Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-46820.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= 46822. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 13-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00579 SCF Done: E(RM06L) = -1795.28135296 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58805 -24.55092 -24.54019 -18.99495 -14.29368 Alpha occ. eigenvalues -- -14.23137 -14.20298 -14.19520 -14.19116 -10.16810 Alpha occ. eigenvalues -- -10.16459 -10.15539 -10.14094 -10.14016 -10.12687 Alpha occ. eigenvalues -- -10.12140 -10.11772 -10.11274 -10.10779 -10.10591 Alpha occ. eigenvalues -- -10.10047 -10.10015 -10.09334 -10.09168 -10.08904 Alpha occ. eigenvalues -- -10.08756 -10.08719 -10.08644 -10.08152 -10.08075 Alpha occ. eigenvalues -- -10.06165 -7.94209 -5.85346 -5.84946 -5.84552 Alpha occ. eigenvalues -- -1.22129 -1.21539 -1.05895 -1.01602 -0.94520 Alpha occ. eigenvalues -- -0.88745 -0.86776 -0.84876 -0.84296 -0.82346 Alpha occ. eigenvalues -- -0.79716 -0.77989 -0.76864 -0.74368 -0.73615 Alpha occ. eigenvalues -- -0.73472 -0.71490 -0.69899 -0.64403 -0.62887 Alpha occ. eigenvalues -- -0.60942 -0.60701 -0.60236 -0.59548 -0.57849 Alpha occ. eigenvalues -- -0.56903 -0.55822 -0.53380 -0.52679 -0.51461 Alpha occ. eigenvalues -- -0.51283 -0.50748 -0.48810 -0.48584 -0.46877 Alpha occ. eigenvalues -- -0.46595 -0.45136 -0.44520 -0.44197 -0.43452 Alpha occ. eigenvalues -- -0.42911 -0.42573 -0.42139 -0.41450 -0.41207 Alpha occ. eigenvalues -- -0.40666 -0.40446 -0.40134 -0.39869 -0.39288 Alpha occ. eigenvalues -- -0.38351 -0.37730 -0.37273 -0.36395 -0.35903 Alpha occ. eigenvalues -- -0.34822 -0.34553 -0.34082 -0.33676 -0.33305 Alpha occ. eigenvalues -- -0.33142 -0.33003 -0.32530 -0.32371 -0.32033 Alpha occ. eigenvalues -- -0.30294 -0.30079 -0.28297 -0.28129 -0.26472 Alpha occ. eigenvalues -- -0.26210 -0.26107 -0.25566 -0.25297 -0.24848 Alpha occ. eigenvalues -- -0.24557 -0.23195 -0.21414 Alpha virt. eigenvalues -- -0.08929 -0.05981 -0.04525 -0.04293 -0.03641 Alpha virt. eigenvalues -- -0.03355 -0.01648 0.00579 0.00719 0.01028 Alpha virt. eigenvalues -- 0.05448 0.06220 0.07534 0.07862 0.08726 Alpha virt. eigenvalues -- 0.09883 0.10409 0.10514 0.10989 0.11400 Alpha virt. eigenvalues -- 0.12226 0.12388 0.13114 0.13410 0.14320 Alpha virt. eigenvalues -- 0.14616 0.14954 0.15064 0.15275 0.16243 Alpha virt. eigenvalues -- 0.16693 0.17010 0.17774 0.18553 0.19011 Alpha virt. eigenvalues -- 0.19410 0.19644 0.19910 0.20854 0.21746 Alpha virt. eigenvalues -- 0.22538 0.22932 0.23586 0.24586 0.25189 Alpha virt. eigenvalues -- 0.27116 0.28257 0.28524 0.29210 0.30324 Alpha virt. eigenvalues -- 0.31409 0.31723 0.32108 0.33579 0.34572 Alpha virt. eigenvalues -- 0.36028 0.36721 0.37273 0.38076 0.39346 Alpha virt. eigenvalues -- 0.40402 0.41529 0.42626 0.43589 0.46373 Alpha virt. eigenvalues -- 0.47189 0.48349 0.49131 0.49553 0.50010 Alpha virt. eigenvalues -- 0.50343 0.50700 0.50950 0.51945 0.52396 Alpha virt. eigenvalues -- 0.52733 0.53286 0.54087 0.54245 0.54925 Alpha virt. eigenvalues -- 0.55168 0.55942 0.56313 0.56804 0.57010 Alpha virt. eigenvalues -- 0.57038 0.57537 0.57781 0.58276 0.59179 Alpha virt. eigenvalues -- 0.59299 0.59661 0.60408 0.60579 0.61493 Alpha virt. eigenvalues -- 0.62172 0.62687 0.63272 0.63766 0.64030 Alpha virt. eigenvalues -- 0.64262 0.64596 0.65226 0.65354 0.66092 Alpha virt. eigenvalues -- 0.67119 0.68378 0.69788 0.70102 0.71306 Alpha virt. eigenvalues -- 0.71479 0.71791 0.72641 0.73047 0.73233 Alpha virt. eigenvalues -- 0.74782 0.75370 0.76177 0.76497 0.76728 Alpha virt. eigenvalues -- 0.76826 0.77203 0.78341 0.78861 0.79162 Alpha virt. eigenvalues -- 0.80095 0.80406 0.80452 0.80747 0.80926 Alpha virt. eigenvalues -- 0.81876 0.82162 0.83417 0.83685 0.84214 Alpha virt. eigenvalues -- 0.84629 0.85154 0.85665 0.85931 0.86355 Alpha virt. eigenvalues -- 0.86933 0.87457 0.87717 0.88113 0.88817 Alpha virt. eigenvalues -- 0.89990 0.91608 0.91933 0.92821 0.93242 Alpha virt. eigenvalues -- 0.93665 0.95251 0.95492 0.95604 0.97281 Alpha virt. eigenvalues -- 0.97841 0.99061 0.99692 1.00474 1.01214 Alpha virt. eigenvalues -- 1.02376 1.02880 1.04589 1.05965 1.08188 Alpha virt. eigenvalues -- 1.08539 1.10369 1.10816 1.11786 1.12628 Alpha virt. eigenvalues -- 1.13923 1.14487 1.15482 1.16068 1.16855 Alpha virt. eigenvalues -- 1.17329 1.18184 1.19152 1.19877 1.20468 Alpha virt. eigenvalues -- 1.21133 1.22017 1.22811 1.23450 1.24963 Alpha virt. eigenvalues -- 1.26107 1.26769 1.28261 1.28709 1.30100 Alpha virt. eigenvalues -- 1.30444 1.30671 1.31289 1.32431 1.32998 Alpha virt. eigenvalues -- 1.33347 1.33865 1.34342 1.35275 1.35856 Alpha virt. eigenvalues -- 1.36118 1.36542 1.37164 1.38269 1.39574 Alpha virt. eigenvalues -- 1.40588 1.41092 1.41611 1.42699 1.44220 Alpha virt. eigenvalues -- 1.44613 1.45806 1.47324 1.48015 1.48344 Alpha virt. eigenvalues -- 1.49802 1.51046 1.52465 1.52791 1.54532 Alpha virt. eigenvalues -- 1.57130 1.57828 1.58975 1.60208 1.61505 Alpha virt. eigenvalues -- 1.62728 1.63696 1.64822 1.67509 1.69228 Alpha virt. eigenvalues -- 1.70510 1.71712 1.73012 1.73155 1.74065 Alpha virt. eigenvalues -- 1.74494 1.75067 1.75734 1.76906 1.78043 Alpha virt. eigenvalues -- 1.78378 1.78711 1.78896 1.79765 1.80669 Alpha virt. eigenvalues -- 1.80877 1.81145 1.82834 1.83815 1.84185 Alpha virt. eigenvalues -- 1.85314 1.85722 1.86296 1.87307 1.88376 Alpha virt. eigenvalues -- 1.89408 1.90008 1.90487 1.91105 1.91825 Alpha virt. eigenvalues -- 1.91897 1.92172 1.92561 1.93024 1.94666 Alpha virt. eigenvalues -- 1.94946 1.96699 1.96815 1.97003 1.97820 Alpha virt. eigenvalues -- 1.98692 1.99677 2.01419 2.02244 2.03304 Alpha virt. eigenvalues -- 2.03968 2.04154 2.04841 2.05277 2.06375 Alpha virt. eigenvalues -- 2.07861 2.07879 2.08841 2.09225 2.10175 Alpha virt. eigenvalues -- 2.10864 2.11319 2.13170 2.13705 2.14425 Alpha virt. eigenvalues -- 2.17630 2.18559 2.20325 2.21123 2.22281 Alpha virt. eigenvalues -- 2.23541 2.23915 2.24493 2.25535 2.26073 Alpha virt. eigenvalues -- 2.26701 2.27031 2.27714 2.28817 2.30181 Alpha virt. eigenvalues -- 2.30269 2.30844 2.31600 2.32614 2.32855 Alpha virt. eigenvalues -- 2.34992 2.35558 2.36316 2.37605 2.38173 Alpha virt. eigenvalues -- 2.39498 2.40189 2.41140 2.41527 2.42186 Alpha virt. eigenvalues -- 2.42932 2.45247 2.46468 2.47026 2.48051 Alpha virt. eigenvalues -- 2.48736 2.49104 2.49324 2.50324 2.51135 Alpha virt. eigenvalues -- 2.52199 2.53615 2.54968 2.55758 2.57066 Alpha virt. eigenvalues -- 2.57839 2.58055 2.59312 2.59850 2.60042 Alpha virt. eigenvalues -- 2.60797 2.61570 2.61971 2.62410 2.62991 Alpha virt. eigenvalues -- 2.63628 2.65838 2.66404 2.67355 2.67945 Alpha virt. eigenvalues -- 2.69767 2.70899 2.70987 2.71814 2.72535 Alpha virt. eigenvalues -- 2.74406 2.75733 2.77803 2.78371 2.78727 Alpha virt. eigenvalues -- 2.80721 2.81799 2.82013 2.82998 2.85430 Alpha virt. eigenvalues -- 2.85688 2.86554 2.87260 2.89716 2.92714 Alpha virt. eigenvalues -- 2.93006 2.95168 2.95886 2.97024 2.98096 Alpha virt. eigenvalues -- 3.00685 3.01809 3.05446 3.08482 3.09442 Alpha virt. eigenvalues -- 3.10635 3.11428 3.13032 3.14929 3.16862 Alpha virt. eigenvalues -- 3.17399 3.22791 3.23287 3.24983 3.25190 Alpha virt. eigenvalues -- 3.31016 3.31090 3.32184 3.35455 3.36659 Alpha virt. eigenvalues -- 3.40887 3.41937 3.43969 3.46686 3.47517 Alpha virt. eigenvalues -- 3.50460 3.50882 3.51507 3.52630 3.54862 Alpha virt. eigenvalues -- 3.57496 3.58836 3.62476 3.80459 3.86340 Alpha virt. eigenvalues -- 3.89682 4.03124 4.11464 4.14546 4.16064 Alpha virt. eigenvalues -- 4.16880 4.17489 4.21860 4.22841 4.23124 Alpha virt. eigenvalues -- 4.24918 4.27328 4.31079 4.36413 4.40982 Alpha virt. eigenvalues -- 4.43683 4.44839 4.49572 4.51214 4.52125 Alpha virt. eigenvalues -- 4.52606 4.56905 4.60550 4.68515 4.72617 Alpha virt. eigenvalues -- 4.73008 4.84841 4.95350 5.00405 5.35922 Alpha virt. eigenvalues -- 5.74213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.413793 -0.000060 -0.000000 0.000059 0.000089 -0.079635 2 F -0.000060 9.165658 -0.000001 0.000015 -0.001309 -0.000000 3 F -0.000000 -0.000001 9.130316 0.000000 -0.000000 -0.000000 4 O 0.000059 0.000015 0.000000 8.265507 -0.003654 0.002368 5 N 0.000089 -0.001309 -0.000000 -0.003654 6.776552 0.000005 6 N -0.079635 -0.000000 -0.000000 0.002368 0.000005 6.915200 7 N -0.000003 -0.000005 0.000000 -0.011909 0.253225 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.081713 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003052 -0.000592 0.000000 0.211860 -0.041093 -0.002744 11 C -0.065732 -0.004524 -0.000000 -0.065940 0.003489 -0.062801 12 C 0.002595 -0.000073 -0.000000 -0.044809 0.231285 -0.002124 13 C -0.000268 -0.052958 0.000066 -0.053023 -0.011606 -0.000007 14 C 0.004101 0.000080 -0.000000 -0.002324 -0.000082 -0.004748 15 C 0.266530 -0.000035 0.000000 -0.000593 0.000422 0.436475 16 C -0.000037 0.239773 0.002955 0.002610 0.000725 -0.000001 17 C 0.000003 0.003031 0.003018 -0.005960 0.000503 0.000002 18 C -0.090466 -0.000000 -0.000000 0.000241 -0.000004 0.421689 19 C -0.000001 -0.034786 -0.032429 -0.000064 -0.000006 0.000000 20 C -0.000000 -0.000026 -0.036873 0.000851 0.000005 0.000000 21 C 0.000001 0.000525 0.000000 -0.000172 0.367650 -0.000000 22 C 0.310717 0.000000 0.000000 -0.000010 -0.000002 -0.114111 23 C -0.000000 0.002380 0.259350 -0.000011 0.000022 0.000000 24 C 0.002411 0.000000 -0.000000 0.000009 -0.000000 -0.062874 25 C 0.000000 -0.000001 0.000000 0.000225 -0.114326 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.004443 27 C 0.000115 -0.000000 0.000000 -0.000032 0.000000 -0.007987 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000677 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003738 0.010181 0.000000 0.003164 -0.000030 0.003371 33 H -0.003683 0.000192 0.000000 -0.000505 -0.035790 0.000934 34 H 0.000043 0.008183 0.000000 0.003603 -0.033036 0.000137 35 H 0.000167 -0.000002 -0.000000 0.005956 -0.000002 0.005673 36 H -0.000148 0.000008 0.000000 -0.000328 -0.000001 0.000235 37 H 0.000507 0.000000 0.000000 0.000176 0.000001 0.000040 38 H 0.000008 0.000002 0.000000 0.284225 -0.006428 -0.000029 39 H 0.000000 -0.000022 -0.000023 0.018105 0.000034 -0.000000 40 H 0.000000 -0.000687 -0.001446 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000849 0.000005 -0.000001 0.000000 42 H 0.000000 0.001659 -0.000000 0.000001 -0.044187 0.000000 43 H -0.030974 0.000000 -0.000000 -0.000000 0.000000 0.003728 44 H -0.000000 -0.000000 0.000000 0.000003 0.004690 0.000000 45 H -0.000032 0.000000 0.000000 0.000000 -0.000000 -0.000016 46 H 0.000086 -0.000000 -0.000000 0.000133 -0.000000 0.014301 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 -0.000003 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.003052 -0.065732 0.002595 2 F -0.000005 0.000018 0.000000 -0.000592 -0.004524 -0.000073 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011909 -0.000011 -0.000000 0.211860 -0.065940 -0.044809 5 N 0.253225 -0.081713 0.000000 -0.041093 0.003489 0.231285 6 N 0.000002 0.000000 -0.000000 -0.002744 -0.062801 -0.002124 7 N 6.874372 -0.063534 -0.000000 -0.000546 0.000045 -0.054268 8 N -0.063534 6.757136 0.000000 -0.000119 0.000000 0.005391 9 N -0.000000 0.000000 6.725266 -0.000000 0.000000 0.000000 10 C -0.000546 -0.000119 -0.000000 4.895122 0.344820 0.327288 11 C 0.000045 0.000000 0.000000 0.344820 5.115736 -0.051623 12 C -0.054268 0.005391 0.000000 0.327288 -0.051623 5.042515 13 C -0.000716 -0.000605 0.000000 0.296115 -0.065676 -0.069571 14 C -0.000001 -0.000000 -0.000000 -0.046995 0.345477 0.004997 15 C -0.000017 -0.000000 0.000000 -0.042662 0.333608 -0.005845 16 C 0.000033 -0.000211 0.000000 -0.048941 0.000362 -0.004102 17 C 0.000465 -0.000110 -0.000000 -0.042666 -0.003001 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000159 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.476350 -0.000000 0.000506 -0.000006 0.000001 0.000000 44 H -0.000000 0.495899 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000506 -0.000000 0.555080 -0.000152 -0.004011 0.000018 46 H -0.000006 -0.000000 -0.000152 0.509718 0.000016 -0.003573 47 H 0.000001 -0.000000 -0.004011 0.000016 0.514024 -0.000147 48 H 0.000000 0.000000 0.000018 -0.003573 -0.000147 0.512943 Mulliken charges: 1 1 S 0.276335 2 F -0.336624 3 F -0.324085 4 O -0.609770 5 N -0.265426 6 N -0.472076 7 N -0.334456 8 N -0.498699 9 N -0.506474 10 C 0.295619 11 C -0.120651 12 C -0.105591 13 C -0.021259 14 C -0.377347 15 C 0.061303 16 C 0.381002 17 C -0.151136 18 C 0.294265 19 C -0.282685 20 C -0.215440 21 C 0.252384 22 C -0.406695 23 C 0.427889 24 C 0.065875 25 C 0.210112 26 C -0.158784 27 C -0.151380 28 C -0.136699 29 C -0.131779 30 C 0.064111 31 C 0.263834 32 H 0.133964 33 H 0.179101 34 H 0.158081 35 H 0.165314 36 H 0.129989 37 H 0.139141 38 H 0.358900 39 H 0.162741 40 H 0.189467 41 H 0.172599 42 H 0.191797 43 H 0.193029 44 H 0.174927 45 H 0.141303 46 H 0.173747 47 H 0.174758 48 H 0.175474 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276335 2 F -0.336624 3 F -0.324085 4 O -0.250870 5 N -0.265426 6 N -0.472076 7 N -0.334456 8 N -0.498699 9 N -0.506474 10 C 0.295619 11 C 0.013313 12 C 0.231591 13 C -0.021259 14 C 0.057097 15 C 0.061303 16 C 0.381002 17 C 0.011605 18 C 0.294265 19 C -0.093219 20 C -0.042841 21 C 0.444181 22 C -0.213666 23 C 0.427889 24 C 0.065875 25 C 0.385039 26 C -0.017481 27 C 0.022367 28 C 0.038059 29 C 0.043695 30 C 0.064111 31 C 0.263834 Electronic spatial extent (au): = 17461.9340 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8927 