 -0.06 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1344.2754 1349.5051 1357.7456 Red. masses -- 1.7673 3.1404 1.6416 Frc consts -- 1.8816 3.3697 1.7830 IR Inten -- 12.6054 1.9397 17.9983 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 5 7 0.01 0.09 -0.06 0.00 0.05 -0.03 0.02 -0.07 0.08 6 7 0.02 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.05 0.03 0.01 -0.02 0.02 -0.02 0.06 -0.04 8 7 -0.00 -0.05 0.06 -0.00 -0.03 0.03 -0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 10 6 -0.08 -0.02 0.01 -0.05 -0.01 0.00 0.01 0.02 -0.01 11 6 -0.02 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.04 0.02 12 6 0.04 -0.12 -0.03 0.02 -0.05 -0.01 0.01 -0.07 -0.09 13 6 0.03 -0.01 0.02 0.02 -0.00 0.01 0.00 0.00 -0.02 14 6 0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 -0.00 16 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.20 0.02 0.15 0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.05 0.05 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.02 -0.04 -0.02 0.13 -0.00 -0.00 0.00 25 6 0.01 0.02 -0.03 0.01 0.01 -0.02 -0.00 -0.03 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.01 -0.02 0.00 -0.07 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 0.00 0.01 -0.08 0.00 0.00 -0.00 30 6 -0.03 -0.00 -0.05 0.10 0.00 0.19 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 32 1 0.06 0.19 0.19 0.02 0.08 0.05 0.09 -0.25 -0.08 33 1 -0.26 0.72 0.33 -0.13 0.36 0.15 -0.13 0.26 0.34 34 1 0.10 0.02 0.07 0.04 -0.02 0.02 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.06 0.03 -0.00 0.02 -0.03 -0.00 -0.00 36 1 0.00 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.01 -0.07 37 1 -0.07 -0.01 0.03 0.01 0.01 0.02 0.02 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.04 0.01 -0.06 0.12 0.02 -0.18 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 42 1 -0.15 0.14 -0.01 -0.07 0.07 -0.01 0.13 -0.15 0.06 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.02 45 1 -0.10 -0.02 0.00 0.23 0.05 -0.03 0.00 0.00 -0.00 46 1 0.03 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 -0.00 47 1 -0.10 -0.03 0.15 0.32 0.11 -0.51 0.00 0.00 -0.00 48 1 0.11 0.02 0.04 -0.38 -0.06 -0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.5656 1387.7482 1394.1243 Red. masses -- 2.7367 1.3652 2.8318 Frc consts -- 3.0955 1.5491 3.2428 IR Inten -- 24.0800 2.2905 18.4646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 5 7 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 6 7 0.05 0.01 0.01 -0.01 -0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.05 0.04 0.00 -0.00 -0.01 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.00 0.02 0.02 -0.10 -0.04 -0.11 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 0.00 0.01 -0.07 0.00 0.01 -0.01 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.03 0.01 -0.09 -0.12 0.04 0.05 0.04 15 6 0.03 -0.01 0.06 -0.00 -0.00 0.01 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.04 -0.00 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.02 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.01 -0.08 0.03 0.01 0.02 0.12 0.02 0.08 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.02 0.02 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.08 24 6 0.11 0.01 0.13 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.01 -0.09 -0.01 -0.00 0.03 -0.03 -0.01 0.07 28 6 0.01 0.01 -0.10 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.09 -0.02 -0.03 0.03 0.00 0.01 0.09 0.02 0.02 30 6 0.06 -0.00 0.15 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.55 0.02 0.51 0.02 -0.06 -0.02 0.54 0.12 0.54 33 1 0.02 -0.08 -0.05 -0.01 0.03 0.01 0.01 -0.04 -0.04 34 1 -0.00 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 35 1 -0.07 0.20 0.00 0.12 0.48 0.32 -0.14 -0.10 -0.19 36 1 -0.07 0.13 0.19 -0.26 0.29 0.39 0.09 -0.07 -0.06 37 1 -0.14 -0.00 0.24 0.04 0.12 0.54 -0.17 -0.08 -0.10 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.06 -0.13 -0.03 0.19 39 1 0.02 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.03 0.01 0.02 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.02 45 1 -0.18 -0.03 -0.05 0.06 0.01 0.01 0.15 0.03 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.03 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.2477 1403.7322 1433.7775 Red. masses -- 4.8659 3.9067 1.4317 Frc consts -- 5.5810 4.5355 1.7340 IR Inten -- 26.6407 31.7995 179.5920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 -0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.01 -0.03 0.03 0.00 0.00 0.01 -0.01 8 7 0.04 -0.18 0.16 0.01 -0.02 0.02 0.00 -0.02 0.01 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 -0.01 -0.00 0.08 0.00 -0.06 -0.03 0.13 -0.01 11 6 -0.02 0.02 0.00 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.23 -0.00 -0.02 0.02 14 6 0.00 -0.01 -0.00 0.03 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 0.05 0.12 0.05 -0.11 0.04 0.01 0.00 17 6 0.03 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.09 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.06 0.04 0.01 -0.01 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.02 -0.02 22 6 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.20 -0.01 -0.01 0.01 24 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.08 0.04 -0.02 -0.01 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.09 -0.09 0.03 0.59 -0.20 0.40 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.13 -0.14 0.00 -0.07 0.13 34 1 0.08 0.22 0.11 -0.08 0.08 0.03 0.07 0.24 0.14 35 1 -0.02 0.02 -0.00 -0.12 0.09 -0.07 0.11 -0.02 0.08 36 1 -0.00 0.02 -0.00 0.02 0.02 0.02 -0.06 0.04 0.09 37 1 -0.01 -0.00 0.02 -0.14 -0.05 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.18 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.02 0.01 -0.02 43 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.33 0.05 0.24 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.00 0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1456.4790 1459.8141 1468.5367 Red. masses -- 1.3297 3.6801 2.9722 Frc consts -- 1.6619 4.6206 3.7766 IR Inten -- 20.0162 18.9840 17.6116 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 3 9 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.10 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.06 0.00 0.04 -0.02 -0.00 -0.01 0.18 0.00 0.15 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.13 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.01 -0.00 -0.00 19 6 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.15 -0.03 0.00 20 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.02 0.05 21 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.04 0.00 -0.00 0.01 -0.05 0.02 -0.14 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.01 0.00 -0.00 0.24 0.06 -0.08 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 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 0.02 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.33 0.55 -0.00 0.05 -0.08 -0.01 0.26 -0.42 34 1 0.69 -0.13 0.14 -0.10 0.02 -0.02 -0.50 -0.03 -0.17 35 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.00 36 1 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 37 1 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.02 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.06 -0.00 0.00 -0.02 0.06 -0.03 0.20 40 1 0.03 -0.01 0.09 -0.01 0.00 -0.02 0.07 -0.05 0.25 41 1 -0.11 -0.04 0.06 0.03 0.01 -0.02 -0.33 -0.12 0.20 42 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.04 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.32 -0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.46 -0.08 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1472.3028 1481.1611 1492.0095 Red. masses -- 1.0401 1.1059 3.6502 Frc consts -- 1.3284 1.4295 4.7875 IR Inten -- 9.0599 4.4875 36.0611 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.03 -0.02 -0.01 0.27 -0.14 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.13 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.06 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 0.04 0.05 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.16 0.03 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.14 -0.07 -0.05 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.11 -0.03 0.08 -0.07 0.06 -0.02 33 1 0.00 -0.00 0.01 -0.02 0.04 -0.01 -0.17 0.42 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.06 -0.02 0.09 -0.30 -0.07 35 1 -0.14 -0.28 -0.25 0.53 -0.36 0.24 -0.18 0.12 -0.08 36 1 -0.01 0.62 -0.24 -0.21 -0.01 0.42 0.06 0.02 -0.14 37 1 0.54 0.26 0.16 0.33 0.05 -0.40 -0.09 -0.00 0.17 38 1 0.03 0.01 -0.04 0.04 0.01 -0.06 -0.19 -0.04 0.28 39 1 0.00 -0.00 0.01 -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 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.08 -0.20 0.13 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 -0.04 0.01 0.02 -0.33 0.08 0.21 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.3803 1535.7443 1553.0259 Red. masses -- 3.7334 3.6001 4.1862 Frc consts -- 5.0180 5.0027 5.9488 IR Inten -- 1.9062 168.6435 101.5663 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.11 0.12 -0.03 6 7 -0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.05 0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.13 -0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 13 6 -0.00 -0.00 0.00 0.20 0.04 0.03 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.09 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.13 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.12 0.01 -0.16 0.00 -0.00 0.00 18 6 -0.13 -0.05 0.27 -0.00 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.10 0.02 -0.15 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.23 -0.24 0.04 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.22 0.03 0.07 -0.00 -0.00 0.00 24 6 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.24 -0.12 -0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.10 0.03 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.05 0.02 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.14 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.02 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 0.04 -0.15 0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.13 -0.07 0.03 35 1 0.04 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 37 1 0.05 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 38 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 -0.00 0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.01 0.27 -0.00 0.00 -0.01 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.03 -0.01 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.47 0.34 0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.47 0.12 0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.29 -0.10 0.40 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 -0.25 -0.08 0.34 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 1562.7012 1569.4664 1612.9847 Red. masses -- 6.3393 4.7971 7.2504 Frc consts -- 9.1211 6.9620 11.1141 IR Inten -- 4.7978 59.4343 0.0706 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.27 -0.07 0.13 -0.17 -0.04 0.08 -0.07 -0.02 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.07 -0.02 -0.01 -0.06 -0.01 -0.01 -0.02 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.38 0.09 -0.11 0.30 0.07 -0.08 0.10 0.02 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.15 0.05 -0.21 -0.16 -0.05 0.14 -0.01 0.01 -0.13 19 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.04 0.02 -0.09 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.17 -0.04 0.04 0.18 0.05 -0.11 0.16 -0.01 0.37 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.14 0.02 0.06 -0.08 -0.01 -0.04 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.03 -0.00 -0.01 0.10 0.00 0.02 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.11 -0.02 -0.03 0.26 29 6 0.04 0.01 -0.02 -0.16 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.05 -0.02 0.14 0.15 0.03 -0.04 -0.13 0.00 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.24 0.01 -0.13 -0.16 0.00 -0.09 -0.07 -0.00 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 -0.03 0.02 0.04 -0.02 0.02 0.01 -0.00 0.00 36 1 -0.05 0.08 0.08 -0.04 0.06 0.07 -0.01 0.01 0.02 37 1 0.07 0.02 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.01 0.03 -0.01 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.19 