Y= -2.5891 Z= 4.2233 Tot= 6.9626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.3096 YY= -188.2000 ZZ= -168.1003 XY= -1.1546 XZ= 25.2060 YZ= -4.4165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1063 YY= 14.0033 ZZ= 34.1030 XY= -1.1546 XZ= 25.2060 YZ= -4.4165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -606.3826 YYY= 25.7911 ZZZ= -44.4664 XYY= 8.5673 XXY= -106.8934 XXZ= 205.5529 XZZ= -26.9014 YZZ= 15.5105 YYZ= -38.6747 XYZ= 28.2424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25943.8565 YYYY= -2584.1128 ZZZZ= -2010.4768 XXXY= -160.2751 XXXZ= 1733.3225 YYYX= 486.7677 YYYZ= -9.4579 ZZZX= 88.0346 ZZZY= 80.1937 XXYY= -3805.1938 XXZZ= -3482.1153 YYZZ= -789.0156 XXYZ= 32.9516 YYXZ= 66.7236 ZZXY= 44.8514 N-N= 3.104925864908D+03 E-N=-1.041222381270D+04 KE= 1.783702329389D+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 0.000586980 0.000196385 -0.000667699 2 9 -0.000125432 0.000015751 -0.000661974 3 9 -0.001231375 -0.000144775 -0.000336405 4 8 0.000630789 0.000702487 -0.000749025 5 7 -0.001022142 0.000317541 0.000424860 6 7 0.000323516 0.000199524 -0.000956734 7 7 -0.000591886 0.000658209 0.000276778 8 7 -0.000216730 0.000526687 -0.000468072 9 7 0.000494539 0.000128282 -0.000223307 10 6 -0.000663014 -0.000471763 0.000974815 11 6 -0.000269745 -0.000062448 0.000320619 12 6 0.000183730 -0.000611484 0.000474786 13 6 0.000130427 0.000072414 -0.000220297 14 6 -0.000108130 -0.000040984 0.000203096 15 6 -0.000894725 -0.000272590 0.001075128 16 6 0.000141532 -0.000162953 0.000773659 17 6 0.000301354 0.000001522 0.000095601 18 6 0.000139066 -0.000003626 0.000455788 19 6 -0.000422894 -0.000032623 0.000019285 20 6 -0.000515992 0.000054511 -0.000453668 21 6 0.001047681 -0.002170388 0.001341712 22 6 0.000074679 -0.000114481 0.000103494 23 6 0.001866581 0.000175470 0.000571795 24 6 -0.000257893 -0.000030761 0.000066431 25 6 0.000620866 0.000902843 -0.001579526 26 6 0.000211309 -0.000109545 0.000709078 27 6 0.000183330 0.000058639 -0.000049730 28 6 0.000668821 0.000040808 0.000474595 29 6 -0.000032260 0.000194951 -0.001184088 30 6 -0.000143336 -0.000040742 0.000096811 31 6 -0.001079241 -0.000265252 0.000422233 32 1 0.000214015 0.000007528 -0.000281403 33 1 -0.000201209 0.000170404 0.000181329 34 1 0.000121897 0.000171597 -0.000202307 35 1 -0.000030649 -0.000201543 -0.000200112 36 1 0.000071982 -0.000015904 -0.000016528 37 1 -0.000071632 0.000050304 0.000004174 38 1 -0.000285593 -0.000113445 -0.000294590 39 1 -0.000314989 0.000085748 -0.000173393 40 1 0.000063723 -0.000016724 0.000084548 41 1 0.000165786 0.000033688 -0.000083096 42 1 0.000165923 0.000063718 -0.000056069 43 1 -0.000066721 -0.000020254 0.000085782 44 1 0.000041150 0.000019162 -0.000099411 45 1 0.000152234 0.000089510 -0.000239975 46 1 0.000414322 0.000088332 -0.000268101 47 1 -0.000239975 -0.000076639 0.000184201 48 1 -0.000230672 -0.000047091 0.000044914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170388 RMS 0.000496010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787188 RMS 0.000311394 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-1.46449154D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03949395 RMS(Int)= 0.00034459 Iteration 2 RMS(Cart)= 0.00065779 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00044 0.00000 -0.00144 -0.00144 3.32348 R2 3.23696 -0.00045 0.00000 -0.00154 -0.00154 3.23542 R3 2.56933 -0.00066 0.00000 -0.00125 -0.00125 2.56808 R4 2.53326 0.00128 0.00000 0.00225 0.00225 2.53551 R5 2.66157 0.00121 0.00000 0.00273 0.00273 2.66430 R6 1.84062 -0.00003 0.00000 -0.00005 -0.00005 1.84056 R7 2.57044 0.00087 0.00000 0.00146 0.00146 2.57190 R8 2.73482 0.00027 0.00000 0.00069 0.00069 2.73551 R9 2.54752 -0.00109 0.00000 -0.00205 -0.00205 2.54547 R10 2.45366 0.00116 0.00000 0.00182 0.00182 2.45548 R11 2.60112 0.00083 0.00000 0.00176 0.00176 2.60287 R12 2.51063 -0.00048 0.00000 -0.00083 -0.00082 2.50980 R13 2.49812 0.00179 0.00000 0.00302 0.00302 2.50114 R14 2.55908 0.00079 0.00000 0.00161 0.00161 2.56069 R15 2.20861 0.00056 0.00000 0.00046 0.00046 2.20907 R16 2.94636 0.00030 0.00000 0.00112 0.00112 2.94748 R17 2.92101 0.00025 0.00000 0.00091 0.00091 2.92192 R18 2.89062 0.00002 0.00000 0.00006 0.00006 2.89069 R19 2.88133 0.00011 0.00000 0.00038 0.00038 2.88170 R20 2.83537 0.00032 0.00000 0.00100 0.00100 2.83637 R21 2.07301 -0.00032 0.00000 -0.00094 -0.00094 2.07206 R22 2.06789 -0.00013 0.00000 -0.00038 -0.00038 2.06751 R23 2.06222 -0.00028 0.00000 -0.00081 -0.00081 2.06141 R24 2.63472 0.00015 0.00000 0.00032 0.00032 2.63503 R25 2.63883 0.00030 0.00000 0.00067 0.00067 2.63950 R26 2.06107 0.00003 0.00000 0.00009 0.00009 2.06116 R27 2.06581 -0.00006 0.00000 -0.00017 -0.00017 2.06565 R28 2.06417 -0.00007 0.00000 -0.00020 -0.00020 2.06397 R29 2.61679 0.00002 0.00000 0.00004 0.00004 2.61683 R30 2.62763 0.00009 0.00000 0.00020 0.00020 2.62783 R31 2.05035 -0.00007 0.00000 -0.00020 -0.00020 2.05015 R32 2.60143 -0.00010 0.00000 -0.00027 -0.00027 2.60116 R33 2.76647 0.00013 0.00000 0.00034 0.00034 2.76682 R34 2.62262 -0.00001 0.00000 -0.00003 -0.00003 2.62258 R35 2.04614 0.00003 0.00000 0.00007 0.00007 2.04621 R36 2.62102 0.00004 0.00000 0.00008 0.00008 2.62110 R37 2.04798 0.00003 0.00000 0.00008 0.00008 2.04806 R38 2.04432 -0.00014 0.00000 -0.00038 -0.00038 2.04394 R39 2.04242 0.00003 0.00000 0.00007 0.00007 2.04249 R40 2.65166 0.00052 0.00000 0.00116 0.00116 2.65282 R41 2.65154 0.00067 0.00000 0.00149 0.00149 2.65303 R42 2.04258 0.00008 0.00000 0.00022 0.00022 2.04280 R43 2.61468 -0.00018 0.00000 -0.00037 -0.00037 2.61431 R44 2.05293 -0.00026 0.00000 -0.00074 -0.00074 2.05219 R45 2.61685 -0.00025 0.00000 -0.00052 -0.00052 2.61632 R46 2.05003 -0.00019 0.00000 -0.00055 -0.00055 2.04948 R47 2.65306 0.00047 0.00000 0.00105 0.00105 2.65411 R48 2.05059 -0.00010 0.00000 -0.00027 -0.00027 2.05032 R49 2.65105 0.00032 0.00000 0.00070 0.00070 2.65175 R50 2.05085 -0.00007 0.00000 -0.00019 -0.00019 2.05066 R51 2.69286 -0.00063 0.00000 -0.00151 -0.00151 2.69136 A1 1.55446 0.00055 0.00000 0.00166 0.00166 1.55613 A2 1.86644 0.00011 0.00000 0.00066 0.00066 1.86710 A3 2.08936 0.00007 0.00000 0.00062 0.00062 2.08998 A4 1.91009 0.00027 0.00000 0.00088 0.00088 1.91097 A5 2.27120 -0.00032 0.00000 -0.00095 -0.00095 2.27026 A6 1.95438 -0.00036 0.00000 -0.00076 -0.00076 1.95362 A7 1.77775 0.00082 0.00000 0.00280 0.00280 1.78056 A8 1.78303 0.00067 0.00000 0.00374 0.00374 1.78677 A9 1.86407 0.00027 0.00000 0.00268 0.00268 1.86675 A10 1.89874 0.00007 0.00000 0.00111 0.00110 1.89984 A11 1.93457 -0.00025 0.00000 -0.00213 -0.00213 1.93245 A12 1.92265 -0.00021 0.00000 -0.00084 -0.00084 1.92181 A13 1.91144 -0.00002 0.00000 -0.00070 -0.00070 1.91074 A14 1.93125 0.00014 0.00000 -0.00004 -0.00004 1.93121 A15 