0.04 -0.01 -0.20 -0.05 0.08 0.02 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.45 -0.09 0.01 0.36 0.07 -0.01 0.27 0.07 -0.15 46 1 -0.11 -0.04 0.14 0.25 0.07 -0.24 -0.27 -0.07 0.11 47 1 -0.24 -0.07 0.21 0.22 0.07 -0.28 0.31 0.08 -0.19 48 1 -0.20 -0.04 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.4562 1669.5858 1679.4184 Red. masses -- 8.7091 6.0868 7.8380 Frc consts -- 14.0115 9.9967 13.0248 IR Inten -- 86.9033 212.0439 162.0846 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.10 -0.36 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.17 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.03 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.30 0.07 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.06 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.05 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2311.1700 3066.7347 3090.5172 Red. masses -- 12.6684 1.0366 1.0835 Frc consts -- 39.8692 5.7439 6.0974 IR Inten -- 299.2054 42.7537 12.0779 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.12 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.04 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.17 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.58 -0.43 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.03 -0.01 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.29 -0.21 0.34 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 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3091.5267 3161.3666 3178.1418 Red. masses -- 1.0633 1.1027 1.1033 Frc consts -- 5.9877 6.4930 6.5657 IR Inten -- 43.0222 38.5801 2.0148 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 -0.01 -0.01 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.05 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.82 0.26 0.08 -0.00 -0.00 -0.00 -0.45 -0.14 -0.05 34 1 -0.16 -0.21 0.41 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.05 0.03 -0.06 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.03 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.03 -0.01 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3181.3318 3198.5761 3205.9991 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5738 6.5559 6.5965 IR Inten -- 19.7604 12.7539 8.8477 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.05 0.06 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 -0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.02 -0.03 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.50 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.15 -0.31 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.06 -0.09 0.84 0.00 0.01 -0.06 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.41 -0.05 -0.30 0.05 0.01 0.04 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.08 -0.07 -0.10 0.90 130 131 132 A A A Frequencies -- 3215.9765 3217.3568 3225.2242 Red. masses -- 1.0960 1.0874 1.0943 Frc consts -- 6.6787 6.6321 6.7070 IR Inten -- 19.9281 0.3162 4.9120 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.26 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 -0.17 0.09 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.04 -0.06 0.51 0.00 0.00 -0.00 0.00 0.01 -0.05 46 1 0.08 0.01 0.06 -0.00 -0.00 -0.00 0.73 0.09 0.53 47 1 0.68 0.09 0.50 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.04 0.39 133 134 135 A A A Frequencies -- 3230.6305 3242.8148 3253.6291 Red. masses -- 1.0956 1.0939 1.0962 Frc consts -- 6.7370 6.7778 6.8370 IR Inten -- 11.6687 0.3210 5.5615 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.06 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.17 0.37 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.31 0.69 0.00 0.00 -0.00 41 1 0.26 -0.14 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.32 -0.40 0.71 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.34 0.32 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 -- 3258.3113 3273.1828 3656.2552 Red. masses -- 1.0992 1.0948 1.0669 Frc consts -- 6.8758 6.9107 8.4029 IR Inten -- 7.4283 2.1675 341.2216 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.01 5 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.25 0.96 -0.10 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.17 -0.22 0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.10 0.64 -0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6147.49241******************** X 0.99911 0.04166 0.00701 Y -0.04096 0.91474 0.40196 Z 0.01033 -0.40189 0.91563 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): 0.29357 0.06056 0.05942 Zero-point vibrational energy 939156.2 (Joules/Mol) 224.46373 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.33 31.54 33.87 46.03 52.03 (Kelvin) 72.88 80.30 94.57 103.11 129.86 168.20 197.23 206.14 224.92 269.46 289.41 304.21 319.32 342.70 344.78 401.20 410.45 416.11 435.41 454.44 484.98 526.71 564.15 580.10 584.08 612.65 643.60 671.02 688.27 743.97 760.61 777.97 791.26 818.43 827.22 832.81 877.06 878.39 901.66 917.14 951.99 961.18 987.70 995.51 1023.07 1032.79 1044.20 1082.14 1095.82 1106.67 1110.04 1127.13 1184.01 1198.28 1210.38 1212.58 1237.51 1263.50 1274.34 1322.85 1330.09 1376.99 1389.90 1391.31 1411.03 1415.44 1419.50 1450.31 1480.22 1488.26 1492.02 1534.40 1538.44 1597.94 1619.47 1626.40 1642.42 1665.93 1682.32 1685.91 1724.67 1729.02 1767.88 1774.28 1785.57 1791.02 1820.04 1880.67 1888.04 1895.22 1910.88 1934.11 1941.64 1953.49 1993.52 1996.66 2005.83 2007.45 2019.66 2062.89 2095.55 2100.35 2112.90 2118.32 2131.06 2146.67 2173.10 2209.59 2234.46 2248.38 2258.11 2320.73 2377.52 2402.16 2416.31 3325.26 4412.35 4446.56 4448.02 4548.50 4572.64 4577.23 4602.04 4612.72 4627.07 4629.06 4640.38 4648.16 4665.69 4681.25 4687.98 4709.38 5260.54 Zero-point correction= 0.357706 (Hartree/Particle) Thermal correction to Energy= 0.384266 Thermal correction to Enthalpy= 0.385210 Thermal correction to Gibbs Free Energy= 0.297050 Sum of electronic and zero-point Energies= -1794.932176 Sum of electronic and thermal Energies= -1794.905616 Sum of electronic and thermal Enthalpies= -1794.904672 Sum of electronic and thermal Free Energies= -1794.992831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.131 101.940 185.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.963 Vibrational 239.353 95.979 104.471 Vibration 1 0.593 1.987 7.759 Vibration 2 0.593 1.985 6.452 Vibration 3 0.593 1.985 6.311 Vibration 4 0.594 1.983 5.702 Vibration 5 0.594 1.982 5.459 Vibration 6 0.595 1.977 4.792 Vibration 7 0.596 1.975 4.600 Vibration 8 0.597 1.971 4.277 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.956 3.654 Vibration 11 0.608 1.935 3.151 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.760 Vibration 14 0.620 1.896 2.594 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.031 Vibration 18 0.648 1.808 1.943 Vibration 19 0.656 1.782 1.816 Vibration 20 0.657 1.780 1.806 Vibration 21 0.679 1.713 1.541 Vibration 22 0.683 1.701 1.502 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.402 Vibration 25 0.703 1.643 1.331 Vibration 26 0.718 1.601 1.226 Vibration 27 0.739 1.542 1.096 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.788 1.414 0.872 Vibration 32 0.806 1.367 0.804 Vibration 33 0.824 1.325 0.748 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.884 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.905 1.140 0.544 Vibration 39 0.925 1.099 0.506 Vibration 40 0.931 1.085 0.495 Vibration 41 0.935 1.077 0.488 Vibration 42 0.969 1.012 0.433 Vibration 43 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.232535-136 -136.633512 -314.610288 Total V=0 0.793510D+28 27.899552 64.241093 Vib (Bot) 0.242430-152 -152.615413 -351.409975 Vib (Bot) 1 0.182546D+02 1.261373 2.904419 Vib (Bot) 2 0.944774D+01 0.975328 2.245775 Vib (Bot) 3 0.879907D+01 0.944437 2.174646 Vib (Bot) 4 0.647047D+01 0.810936 1.867250 Vib (Bot) 5 0.572311D+01 0.757632 1.744512 Vib (Bot) 6 0.408083D+01 0.610749 1.406301 Vib (Bot) 7 0.370184D+01 0.568418 1.308831 Vib (Bot) 8 0.313937D+01 0.496843 1.144023 Vib (Bot) 9 0.287735D+01 0.458992 1.056868 Vib (Bot) 10 0.227780D+01 0.357516 0.823211 Vib (Bot) 11 0.174928D+01 0.242860 0.559206 Vib (Bot) 12 0.148450D+01 0.171580 0.395078 Vib (Bot) 13 0.141797D+01 0.151667 0.349227 Vib (Bot) 14 0.129468D+01 0.112161 0.258260 Vib (Bot) 15 0.106968D+01 0.029253 0.067357 Vib (Bot) 16 0.990825D+00 -0.004003 -0.009218 Vib (Bot) 17 0.938824D+00 -0.027416 -0.063127 Vib (Bot) 18 0.890522D+00 -0.050355 -0.115947 Vib (Bot) 19 0.823895D+00 -0.084128 -0.193712 Vib (Bot) 20 0.818384D+00 -0.087043 -0.200424 Vib (Bot) 21 0.689894D+00 -0.161218 -0.371217 Vib (Bot) 22 0.672064D+00 -0.172589 -0.397401 Vib (Bot) 23 0.661515D+00 -0.179461 -0.413223 Vib (Bot) 24 0.627485D+00 -0.202397 -0.466036 Vib (Bot) 25 0.596629D+00 -0.224295 -0.516459 Vib (Bot) 26 0.551884D+00 -0.258152 -0.594417 Vib (Bot) 27 0.498648D+00 -0.302206 -0.695854 Vib (Bot) 28 0.457175D+00 -0.339918 -0.782689 Vib (Bot) 29 0.441031D+00 -0.355531 -0.818640 Vib (Bot) 30 0.437128D+00 -0.359391 -0.827529 Vib (Bot) 31 0.410521D+00 -0.386664 -0.890327 Vib (Bot) 32 0.384195D+00 -0.415449 -0.956606 Vib (Bot) 33 0.362762D+00 -0.440378 -1.014009 Vib (Bot) 34 0.350103D+00 -0.455805 -1.049529 Vib (Bot) 35 0.312997D+00 -0.504460 -1.161562 Vib (Bot) 36 0.302902D+00 -0.518699 -1.194348 Vib (Bot) 37 0.292809D+00 -0.533415 -1.228234 Vib (Bot) 38 0.285369D+00 -0.544593 -1.253972 Vib (Bot) 39 0.270872D+00 -0.567236 -1.306108 Vib (Bot) 40 0.266379D+00 -0.574500 -1.322835 Vib (Bot) 41 0.263565D+00 -0.579112 -1.333455 Vib (Bot) 42 0.242535D+00 -0.615225 -1.416607 Vib (Bot) 43 0.241931D+00 -0.616308 -1.419102 Vib (V=0) 0.827277D+12 11.917651 27.441406 Vib (V=0) 1 0.187615D+02 1.273267 2.931806 Vib (V=0) 2 0.996096D+01 0.998301 2.298673 Vib (V=0) 3 0.931326D+01 0.969102 2.231439 Vib (V=0) 4 0.698976D+01 0.844463 1.944447 Vib (V=0) 5 0.624491D+01 0.795526 1.831766 Vib (V=0) 6 0.461135D+01 0.663828 1.528521 Vib (V=0) 7 0.423546D+01 0.626900 1.443491 Vib (V=0) 8 0.367894D+01 0.565723 1.302625 Vib (V=0) 9 0.342047D+01 0.534085 1.229777 Vib (V=0) 10 0.283203D+01 0.452099 1.040995 Vib (V=0) 11 0.231934D+01 0.365364 0.841282 Vib (V=0) 12 0.206644D+01 0.315223 0.725828 Vib (V=0) 13 0.200354D+01 0.301799 0.694917 Vib (V=0) 14 0.188787D+01 0.275972 0.635449 Vib (V=0) 15 0.168077D+01 0.225507 0.519250 Vib (V=0) 16 0.160984D+01 0.206781 0.476132 Vib (V=0) 17 0.156367D+01 0.194145 0.447035 Vib (V=0) 18 0.152129D+01 0.182212 0.419558 Vib (V=0) 19 0.146374D+01 0.165465 0.380998 Vib (V=0) 20 0.145904D+01 0.164066 0.377776 Vib (V=0) 21 0.135203D+01 0.130986 0.301607 Vib (V=0) 22 0.133766D+01 0.126345 0.290920 Vib (V=0) 23 0.132922D+01 0.123596 0.284590 Vib (V=0) 24 0.130233D+01 0.114722 0.264157 Vib (V=0) 25 0.127844D+01 0.106680 0.245640 Vib (V=0) 26 0.124470D+01 0.095064 0.218894 Vib (V=0) 27 0.120615D+01 0.081402 0.187435 Vib (V=0) 28 0.117750D+01 0.070962 0.163395 Vib (V=0) 29 0.116671D+01 0.066965 0.154192 Vib (V=0) 30 0.116414D+01 0.066005 0.151982 Vib (V=0) 31 0.114694D+01 0.059540 0.137095 Vib (V=0) 32 0.113056D+01 0.053294 0.122713 Vib (V=0) 33 0.111773D+01 0.048339 0.111304 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108989D+01 0.037382 0.086074 Vib (V=0) 36 0.108459D+01 0.035267 0.081205 Vib (V=0) 37 0.107943D+01 0.033194 0.076432 Vib (V=0) 38 0.107570D+01 0.031693 0.072976 Vib (V=0) 39 0.106866D+01 0.028839 0.066404 Vib (V=0) 40 0.106653D+01 0.027974 0.064412 Vib (V=0) 41 0.106521D+01 0.027437 0.063175 Vib (V=0) 42 0.105572D+01 0.023548 0.054222 Vib (V=0) 43 0.105546D+01 0.023440 0.053972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.267029D+08 7.426558 17.100281 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 -0.000004131 -0.000002203 2 9 -0.000000221 -0.000002996 -0.000002106 3 9 0.000000221 0.000001957 -0.000002447 4 8 0.000000110 0.000001852 0.000000703 5 7 -0.000000361 -0.000001465 0.000003029 6 7 -0.000000202 -0.000000292 -0.000001283 7 7 -0.000000169 0.000000152 0.000004412 8 7 -0.000000435 -0.000001640 0.000005143 9 7 0.000000270 0.000003327 0.000002383 10 6 -0.000000013 0.000000018 -0.000000260 11 6 0.000000182 -0.000000464 -0.000002239 12 6 -0.000000205 -0.000001892 0.000001331 13 6 0.000000020 0.000000539 -0.000000891 14 6 0.000000277 0.000001480 -0.000003782 15 6 -0.000000120 -0.000001394 -0.000001773 16 6 0.000000064 -0.000000976 -0.000001704 17 6 0.000000334 0.000002609 -0.000000500 18 6 0.000000096 -0.000001475 -0.000000830 19 6 0.000000069 -0.000000567 -0.000002211 20 6 0.000000342 0.000003136 -0.000001153 21 6 -0.000000275 -0.000002709 0.000003510 22 6 -0.000000361 -0.000003689 -0.000001122 23 6 0.000000217 0.000001505 -0.000001893 24 6 0.000000003 -0.000000492 -0.000000207 25 6 -0.000000103 0.000000043 0.000005445 26 6 -0.000000107 -0.000001721 0.000000279 27 6 0.000000197 0.000001741 0.000000058 28 6 -0.000000101 -0.000000745 0.000000765 29 6 0.000000339 0.000002731 0.000000874 30 6 0.000000191 0.000001505 0.000001114 31 6 -0.000000161 0.000002408 0.000002005 32 1 -0.000000007 -0.000001719 -0.000003255 33 1 -0.000000300 -0.000001976 0.000001966 34 1 -0.000000317 -0.000003352 0.000000472 35 1 0.000000361 0.000002727 -0.000002992 36 1 0.000000370 0.000002093 -0.000004209 37 1 0.000000303 0.000001063 -0.000005308 38 1 0.000000106 0.000001903 0.000002158 39 1 0.000000336 0.000003842 0.000000046 40 1 -0.000000061 -0.000001814 -0.000002898 41 1 0.000000456 0.000004725 -0.000000881 42 1 -0.000000476 -0.000004012 0.000002606 43 1 -0.000000366 -0.000004977 -0.000001035 44 1 -0.000000172 0.000001234 0.000006764 45 1 -0.000000341 -0.000003466 0.000000063 46 1 0.000000225 0.000002669 -0.000000188 47 1 -0.000000241 -0.000001728 0.000001227 48 1 0.000000340 0.000004436 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000285 RMS 0.000000035 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 --- 0.00156 0.00183 0.00262 0.00289 0.00435 Eigenvalues --- 0.00585 0.00849 0.01042 0.01347 0.01378 Eigenvalues --- 0.01415 0.01552 0.01614 0.01699 0.01719 Eigenvalues --- 0.01826 0.01837 0.02167 0.02203 0.02273 Eigenvalues --- 0.02279 0.02306 0.02353 0.02408 0.02488 Eigenvalues --- 0.02615 0.02644 0.02744 0.02815 0.03377 Eigenvalues --- 0.03636 0.03655 0.03805 0.04110 0.04227 Eigenvalues --- 0.04372 0.04442 0.04680 0.04803 0.05176 Eigenvalues --- 0.05342 0.05642 0.06036 0.06758 0.07113 Eigenvalues --- 0.07710 0.07883 0.07960 0.08166 0.09268 Eigenvalues --- 0.09799 0.10478 0.10803 0.11169 0.11460 Eigenvalues --- 0.11606 0.11717 0.11726 0.11874 0.12242 Eigenvalues --- 0.12606 0.13238 0.14013 0.14531 0.15247 Eigenvalues --- 0.16015 0.17266 0.17289 0.17666 0.18016 Eigenvalues --- 0.18277 0.18558 0.19000 0.19135 0.19375 Eigenvalues --- 0.19581 0.19787 0.20824 0.21193 0.21397 Eigenvalues --- 0.22571 0.23151 0.23243 0.23481 0.24193 Eigenvalues --- 0.26551 0.27187 0.27563 0.28586 0.29561 Eigenvalues --- 0.30184 0.30246 0.30484 0.32640 0.33054 Eigenvalues --- 0.33963 0.34496 0.34744 0.34798 0.34906 Eigenvalues --- 0.34992 0.35369 0.35639 0.36222 0.36279 Eigenvalues --- 0.36469 0.36566 0.36842 0.36993 0.37061 Eigenvalues --- 0.37092 0.37297 0.37557 0.37592 0.38437 Eigenvalues --- 0.39291 0.39668 0.40998 0.41271 0.42591 Eigenvalues --- 0.42966 0.43927 0.44645 0.45433 0.46853 Eigenvalues --- 0.47250 0.47276 0.47727 0.48419 0.49234 Eigenvalues --- 0.49462 0.50881 0.52458 0.52636 0.53440 Eigenvalues --- 0.57061 0.60441 1.19985 Angle between quadratic step and forces= 66.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31781 -0.00000 0.00000 -0.00000 -0.00000 3.31780 R2 3.23213 0.00000 0.00000 0.00000 0.00000 3.23213 R3 2.56442 -0.00000 0.00000 -0.00000 -0.00000 2.56442 R4 2.54014 0.00000 0.00000 0.00000 0.00000 2.54014 R5 2.66874 -0.00000 0.00000 0.00000 0.00000 2.66874 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 0.00000 0.00000 0.00000 2.73793 R9 2.54291 -0.00000 0.00000 -0.00000 -0.00000 2.54291 R10 2.45926 -0.00000 0.00000 -0.00000 -0.00000 2.45926 R11 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50459 0.00000 0.00000 0.00000 0.00000 2.50459 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65430 -0.00000 0.00000 0.00000 0.00000 2.65430 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26729 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93832 -0.00000 0.00000 -0.00000 -0.00000 1.93832 A16 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14030 A28 2.11314 -0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A44 2.09228 -0.00000 0.00000 -0.00000 -0.00000 2.09228 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A47 2.19993 0.00000 0.00000 0.00000 0.00000 2.19993 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 -0.00000 -0.00000 2.09486 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25106 -0.00000 0.00000 -0.00000 -0.00000 2.25106 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12957 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 0.00000 0.00000 0.00000 -2.87974 D6 -0.80467 0.00000 0.00000 -0.00000 -0.00000 -0.80467 D7 1.31824 0.00000 0.00000 0.00000 0.00000 1.31824 D8 3.00426 -0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01588 0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04827 0.00000 0.00000 0.00000 0.00000 1.04827 D12 3.10294 -0.00000 0.00000 -0.00000 -0.00000 3.10294 D13 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 D14 -2.28192 0.00000 0.00000 0.00000 0.00000 -2.28192 D15 -0.22725 -0.00000 0.00000 0.00000 0.00000 -0.22725 D16 -0.02265 0.00000 0.00000 0.00000 0.00000 -0.02265 D17 3.12907 0.00000 0.00000 0.00000 0.00000 3.12907 D18 -2.99075 -0.00000 0.00000 -0.00000 -0.00000 -2.99075 D19 0.16097 -0.00000 0.00000 -0.00000 -0.00000 0.16097 D20 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D21 3.13031 0.00000 0.00000 0.00000 0.00000 3.13031 D22 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D23 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D24 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D25 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D26 0.01824 -0.00000 0.00000 -0.00000 -0.00000 0.01824 D27 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13405 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95084 0.00000 0.00000 -0.00000 -0.00000 -0.95084 D31 1.21872 0.00000 0.00000 0.00000 0.00000 1.21872 D32 -3.01908 0.00000 0.00000 0.00000 0.00000 -3.01908 D33 -3.01025 -0.00000 0.00000 0.00000 0.00000 -3.01025 D34 -0.84069 -0.00000 0.00000 0.00000 0.00000 -0.84069 D35 1.20470 0.00000 0.00000 0.00000 0.00000 1.20470 D36 1.14570 -0.00000 0.00000 -0.00000 -0.00000 1.14570 D37 -2.96794 -0.00000 0.00000 0.00000 0.00000 -2.96794 D38 -0.92254 -0.00000 0.00000 0.00000 0.00000 -0.92254 D39 1.28119 0.00000 0.00000 0.00000 0.00000 1.28119 D40 -0.80544 0.00000 0.00000 0.00000 0.00000 -0.80544 D41 -2.90707 -0.00000 0.00000 0.00000 0.00000 -2.90707 D42 -2.96369 0.00000 0.00000 0.00000 0.00000 -2.96369 D43 1.23287 0.00000 0.00000 0.00000 0.00000 1.23287 D44 -0.86876 0.00000 0.00000 0.00000 0.00000 -0.86876 D45 -0.84435 0.00000 0.00000 0.00000 0.00000 -0.84435 D46 -2.93097 0.00000 0.00000 0.00000 0.00000 -2.93097 D47 1.25058 0.00000 0.00000 0.00000 0.00000 1.25058 D48 -3.05516 -0.00000 0.00000 0.00000 0.00000 -3.05516 D49 0.07533 -0.00000 0.00000 0.00000 0.00000 0.07533 D50 1.17363 0.00000 0.00000 0.00000 0.00000 1.17363 D51 -1.97907 0.00000 0.00000 0.00000 0.00000 -1.97907 D52 -0.95000 -0.00000 0.00000 0.00000 0.00000 -0.95000 D53 2.18049 -0.00000 0.00000 0.00000 0.00000 2.18049 D54 1.11704 0.00000 0.00000 -0.00000 -0.00000 1.11704 D55 -0.98168 0.00000 0.00000 -0.00000 -0.00000 -0.98168 D56 -3.07460 0.00000 0.00000 -0.00000 -0.00000 -3.07460 D57 -1.06832 -0.00000 0.00000 -0.00000 -0.00000 -1.06832 D58 3.11615 -0.00000 0.00000 -0.00000 -0.00000 3.11615 D59 1.02323 -0.00000 0.00000 -0.00000 -0.00000 1.02323 D60 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D61 1.05208 -0.00000 0.00000 -0.00000 -0.00000 1.05208 D62 -1.04084 -0.00000 0.00000 -0.00000 -0.00000 -1.04084 D63 1.78023 0.00000 0.00000 0.00000 0.00000 1.78023 D64 -1.35686 0.00000 0.00000 0.00000 0.00000 -1.35686 D65 -2.32873 0.00000 0.00000 0.00000 0.00000 -2.32872 D66 0.81737 -0.00000 0.00000 0.00000 0.00000 0.81737 D67 -0.24781 0.00000 0.00000 0.00000 0.00000 -0.24781 D68 2.89828 -0.00000 0.00000 0.00000 0.00000 2.89828 D69 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D70 3.12796 -0.00000 0.00000 0.00000 0.00000 3.12796 D71 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D72 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D73 -3.13061 0.00000 0.00000 -0.00000 -0.00000 -3.13061 D74 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01696 D75 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D77 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D78 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D79 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00366 D80 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D81 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D82 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D83 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D84 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13273 -0.00000 0.00000 0.00000 0.00000 3.13273 D87 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D90 -0.00767 0.00000 0.00000 0.00000 0.00000 -0.00766 D91 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01180 D92 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.945347D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4122 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2652 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8232 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8167 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.558 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9061 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7662 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0006 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2987 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8324 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7504 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1579 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7424 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5038 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0576 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1791 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9773 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5742 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2209 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6324 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7229 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8519 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4726 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.75 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.84 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6302 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.074 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.293 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3857 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7235 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4136 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5648 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3962 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2845 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8419 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1799 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1874 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7798 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2435 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.877 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8786 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6601 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2928 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0466 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1926 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0544 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7528 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3862 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5869 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0269 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6519 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4054 