1.93435 0.00015 0.00000 0.00195 0.00194 1.93629 A16 1.95511 0.00008 0.00000 0.00224 0.00224 1.95735 A17 1.85004 -0.00005 0.00000 -0.00121 -0.00120 1.84883 A18 1.92763 -0.00001 0.00000 0.00126 0.00126 1.92888 A19 1.91384 -0.00019 0.00000 -0.00373 -0.00373 1.91011 A20 1.88025 0.00001 0.00000 -0.00088 -0.00088 1.87938 A21 1.93493 -0.00003 0.00000 -0.00007 -0.00007 1.93486 A22 1.90249 -0.00022 0.00000 -0.00214 -0.00214 1.90035 A23 1.87705 0.00005 0.00000 0.00013 0.00013 1.87718 A24 1.89147 0.00028 0.00000 0.00245 0.00245 1.89391 A25 1.95675 -0.00001 0.00000 0.00025 0.00025 1.95701 A26 1.90036 -0.00008 0.00000 -0.00075 -0.00075 1.89961 A27 2.14449 -0.00027 0.00000 -0.00111 -0.00111 2.14338 A28 2.10963 0.00023 0.00000 0.00089 0.00089 2.11052 A29 2.02905 0.00004 0.00000 0.00021 0.00021 2.02927 A30 1.91858 0.00043 0.00000 0.00306 0.00306 1.92164 A31 1.93313 -0.00000 0.00000 -0.00022 -0.00022 1.93292 A32 1.92900 -0.00011 0.00000 -0.00089 -0.00089 1.92811 A33 1.89695 -0.00018 0.00000 -0.00076 -0.00076 1.89619 A34 1.89319 -0.00012 0.00000 -0.00039 -0.00039 1.89280 A35 1.89210 -0.00002 0.00000 -0.00086 -0.00086 1.89124 A36 1.98677 -0.00027 0.00000 -0.00077 -0.00077 1.98600 A37 2.11238 -0.00004 0.00000 -0.00029 -0.00029 2.11209 A38 2.18395 0.00031 0.00000 0.00112 0.00112 2.18507 A39 2.07782 -0.00006 0.00000 -0.00025 -0.00025 2.07757 A40 2.04442 0.00006 0.00000 0.00025 0.00025 2.04468 A41 2.16089 -0.00000 0.00000 0.00002 0.00002 2.16090 A42 2.13331 -0.00000 0.00000 0.00009 0.00009 2.13339 A43 2.05037 0.00036 0.00000 0.00219 0.00219 2.05255 A44 2.09949 -0.00035 0.00000 -0.00226 -0.00226 2.09723 A45 1.99978 0.00012 0.00000 0.00053 0.00053 2.00031 A46 2.07754 0.00064 0.00000 0.00252 0.00252 2.08007 A47 2.20586 -0.00076 0.00000 -0.00305 -0.00305 2.20281 A48 2.04720 -0.00017 0.00000 -0.00080 -0.00080 2.04640 A49 2.11374 -0.00002 0.00000 -0.00028 -0.00028 2.11345 A50 2.12225 0.00019 0.00000 0.00108 0.00108 2.12333 A51 2.06881 -0.00024 0.00000 -0.00104 -0.00104 2.06777 A52 2.12407 -0.00007 0.00000 -0.00065 -0.00065 2.12342 A53 2.09030 0.00031 0.00000 0.00169 0.00169 2.09199 A54 1.93424 -0.00069 0.00000 -0.00289 -0.00289 1.93134 A55 2.13482 0.00026 0.00000 0.00090 0.00090 2.13572 A56 2.21410 0.00043 0.00000 0.00199 0.00199 2.21610 A57 1.92935 -0.00004 0.00000 -0.00065 -0.00065 1.92869 A58 2.10619 -0.00009 0.00000 -0.00035 -0.00035 2.10585 A59 2.24762 0.00013 0.00000 0.00100 0.00100 2.24862 A60 2.06979 -0.00014 0.00000 -0.00057 -0.00057 2.06922 A61 2.08630 -0.00024 0.00000 -0.00095 -0.00095 2.08534 A62 2.12710 0.00038 0.00000 0.00152 0.00152 2.12863 A63 2.12517 -0.00065 0.00000 -0.00261 -0.00261 2.12256 A64 2.08778 0.00058 0.00000 0.00227 0.00227 2.09005 A65 2.07024 0.00007 0.00000 0.00034 0.00034 2.07057 A66 2.01936 -0.00106 0.00000 -0.00444 -0.00444 2.01492 A67 2.11424 0.00045 0.00000 0.00173 0.00173 2.11597 A68 2.14954 0.00061 0.00000 0.00272 0.00272 2.15226 A69 2.11170 -0.00008 0.00000 -0.00029 -0.00029 2.11141 A70 2.09509 0.00019 0.00000 0.00108 0.00108 2.09617 A71 2.07639 -0.00011 0.00000 -0.00079 -0.00079 2.07560 A72 2.10872 0.00017 0.00000 0.00084 0.00084 2.10956 A73 2.06811 0.00039 0.00000 0.00253 0.00253 2.07064 A74 2.10635 -0.00056 0.00000 -0.00336 -0.00336 2.10299 A75 2.09453 -0.00029 0.00000 -0.00124 -0.00124 2.09328 A76 2.10318 -0.00016 0.00000 -0.00126 -0.00126 2.10191 A77 2.08548 0.00045 0.00000 0.00251 0.00251 2.08799 A78 2.09701 -0.00052 0.00000 -0.00229 -0.00229 2.09472 A79 2.10167 0.00002 0.00000 -0.00034 -0.00034 2.10133 A80 2.08451 0.00049 0.00000 0.00263 0.00263 2.08713 A81 2.08418 0.00065 0.00000 0.00265 0.00265 2.08682 A82 2.09782 -0.00023 0.00000 -0.00094 -0.00094 2.09688 A83 2.10118 -0.00042 0.00000 -0.00171 -0.00171 2.09948 A84 3.14085 0.00000 0.00000 0.00014 0.00014 3.14099 A85 3.14167 0.00001 0.00000 0.00052 0.00052 3.14219 D1 0.00732 -0.00002 0.00000 -0.00049 -0.00049 0.00683 D2 -3.12159 -0.00009 0.00000 -0.00549 -0.00548 -3.12707 D3 -0.00706 0.00001 0.00000 0.00068 0.00068 -0.00638 D4 -3.14120 0.00001 0.00000 0.00051 0.00051 -3.14068 D5 -2.84751 -0.00023 0.00000 -0.01607 -0.01607 -2.86358 D6 -0.77262 -0.00029 0.00000 -0.01498 -0.01498 -0.78760 D7 1.35462 -0.00023 0.00000 -0.01566 -0.01566 1.33897 D8 3.00670 -0.00003 0.00000 0.00006 0.00006 3.00675 D9 0.01779 -0.00004 0.00000 -0.00317 -0.00318 0.01461 D10 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0.00006 0.00000 -0.01325 -0.01325 -2.94402 D47 1.25449 -0.00002 0.00000 -0.01410 -0.01410 1.24039 D48 -3.03950 -0.00007 0.00000 -0.03129 -0.03129 -3.07079 D49 0.09834 -0.00008 0.00000 -0.03177 -0.03177 0.06657 D50 1.19135 -0.00024 0.00000 -0.03287 -0.03287 1.15848 D51 -1.95399 -0.00025 0.00000 -0.03335 -0.03335 -1.98734 D52 -0.93140 -0.00005 0.00000 -0.03134 -0.03134 -0.96274 D53 2.20643 -0.00006 0.00000 -0.03182 -0.03182 2.17462 D54 1.11959 0.00011 0.00000 0.00477 0.00477 1.12436 D55 -0.97699 0.00005 0.00000 0.00387 0.00387 -0.97312 D56 -3.07430 0.00016 0.00000 0.00567 0.00567 -3.06863 D57 -1.05764 -0.00010 0.00000 -0.00043 -0.00043 -1.05807 D58 3.12897 -0.00015 0.00000 -0.00133 -0.00133 3.12763 D59 1.03165 -0.00004 0.00000 0.00047 0.00047 1.03212 D60 -3.12712 0.00002 0.00000 0.00219 0.00219 -3.12493 D61 1.05949 -0.00003 0.00000 0.00128 0.00128 1.06077 D62 -1.03782 0.00007 0.00000 0.00309 0.00309 -1.03474 D63 1.79260 -0.00006 0.00000 -0.00009 -0.00009 1.79251 D64 -1.33480 -0.00013 0.00000 -0.00566 -0.00567 -1.34047 D65 -2.32525 0.00019 0.00000 0.00500 0.00500 -2.32025 D66 0.83053 0.00012 0.00000 -0.00057 -0.00057 0.82996 D67 -0.23540 -0.00004 0.00000 0.00066 0.00066 -0.23474 D68 2.92038 -0.00011 0.00000 -0.00491 -0.00491 2.91547 D69 0.00340 -0.00006 0.00000 -0.00276 -0.00276 0.00065 D70 3.13311 -0.00001 0.00000 -0.00072 -0.00072 3.13238 D71 -3.13460 -0.00005 0.00000 -0.00230 -0.00230 -3.13690 D72 -0.00489 -0.00001 0.00000 -0.00027 -0.00027 -0.00516 D73 -3.13650 0.00002 0.00000 0.00091 0.00091 -3.13559 D74 0.01285 -0.00004 0.00000 -0.00182 -0.00182 0.01103 D75 0.00158 0.00001 0.00000 0.00046 0.00046 0.00204 D76 -3.13226 -0.00005 0.00000 -0.00227 -0.00227 -3.13453 D77 3.13445 0.00005 0.00000 0.00221 0.00221 3.13666 D78 -0.00463 0.00003 0.00000 0.00151 0.00151 -0.00312 D79 0.00453 0.00001 0.00000 0.00022 0.00022 0.00475 D80 -3.13454 -0.00001 0.00000 -0.00049 -0.00049 -3.13503 D81 0.00182 -0.00001 0.00000 -0.00061 -0.00060 0.00121 D82 -3.14084 -0.00001 0.00000 -0.00058 -0.00058 -3.14142 D83 3.13544 0.00005 0.00000 0.00222 0.00221 3.13765 D84 -0.00722 0.00005 0.00000 0.00224 0.00224 -0.00498 D85 0.00583 -0.00001 0.00000 -0.00077 -0.00078 0.00505 D86 3.13919 -0.00000 0.00000 -0.00059 -0.00059 3.13860 D87 -3.13707 0.00003 0.00000 0.00126 0.00126 -3.13580 D88 -0.00370 0.00003 0.00000 0.00144 0.00144 -0.00226 D89 -3.08497 -0.00001 0.00000 -0.00162 -0.00162 -3.08659 D90 0.05736 -0.00003 0.00000 -0.00258 -0.00258 0.05479 D91 0.05798 -0.00005 0.00000 -0.00374 -0.00374 0.05424 D92 -3.08288 -0.00006 0.00000 -0.00470 -0.00470 -3.08757 D93 3.14042 0.00001 0.00000 0.00062 0.00062 3.14104 D94 -0.00078 -0.00001 0.00000 -0.00036 -0.00036 -0.00114 D95 -0.00370 0.00003 0.00000 0.00133 0.00133 -0.00237 D96 3.13828 0.00001 0.00000 0.00035 0.00035 3.13863 D97 3.13974 -0.00001 0.00000 -0.00044 -0.00044 3.13930 D98 -0.00224 0.00001 0.00000 0.00055 0.00055 -0.00170 D99 -0.00081 -0.00001 0.00000 -0.00046 -0.00046 -0.00127 D100 3.14039 0.00001 0.00000 0.00052 0.00052 3.14092 D101 -3.13976 -0.00001 0.00000 -0.00068 -0.00068 -3.14044 D102 0.00718 -0.00002 0.00000 -0.00112 -0.00112 0.00606 D103 0.00110 0.00000 0.00000 0.00026 0.00026 0.00137 D104 -3.13514 -0.00000 0.00000 -0.00017 -0.00017 -3.13531 D105 3.14024 0.00002 0.00000 0.00082 0.00082 3.14106 D106 0.00098 -0.00001 0.00000 -0.00017 -0.00017 0.00080 D107 -0.00064 -0.00000 0.00000 -0.00011 -0.00011 -0.00074 D108 -3.13990 -0.00002 0.00000 -0.00110 -0.00110 -3.14100 D109 -0.00087 -0.00000 0.00000 -0.00023 -0.00023 -0.00110 D110 -3.14016 -0.00000 0.00000 -0.00014 -0.00014 -3.14030 D111 3.13543 0.00001 0.00000 0.00021 0.00021 3.13564 D112 -0.00386 0.00001 0.00000 0.00030 0.00030 -0.00356 D113 -0.00005 -0.00000 0.00000 -0.00008 -0.00008 -0.00014 D114 -3.14095 -0.00001 0.00000 -0.00036 -0.00036 -3.14131 D115 3.13916 0.00002 0.00000 0.00094 0.00094 3.14010 D116 -0.00174 0.00001 0.00000 0.00066 0.00066 -0.00108 D117 0.00016 0.00000 0.00000 0.00004 0.00004 0.00020 D118 -3.14064 0.00001 0.00000 0.00035 0.00035 -3.14029 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00026 0.00026 -0.00107 D121 0.00030 0.00000 0.00000 0.00012 0.00012 0.00042 D122 3.14110 -0.00000 0.00000 -0.00019 -0.00019 3.14090 D123 3.14121 0.00001 0.00000 0.00039 0.00039 -3.14159 D124 -0.00118 0.00000 0.00000 0.00008 0.00008 -0.00110 Item Value Threshold Converged? Maximum Force 0.001787 0.000002 NO RMS Force 0.000311 0.000001 NO Maximum Displacement 0.194714 0.000006 NO RMS Displacement 0.039474 0.000004 NO Predicted change in Energy=-7.452529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756969 -1.468165 2.609103 2 9 0 -3.562053 -1.065644 1.722046 3 9 0 -6.941533 -1.020934 -1.526066 4 8 0 -0.807946 0.376590 -1.196481 5 7 0 -2.233766 2.008245 0.847961 6 7 0 1.590864 -1.028960 0.213944 7 7 0 -1.988932 2.790010 -0.238867 8 7 0 -3.890740 3.449392 0.807540 9 7 0 8.761137 0.632785 -1.750376 10 6 0 -1.523585 -0.153013 -0.103248 11 6 0 -0.849483 -1.509853 0.267381 12 6 0 -1.423279 0.832323 1.084115 13 6 0 -2.985967 -0.396239 -0.480367 14 6 0 -0.768483 -2.427989 -0.947477 15 6 0 0.510009 -1.319140 0.874209 16 6 0 -3.939018 -0.838757 0.436270 17 6 0 -3.437334 -0.175965 -1.783705 18 6 0 2.682133 -0.900130 1.044435 19 6 0 -5.269703 -1.055535 0.120249 20 6 0 -4.761680 -0.381448 -2.154675 21 6 0 -3.374307 2.408996 1.442083 22 6 0 2.413352 -1.100788 2.379414 23 6 0 -5.658185 -0.818679 -1.190858 24 6 0 3.986307 -0.574475 0.464114 25 6 0 -3.013242 3.634863 -0.208224 26 6 0 5.144116 -0.495251 1.253986 27 6 0 4.094748 -0.333678 -0.914745 28 6 0 6.369608 -0.185147 0.691946 29 6 0 5.316295 -0.023277 -1.487730 30 6 0 6.467114 0.054313 -0.688548 31 6 0 7.726789 0.372344 -1.272015 32 1 0 -1.492657 -1.967458 1.028439 33 1 0 -0.378704 1.138524 1.194154 34 1 0 -1.759291 0.383647 2.019924 35 1 0 -0.117135 -1.990584 -1.705165 36 1 0 -1.758876 -2.580834 -1.384070 37 1 0 -0.363466 -3.401893 -0.663952 38 1 0 -1.050532 1.317290 -1.266336 39 1 0 -2.712214 0.162275 -2.516363 40 1 0 -5.974344 -1.394246 0.869404 41 1 0 -5.101894 -0.207726 -3.168908 42 1 0 -3.771827 1.920382 2.321349 43 1 0 3.090458 -1.059224 3.220851 44 1 0 -3.117295 4.416751 -0.947407 45 1 0 5.088579 -0.682794 2.322196 46 1 0 3.200205 -0.394320 -1.524941 47 1 0 7.259083 -0.127441 1.310569 48 1 0 5.391300 0.161679 -2.554377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427509 0.000000 3 F 8.750233 4.687550 0.000000 4 O 4.509384 4.264146 6.299412 0.000000 5 N 4.912387 3.460804 6.080707 2.979094 0.000000 6 N 2.573920 5.369195 8.708013 3.117557 4.924874 7 N 5.812311 4.602820 6.380316 2.852428 1.360991 8 N 7.002085 4.618431 5.893800 4.791850 2.196384 9 N 9.353382 12.915238 15.791103 9.588524 11.381175 10 C 3.779867 2.884431 5.668497 1.409885 2.465805 11 C 2.840086 3.109888 6.369346 2.388155 3.824961 12 C 3.517288 2.929776 6.379556 2.405710 1.447568 13 C 4.970253 2.372888 4.138869 2.419475 2.848123 14 C 3.987170 4.097117 6.357761 2.815888 5.005080 15 C 1.758708 4.167106 7.834266 2.983331 4.312828 16 C 5.212452 1.358970 3.591524 3.734509 3.344069 17 C 6.209567 3.619029 3.613829 2.750242 3.625606 18 C 2.545016 6.283025 9.961778 4.339628 5.715183 19 C 6.533408 2.341351 2.346608 4.867446 4.374154 20 C 7.370890 4.115361 2.357086 4.138208 4.595302 21 C 5.784614 3.490953 5.770566 4.204629 1.347003 22 C 1.712112 6.011558 10.137704 5.034525 5.797167 23 C 7.484366 3.597189 1.341736 4.995349 4.886198 24 C 3.978477 7.668205 11.116557 5.162070 6.745895 25 C 6.942098 5.110959 6.232546 4.056640 2.090214 26 C 4.693609 8.737379 12.412411 6.495532 7.801634 27 C 4.984510 8.131115 11.074545 4.961882 6.974370 28 C 6.068224 10.023685 13.520525 7.443050 8.879942 29 C 6.297554 9.498118 12.298420 6.144188 8.160022 30 C 6.767437 10.375425 13.477738 7.299888 9.048980 31 C 8.187121 11.767334 14.736535 8.535071 10.314220 32 H 2.794388 2.361516 6.091934 3.303583 4.048214 33 H 3.175951 3.907778 7.425199 2.545570 2.077864 34 H 3.179293 2.332193 6.434480 3.354156 2.058627 35 H 4.432819 4.946589 6.895267 2.517835 5.195115 36 H 4.849014 3.898103 5.414184 3.112204 5.125147 37 H 3.963277 4.624068 7.048629 3.841626 5.920600 38 H 5.103415 4.573460 6.343394 0.973984 2.519467 39 H 6.400310 4.493787 4.501979 2.326855 3.867194 40 H 6.952883 2.579559 2.610190 5.839127 5.056612 41 H 8.324686 5.198900 2.597019 4.761290 5.410354 42 H 5.663484 3.052789 5.788003 4.852114 2.131718 43 H 2.446761 6.819264 11.098448 6.063987 6.586907 44 H 7.892460 6.113954 6.672935 4.660260 3.131273 45 H 4.411572 8.679872 12.635152 6.947833 7.939257 46 H 4.920657 7.531383 10.161078 4.094810 6.397736 47 H 6.764704 10.869522 14.508698 8.462641 9.741116 48 H 7.127057 9.997832 12.432006 6.349860 8.551453 6 7 8 9 10 6 N 0.000000 7 N 5.253999 0.000000 8 N 7.103237 2.268618 0.000000 9 N 7.617924 11.068074 13.211593 0.000000 10 C 3.250798 2.982671 4.405710 10.445382 0.000000 11 C 2.487851 4.476991 5.842528 10.051181 1.559742 12 C 3.647824 2.429565 3.607480 10.573385 1.546214 13 C 4.672235 3.347325 4.155261 11.860281 1.529686 14 C 2.978707 5.405473 6.882746 10.041247 2.541342 15 C 1.299385 4.936473 6.489217 8.875786 2.539839 16 C 5.537617 4.174518 4.304463 12.970767 2.568198 