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9399 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4644 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5553 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9762 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4928 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4025 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1046 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5374 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8718 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5908 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4763 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2071 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3146 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9867 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1842 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8291 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9674 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8013 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2313 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8969 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3162 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7869 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9017 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3583 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.74 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6564 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1538 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1898 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0334 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0328 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4588 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3109 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3717 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6995 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9972 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1042 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5296 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1312 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9098 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4324 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0614 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7853 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7621 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7442 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0202 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2977 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2828 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3576 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2228 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4051 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3534 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1101 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.879 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2639 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2434 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0453 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5678 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.476 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9717 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4789 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8273 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9804 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4744 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1682 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0241 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.6436 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0502 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8579 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4066 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1484 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5627 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.807 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.638 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7763 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3774 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9324 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6532 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0476 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3163 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.244 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3921 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4312 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9327 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0014 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2463 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1616 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.21 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5423 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6269 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4727 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2796 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6358 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9997 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7426 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4261 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8316 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1985 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0592 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0168 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2189 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4091 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1734 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3706 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9717 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0319 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6258 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4587 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.417 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.21 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6657 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0613 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9291 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7123 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2781 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2366 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.492 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5141 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.584 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.4391 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.6758 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.3011 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9791 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1057 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1461 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7691 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8911 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0233 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1183 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9673 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8852 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.148 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.092 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8748 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8694 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.128 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1082 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8944 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0117 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9871 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9556 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0456 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0437 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9487 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9589 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0487 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0545 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9428 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9466 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.056 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0387 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9689 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0338 -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 0.323050D+01 0.821110D+01 0.273893D+02 x -0.216655D+01 -0.550683D+01 -0.183688D+02 y -0.116002D+01 -0.294849D+01 -0.983509D+01 z 0.209678D+01 0.532949D+01 0.177773D+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 0.384200D+03 0.569326D+02 0.633460D+02 aniso 0.308519D+03 0.457179D+02 0.508680D+02 xx 0.538000D+03 0.797233D+02 0.887042D+02 yx 0.437880D+02 0.648871D+01 0.721966D+01 yy 0.222929D+03 0.330346D+02 0.367560D+02 zx -0.502418D+02 -0.744506D+01 -0.828375D+01 zy -0.492658D+02 -0.730044D+01 -0.812283D+01 zz 0.391672D+03 0.580398D+02 0.645780D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.73185857 -0.98882331 3.19954079 9 -2.42689874 0.32597173 7.33281890 9 -11.20283296 -0.84407192 7.61304874 8 -2.73443255 0.10566165 -0.71200415 7 -2.55386840 4.68942369 2.56844040 7 2.73093644 -2.09125282 -1.09382459 7 -3.83379472 5.27555659 0.41574395 7 -5.28093792 7.60146704 3.71516946 7 9.72432595 -2.58140834 -13.67285533 6 -2.18828722 0.09462733 1.90023175 6 -0.42583398 -2.21233587 2.39316007 6 -0.81034078 2.57846125 2.58365257 6 -4.61144859 -0.17881582 3.45188861 6 -1.60922005 -4.64832951 1.40877408 6 2.15965967 -1.84106888 1.28504273 6 -4.63509292 -0.05307945 6.08524739 6 -6.94631689 -0.54780256 2.27808393 6 5.24969055 -1.60254322 -1.53859687 6 -6.80533905 -0.26514443 7.53285338 6 -9.18140580 -0.77797818 3.64278233 6 -3.46450192 6.06710934 4.50212001 6 6.62236170 -0.96704446 0.57804991 6 -9.06593618 -0.63087072 6.25639174 6 6.23164273 -1.79851005 -4.11734634 6 -5.43407728 7.03226298 1.22211224 6 8.77941074 -1.30430185 -4.67408461 6 4.61098510 -2.49566854 -6.09912155 6 9.68549372 -1.50038914 -7.11840309 6 5.49526283 -2.69903114 -8.55323561 6 8.04613206 -2.20274839 -9.08504247 6 8.96790707 -2.40989333 -11.60341507 1 -0.21473544 -2.33932470 4.44933443 1 0.66947855 2.92439673 1.18278444 1 0.04989786 2.49982400 4.45495120 1 -1.81987186 -4.56739946 -0.64050414 1 -3.47164596 -4.94805475 2.24994465 1 -0.41871240 -6.26771531 1.87771678 1 -3.43713571 1.76141089 -1.10230982 1 -6.98255976 -0.66474734 0.23184344 1 -6.72853415 -0.14495927 9.57398215 1 -10.98218308 -1.06604165 2.71118056 1 -2.74053783 5.89564259 6.40539087 1 8.60829908 -0.51703335 0.73390781 1 -6.74547937 7.93662797 -0.05673789 1 10.07438413 -0.75787382 -3.18000126 1 2.64183761 -2.87554712 -5.67705750 1 11.65719636 -1.11434412 -7.52513371 1 4.22681579 -3.24068255 -10.07014940 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323050D+01 0.821110D+01 0.273893D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.323050D+01 0.821110D+01 0.273893D+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 0.384200D+03 0.569326D+02 0.633460D+02 aniso 0.308519D+03 0.457179D+02 0.508680D+02 xx 0.416805D+03 0.617641D+02 0.687218D+02 yx 0.139062D+01 0.206069D+00 0.229283D+00 yy 0.212271D+03 0.314554D+02 0.349988D+02 zx -0.719482D+02 -0.106616D+02 -0.118627D+02 zy 0.391505D+02 0.580150D+01 0.645504D+01 zz 0.523524D+03 0.775782D+02 0.863174D+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,0.7619403485,-1.45599824 15,2.590359743\F,-3.5615578948,-1.046822574,1.7192278179\F,-6.94795961 84,-0.9926221041,-1.5213983836\O,-0.8078090686,0.3981513468,-1.1949117 241\N,-2.2567662705,1.9968078584,0.8669005514\N,1.6007900152,-1.023309 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