17 C 5.477314 3.644366 4.479213 12.225296 2.546939 18 C 1.377382 6.089569 7.885247 6.864043 4.423056 19 C 6.861257 5.067607 4.761122 14.255319 3.859779 20 C 6.810612 4.627807 4.920223 13.566823 3.840025 21 C 6.162856 2.211342 1.323545 12.673426 3.518112 22 C 2.317522 6.432248 7.931993 7.768836 4.749881 23 C 7.386907 5.233769 5.033278 14.502987 4.326768 24 C 2.450978 6.893288 8.851967 5.400041 5.555037 25 C 6.567135 1.328129 1.355056 12.248539 4.071622 26 C 3.740606 7.993868 9.868543 4.835442 6.813035 27 C 2.833160 6.872074 9.002550 4.838131 5.679510 28 C 4.876157 8.920940 10.885678 3.514735 7.933213 29 C 4.217337 7.927205 10.104316 3.516580 6.979798 30 C 5.076002 8.898931 11.002272 2.593193 8.014789 31 C 6.466940 10.065175 12.196711 1.168988 9.338707 32 H 3.324496 4.948319 5.928058 10.937246 2.138664 33 H 3.088365 2.715472 4.221845 9.615754 2.159183 34 H 4.059625 3.308392 3.925780 11.178400 2.202593 35 H 2.743166 5.339264 7.081464 9.257852 2.814411 36 H 4.022775 5.496397 6.761037 11.006007 2.755029 37 H 3.197017 6.415801 7.845194 10.035802 3.495067 38 H 3.830547 2.026127 4.112615 9.847420 1.933480 39 H 5.233555 3.551776 4.821036 11.508514 2.708389 40 H 7.602330 5.883857 5.273146 15.103194 4.721860 41 H 7.543946 5.221312 5.536565 13.960742 4.712278 42 H 6.472884 3.238777 2.154908 13.240545 3.902849 43 H 3.360236 7.251652 8.653833 7.728686 5.758493 44 H 7.291863 2.102740 2.147985 12.492409 4.912764 45 H 4.098606 8.289184 9.999866 5.639528 7.062872 46 H 2.452850 6.222627 8.396195 5.659481 4.938991 47 H 5.843289 9.820287 11.720295 3.493350 8.895773 48 H 4.850211 8.169305 10.405182 3.496306 7.343208 11 12 13 14 15 11 C 0.000000 12 C 2.545993 0.000000 13 C 2.522663 2.529617 0.000000 14 C 1.524931 3.896890 3.043590 0.000000 15 C 1.500943 2.900078 3.861149 2.486489 0.000000 16 C 3.166090 3.088876 1.394400 3.806929 4.496266 17 C 3.561346 3.646567 1.396762 3.590773 4.894167 18 C 3.667136 4.456161 5.891204 4.267179 2.218709 19 C 4.445941 4.391813 2.451705 4.825417 5.834639 20 C 4.737609 4.807070 2.440632 4.646642 6.151756 21 C 4.807498 2.533881 3.422859 5.991389 5.413815 22 C 3.908211 4.487143 6.150397 4.791006 2.436398 23 C 5.072258 5.082887 2.797142 5.153474 6.523924 24 C 4.929351 5.623797 7.038211 5.294916 3.578736 25 C 5.601442 3.471650 4.040370 6.507197 6.174716 26 C 6.158411 6.702386 8.313605 6.598541 4.722073 27 C 5.217876 5.983613 7.094302 5.295113 4.125754 28 C 7.351896 7.868807 9.431101 7.659660 5.971103 29 C 6.580816 7.264178 8.371466 6.564985 5.509846 30 C 7.542745 8.124404 9.466102 7.653936 6.309967 31 C 8.914306 9.459740 10.769428 8.950801 7.716820 32 H 1.096487 2.801194 2.641061 2.154242 2.110633 33 H 2.845073 1.094077 3.457938 4.178340 2.632925 34 H 2.735781 1.090850 2.892129 4.206241 3.059717 35 H 2.158326 4.177906 3.503179 1.090719 2.738123 36 H 2.168245 4.225423 2.663623 1.093094 3.440863 37 H 2.164119 4.701864 3.993141 1.092206 2.732537 38 H 3.222646 2.428735 2.701821 3.769395 3.737377 39 H 3.743662 3.882493 2.128887 3.598467 4.906454 40 H 5.161395 5.071085 3.427578 5.609872 6.484789 41 H 5.620197 5.718577 3.426506 5.351895 7.005391 42 H 4.952312 2.868850 3.719398 6.213987 5.560831 43 H 4.944612 5.340170 7.145733 5.842936 3.497571 44 H 6.460906 4.454761 4.837380 7.236531 7.026810 45 H 6.337734 6.799464 8.551887 6.931207 4.844059 46 H 4.566925 5.448709 6.273744 4.496639 3.721340 47 H 8.291450 8.738182 10.403881 8.650613 6.867354 48 H 7.050086 7.754152 8.648202 6.872513 6.146140 16 17 18 19 20 16 C 0.000000 17 C 2.370500 0.000000 18 C 6.649307 6.780167 0.000000 19 C 1.384768 2.785006 8.006870 0.000000 20 C 2.756610 1.390588 8.118724 2.426471 0.000000 21 C 3.446514 4.134212 6.912952 4.164463 4.758997 22 C 6.648089 7.239986 1.376472 8.008446 8.518010 23 C 2.367168 2.386782 8.635049 1.387812 1.387024 24 C 7.929780 7.766720 1.464136 9.274879 9.133597 25 C 4.613644 4.145408 7.387328 5.215299 4.793377 26 C 9.126335 9.108830 2.503837 10.490324 10.476483 27 C 8.162215 7.583681 2.480874 9.449086 8.942931 28 C 10.332491 10.114596 3.772655 11.685802 11.491186 29 C 9.488288 8.759962 3.757597 10.757067 10.106368 30 C 10.504779 9.967472 4.270863 11.816886 11.332486 31 C 11.852260 11.189286 5.695058 13.148614 12.542295 32 H 2.758499 3.859970 4.309097 3.990299 4.830544 33 H 4.142447 4.466626 3.680659 5.467086 5.721490 34 H 2.958622 4.194829 4.725030 4.242994 5.198748 35 H 4.529817 3.784538 4.072505 5.545756 4.935906 36 H 3.331890 2.959784 5.333382 4.112836 3.801047 37 H 4.534835 4.594466 4.295705 5.494682 5.539822 38 H 3.986322 2.862570 4.918273 5.035307 4.177017 39 H 3.350396 1.084893 6.550341 3.869823 2.150991 40 H 2.153769 3.867766 8.672334 1.082810 3.411945 41 H 3.840285 2.165770 8.878219 3.400808 1.083787 42 H 3.345792 4.621475 7.158170 3.993064 5.129622 43 H 7.564129 8.272714 2.220096 8.916616 9.540007 44 H 5.496377 4.679194 8.116035 5.976510 5.213848 45 H 9.223804 9.476628 2.733293 10.596296 10.824083 46 H 7.417034 6.646169 2.669445 8.653508 7.986761 47 H 11.254681 11.135089 4.649338 12.619377 12.512840 48 H 9.848842 8.868637 4.628010 11.058581 10.175350 21 22 23 24 25 21 C 0.000000 22 C 6.833314 0.000000 23 C 4.750407 8.830410 0.000000 24 C 8.002260 2.533686 9.788503 0.000000 25 C 2.087254 7.653117 5.272128 8.195380 0.000000 26 C 9.001864 3.015018 11.080233 1.403814 9.259503 27 C 8.298415 3.777173 9.768888 1.403922 8.171415 28 C 10.111190 4.397489 12.190739 2.425615 10.170579 29 C 9.488220 4.954080 11.007271 2.425362 9.186965 30 C 10.341068 5.213409 12.167058 2.806850 10.145354 31 C 11.608128 6.613295 13.438105 4.231054 11.274926 32 H 4.781743 4.222932 4.857633 5.681365 5.935278 33 H 3.263312 3.770271 6.114887 4.745593 3.890908 34 H 2.654094 4.443392 5.191925 6.029132 4.136115 35 H 6.314321 4.886603 5.686924 4.852770 6.501841 36 H 5.957782 5.810494 4.283355 6.359905 6.449104 37 H 6.875099 4.718886 5.914784 5.309176 7.532924 38 H 3.731928 5.580062 5.079225 5.651813 3.216050 39 H 4.599502 7.199680 3.376089 7.368598 4.180549 40 H 4.642500 8.527584 2.162386 10.002542 5.934757 41 H 5.576113 9.384049 2.143689 9.794323 5.281441 42 H 1.081607 6.883842 4.836983 8.358366 3.148592 43 H 7.548891 1.080840 9.801010 2.938898 8.429008 44 H 3.131581 8.491115 5.824527 8.795788 1.081003 45 H 9.052856 2.708289 11.307208 2.163147 9.522851 46 H 7.738606 4.045025 8.874839 2.146335 7.521635 47 H 10.932510 5.056772 13.175384 3.409895 11.044561 48 H 9.892320 5.899517 11.176377 3.409871 9.391687 26 27 28 29 30 26 C 0.000000 27 C 2.414679 0.000000 28 C 1.383432 2.788998 0.000000 29 C 2.787366 1.384499 2.426243 0.000000 30 C 2.413665 2.414503 1.404497 1.403245 0.000000 31 C 3.715320 3.717235 2.451506 2.452250 1.424205 32 H 6.801839 6.137124 8.068771 7.514836 8.390087 33 H 5.759717 5.160098 6.895219 6.401195 7.182292 34 H 7.001153 6.587610 8.256273 7.907789 8.667065 35 H 6.218791 4.594569 7.147278 5.782710 6.969036 36 H 7.678560 6.287677 8.724759 7.523954 8.665718 37 H 6.516173 5.417796 7.584207 6.659830 7.655246 38 H 6.928996 5.415092 7.819890 6.510194 7.644865 39 H 8.738981 7.010412 9.638125 8.096263 9.360162 40 H 11.161373 10.280788 12.404296 11.615255 12.622021 41 H 11.163574 9.469707 12.103804 10.554575 11.834814 42 H 9.298848 8.799778 10.485081 10.043946 10.834095 43 H 2.898988 4.317195 4.232280 5.310204 5.284427 44 H 9.860263 8.636041 10.670814 9.546268 10.533697 45 H 1.085970 3.404023 2.132230 3.873287 3.392383 46 H 3.392847 1.084538 3.873430 2.148696 3.401988 47 H 2.147457 3.873960 1.084983 3.408188 2.157942 48 H 3.872504 2.148213 3.408224 1.085160 2.156438 31 32 33 34 35 31 C 0.000000 32 H 9.785957 0.000000 33 H 8.506941 3.303858 0.000000 34 H 10.041051 2.565508 1.777007 0.000000 35 H 8.203548 3.060259 4.273850 4.712742 0.000000 36 H 9.935374 2.503458 4.731357 4.513903 1.773925 37 H 8.948008 2.489350 4.905933 4.845805 1.771044 38 H 8.828042 4.031258 2.556819 3.489059 3.464944 39 H 10.515005 4.311462 4.490687 4.640578 3.468037 40 H 13.979541 4.520994 6.150737 4.717125 6.425801 41 H 12.981133 5.808698 6.569416 6.200540 5.492627 42 H 12.146064 4.688447 3.659939 2.550042 6.698152 43 H 6.612926 5.161056 4.579595 5.200401 5.951615 44 H 11.578288 6.877612 4.778382 5.187982 7.115413 45 H 4.581684 6.829116 5.872041 6.937001 6.710396 46 H 4.598011 5.569333 4.748861 6.145559 3.685823 47 H 2.671755 8.947525 7.742868 9.060654 8.183798 48 H 2.672703 8.047277 6.949724 8.491434 5.974635 36 37 38 39 40 36 H 0.000000 37 H 1.771970 0.000000 38 H 3.963708 4.806831 0.000000 39 H 3.116984 4.653100 2.378616 0.000000 40 H 4.925069 6.153355 6.013130 4.952541 0.000000 41 H 4.471360 6.239408 4.728530 2.504653 4.298483 42 H 6.167905 6.989675 4.543198 5.255204 4.236270 43 H 6.858326 5.701700 6.552135 8.250981 9.370815 44 H 7.141580 8.294282 3.738967 4.552612 6.725416 45 H 8.014150 6.784937 7.386920 9.218360 11.180565 46 H 5.421547 4.741999 4.589690 6.020749 9.534416 47 H 9.726448 8.527838 8.819149 10.684386 13.301240 48 H 7.747000 7.027808 6.670209 8.103604 11.971677 41 42 43 44 45 41 H 0.000000 42 H 6.036625 0.000000 43 H 10.424429 7.535126 0.000000 44 H 5.500863 4.164737 9.268057 0.000000 45 H 11.585493 9.234897 2.223008 10.199609 0.000000 46 H 8.465359 8.292227 4.793400 7.961831 4.295304 47 H 13.147848 11.264822 4.679191 11.550642 2.458230 48 H 10.517663 10.527518 6.335435 9.648014 4.958401 46 47 48 46 H 0.000000 47 H 4.958410 0.000000 48 H 2.483902 4.302326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902133 0.0609645 0.0595795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7651513990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.005206 -0.003981 -0.006013 Rot= 1.000000 0.000445 0.000089 -0.000277 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2714 1891. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3296 552. Error on total polarization charges = 0.00579 SCF Done: E(RM06L) = -1795.28135885 A.U. after 11 cycles NFock= 11 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 0.000028157 0.000026333 -0.000213936 2 9 -0.000112105 0.000413214 -0.000185274 3 9 -0.000442810 -0.000094644 -0.000109553 4 8 0.000371343 -0.000555066 0.000184304 5 7 -0.000177513 0.000403010 -0.000253995 6 7 0.000381058 0.000104879 -0.000276414 7 7 0.000177365 -0.000204669 -0.000316511 8 7 -0.000700648 0.000587389 0.000221288 9 7 0.000077596 0.000035886 -0.000037327 10 6 -0.000149825 -0.000441390 0.000047532 11 6 -0.000107495 0.000280684 0.000014238 12 6 0.000416831 -0.000287190 -0.000346875 13 6 -0.000030412 0.000202670 -0.000071956 14 6 0.000095565 0.000176864 0.000073421 15 6 -0.000201444 0.000118532 0.000381318 16 6 0.000147464 -0.000068047 0.000506525 17 6 0.000149575 0.000297593 0.000317174 18 6 -0.000121294 -0.000078243 -0.000174681 19 6 -0.000226872 -0.000044242 -0.000125290 20 6 -0.000304047 -0.000008400 -0.000069470 21 6 0.000315658 -0.000069234 -0.000774439 22 6 -0.000085334 -0.000062679 0.000107945 23 6 0.000699240 0.000166358 0.000200523 24 6 -0.000155312 -0.000010663 -0.000180848 25 6 -0.000013637 -0.000696150 0.000894914 26 6 -0.000080954 -0.000001430 0.000029125 27 6 -0.000127091 -0.000128307 0.000470244 28 6 0.000144917 0.000042746 -0.000132193 29 6 0.000166598 0.000055599 -0.000146086 30 6 -0.000034012 -0.000010069 0.000112200 31 6 -0.000026635 -0.000025423 0.000013363 32 1 0.000195626 0.000022871 -0.000236359 33 1 -0.000021966 0.000024896 0.000045012 34 1 -0.000285162 -0.000267336 0.000112739 35 1 0.000038135 -0.000015763 -0.000184177 36 1 0.000068804 -0.000022660 0.000014614 37 1 0.000063220 0.000000470 -0.000037200 38 1 0.000183622 0.000181329 0.000196846 39 1 -0.000208021 -0.000209060 -0.000161968 40 1 0.000028679 -0.000024024 -0.000022243 41 1 0.000062332 0.000008767 0.000030294 42 1 -0.000056119 0.000211137 0.000011335 43 1 -0.000080485 0.000013808 0.000009977 44 1 -0.000013150 -0.000076688 0.000107393 45 1 0.000022501 0.000022409 -0.000039561 46 1 -0.000021914 0.000015624 -0.000057599 47 1 -0.000034013 -0.000005051 -0.000019707 48 1 -0.000016015 -0.000006640 0.000071339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894914 RMS 0.000233161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013099 RMS 0.000210659 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.89D-06 DEPred=-7.45D-05 R= 7.91D-02 Trust test= 7.91D-02 RLast= 1.33D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00227 0.00261 0.00438 0.00568 0.00760 Eigenvalues --- 0.01079 0.01229 0.01254 0.01396 0.01633 Eigenvalues --- 0.01674 0.01702 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02187 Eigenvalues --- 0.02201 0.02209 0.02215 0.02230 0.02236 Eigenvalues --- 0.02255 0.02258 0.02270 0.02325 0.02343 Eigenvalues --- 0.02448 0.02495 0.02520 0.03838 0.04447 Eigenvalues --- 0.04862 0.04932 0.05397 0.05631 0.05703 Eigenvalues --- 0.05777 0.06402 0.07029 0.09277 0.12576 Eigenvalues --- 0.14692 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16788 Eigenvalues --- 0.16859 0.17752 0.18261 0.21863 0.21992 Eigenvalues --- 0.22357 0.22486 0.23268 0.23621 0.23842 Eigenvalues --- 0.23860 0.24030 0.24573 0.24661 0.24724 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26301 0.27415 0.28782 0.29103 Eigenvalues --- 0.29460 0.29911 0.32378 0.33352 0.33982 Eigenvalues --- 0.34320 0.34446 0.34547 0.34717 0.34806 Eigenvalues --- 0.35209 0.35362 0.35377 0.35394 0.35428 Eigenvalues --- 0.35548 0.35662 0.35767 0.35896 0.35910 Eigenvalues --- 0.36491 0.38551 0.41392 0.41621 0.42235 Eigenvalues --- 0.42786 0.43047 0.44004 0.45001 0.45139 Eigenvalues --- 0.46654 0.46698 0.46827 0.47051 0.47182 Eigenvalues --- 0.47587 0.48003 0.48392 0.48582 0.50593 Eigenvalues --- 0.52570 0.52676 0.54336 0.55692 0.57577 Eigenvalues --- 0.60236 0.64342 1.22114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.02853192D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38842 0.61158 Iteration 1 RMS(Cart)= 0.02926124 RMS(Int)= 0.00020146 Iteration 2 RMS(Cart)= 0.00036593 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32348 -0.00024 0.00088 -0.00179 -0.00091 3.32256 R2 3.23542 -0.00017 0.00094 -0.00174 -0.00080 3.23462 R3 2.56808 -0.00027 0.00077 -0.00147 -0.00070 2.56738 R4 2.53551 0.00047 -0.00137 0.00258 0.00120 2.53671 R5 2.66430 -0.00015 -0.00167 0.00240 0.00073 2.66502 R6 1.84056 0.00011 0.00003 0.00007 0.00010 1.84066 R7 2.57190 -0.00041 -0.00089 0.00097 0.00008 2.57198 R8 2.73551 0.00042 -0.00042 0.00124 0.00082 2.73633 R9 2.54547 0.00010 0.00125 -0.00184 -0.00058 2.54488 R10 2.45548 0.00028 -0.00111 0.00196 0.00084 2.45633 R11 2.60287 -0.00015 -0.00108 0.00151 0.00043 2.60330 R12 2.50980 0.00017 0.00050 -0.00063 -0.00012 2.50968 R13 2.50114 -0.00019 -0.00185 0.00269 0.00084 2.50198 R14 2.56069 -0.00022 -0.00098 0.00129 0.00031 2.56099 R15 2.20907 0.00009 -0.00028 0.00047 0.00019 2.20926 R16 2.94748 -0.00050 -0.00069 0.00005 -0.00064 2.94685 R17 2.92192 -0.00051 -0.00055 -0.00014 -0.00069 2.92123 R18 2.89069 0.00005 -0.00004 0.00015 0.00011 2.89080 R19 2.88170 0.00003 -0.00023 0.00041 0.00018 2.88188 R20 2.83637 -0.00017 -0.00061 0.00067 0.00006 2.83643 R21 2.07206 -0.00029 0.00058 -0.00135 -0.00078 2.07128 R22 2.06751 -0.00001 0.00023 -0.00038 -0.00014 2.06736 R23 2.06141 0.00029 0.00050 -0.00031 0.00019 2.06159 R24 2.63503 0.00013 -0.00020 0.00047 0.00027 2.63531 R25 2.63950 -0.00000 -0.00041 0.00064 0.00024 2.63973 R26 2.06116 0.00014 -0.00005 0.00031 0.00025 2.06141 R27 2.06565 -0.00007 0.00010 -0.00026 -0.00016 2.06549 R28 2.06397 0.00002 0.00012 -0.00016 -0.00004 2.06393 R29 2.61683 0.00007 -0.00002 0.00012 0.00010 2.61693 R30 2.62783 0.00013 -0.00012 0.00033 0.00021 2.62804 R31 2.05015 -0.00010 0.00012 -0.00033 -0.00021 2.04994 R32 2.60116 0.00012 0.00017 -0.00013 0.00004 2.60119 R33 2.76682 -0.00011 -0.00021 0.00016 -0.00005 2.76677 R34 2.62258 -0.00016 0.00002 -0.00022 -0.00020 2.62238 R35 2.04621 -0.00002 -0.00004 0.00003 -0.00001 2.04620 R36 2.62110 -0.00012 -0.00005 -0.00007 -0.00012 2.62097 R37 2.04806 -0.00005 -0.00005 -0.00000 -0.00005 2.04801 R38 2.04394 -0.00007 0.00023 -0.00047 -0.00023 2.04371 R39 2.04249 -0.00004 -0.00004 0.00001 -0.00004 2.04245 R40 2.65282 0.00004 -0.00071 0.00115 0.00044 2.65327 R41 2.65303 -0.00030 -0.00091 0.00104 0.00013 2.65315 R42 2.04280 -0.00012 -0.00014 0.00002 -0.00011 2.04269 R43 2.61431 0.00014 0.00023 -0.00019 0.00004 2.61435 R44 2.05219 -0.00004 0.00045 -0.00077 -0.00032 2.05187 R45 2.61632 0.00018 0.00032 -0.00029 0.00003 2.61635 R46 2.04948 0.00005 0.00034 -0.00044 -0.00011 2.04937 R47 2.65411 -0.00012 -0.00064 0.00086 0.00022 2.65433 R48 2.05032 -0.00004 0.00017 -0.00032 -0.00015 2.05017 R49 2.65175 -0.00003 -0.00043 0.00063 0.00020 2.65195 R50 2.05066 -0.00007 0.00012 -0.00029 -0.00018 2.05048 R51 2.69136 0.00006 0.00092 -0.00135 -0.00043 2.69093 A1 1.55613 -0.00001 -0.00102 0.00152 0.00050 1.55662 A2 1.86710 -0.00005 -0.00041 0.00047 0.00007 1.86717 A3 2.08998 0.00030 -0.00038 0.00121 0.00083 2.09081 A4 1.91097 -0.00007 -0.00054 0.00060 0.00006 1.91103 A5 2.27026 -0.00023 0.00058 -0.00145 -0.00087 2.26939 A6 1.95362 -0.00022 0.00046 -0.00115 -0.00069 1.95293 A7 1.78056 -0.00045 -0.00171 0.00163 -0.00009 1.78047 A8 1.78677 -0.00082 -0.00229 0.00161 -0.00067 1.78610 A9 1.86675 -0.00077 -0.00164 0.00002 -0.00162 1.86513 A10 1.89984 0.00032 -0.00068 0.00140 0.00073 1.90057 A11 1.93245 0.00053 0.00130 0.00106 0.00236 1.93480 A12 1.92181 0.00025 0.00051 -0.00094 -0.00043 1.92138 A13 1.91074 0.00069 0.00043 0.00208 0.00251 1.91325 A14 1.93121 -0.00101 0.00002 -0.00351 -0.00348 1.92773 A15 1.93629 0.00008 -0.00119 0.00192 0.00073 1.93702 A16 1.95735 -0.00019 -0.00137 0.00101 -0.00035 1.95700 A17 1.84883 0.00009 0.00074 -0.00020 0.00054 1.84937 A18 1.92888 0.00002 -0.00077 0.00079 0.00002 1.92890 A19 1.91011 0.00002 0.00228 -0.00273 -0.00045 1.90966 A20 1.87938 -0.00000 0.00054 -0.00106 -0.00052 1.87885 A21 1.93486 -0.00014 0.00004 -0.00060 -0.00056 1.93430 A22 1.90035 0.00017 0.00131 -0.00045 0.00086 1.90121 A23 1.87718 -0.00005 -0.00008 -0.00125 -0.00134 1.87584 A24 1.89391 0.00010 -0.00150 0.00346 0.00197 1.89588 A25 1.95701 -0.00012 -0.00015 -0.00120 -0.00136 1.95565 A26 1.89961 0.00005 0.00046 0.00001 0.00047 1.90008 A27 2.14338 -0.00066 0.00068 -0.00252 -0.00185 2.14153 A28 2.11052 0.00070 -0.00055 0.00234 0.00179 2.11231 A29 2.02927 -0.00004 -0.00013 0.00016 0.00003 2.02930 A30 1.92164 0.00016 -0.00187 0.00344 0.00157 1.92321 A31 1.93292 0.00001 0.00013 -0.00017 -0.00003 1.93288 A32 1.92811 0.00000 0.00055 -0.00085 -0.00031 1.92780 A33 1.89619 -0.00008 0.00046 -0.00096 -0.00049 1.89570 A34 1.89280 -0.00008 0.00024 -0.00065 -0.00041 1.89239 A35 1.89124 -0.00001 0.00053 -0.00089 -0.00037 1.89087 A36 1.98600 0.00014 0.00047 -0.00040 0.00008 1.98607 A37 2.11209 -0.00021 0.00018 -0.00076 -0.00058 2.11151 A38 2.18507 0.00007 -0.00068 0.00120 0.00052 2.18559 A39 2.07757 -0.00007 0.00015 -0.00043 -0.00027 2.07729 A40 2.04468 0.00005 -0.00015 0.00032 0.00016 2.04484 A41 2.16090 0.00002 -0.00001 0.00009 0.00007 2.16098 A42 2.13339 -0.00004 -0.00005 0.00000 -0.00005 2.13335 A43 2.05255 0.00029 -0.00134 0.00301 0.00167 2.05422 A44 2.09723 -0.00024 0.00138 -0.00302 -0.00163 2.09559 A45 2.00031 0.00008 -0.00032 0.00066 0.00034 2.00065 A46 2.08007 -0.00012 -0.00154 0.00214 0.00060 2.08067 A47 2.20281 0.00004 0.00187 -0.00281 -0.00094 2.20187 A48 2.04640 -0.00005 0.00049 -0.00089 -0.00041 2.04599 A49 2.11345 0.00002 0.00017 -0.00023 -0.00006 2.11340 A50 2.12333 0.00003 -0.00066 0.00112 0.00046 2.12379 A51 2.06777 0.00001 0.00064 -0.00098 -0.00035 2.06742 A52 2.12342 -0.00006 0.00040 -0.00079 -0.00039 2.12303 A53 2.09199 0.00005 -0.00103 0.00177 0.00074 2.09273 A54 1.93134 0.00055 0.00177 -0.00146 0.00031 1.93165 A55 2.13572 -0.00009 -0.00055 0.00083 0.00028 2.13600 A56 2.21610 -0.00046 -0.00122 0.00061 -0.00061 2.21548 A57 1.92869 0.00001 0.00040 -0.00063 -0.00023 1.92846 A58 2.10585 -0.00007 0.00021 -0.00054 -0.00033 2.10552 A59 2.24862 0.00006 -0.00061 0.00118 0.00056 2.24918 A60 2.06922 -0.00007 0.00035 -0.00068 -0.00033 2.06889 A61 2.08534 -0.00003 0.00058 -0.00096 -0.00037 2.08497 A62 2.12863 0.00010 -0.00093 0.00163 0.00070 2.12933 A63 2.12256 0.00015 0.00160 -0.00213 -0.00053 2.12203 A64 2.09005 -0.00009 -0.00139 0.00196 0.00057 2.09062 A65 2.07057 -0.00006 -0.00021 0.00017 -0.00004 2.07054 A66 2.01492 0.00078 0.00272 -0.00236 0.00036 2.01527 A67 2.11597 -0.00036 -0.00106 0.00082 -0.00024 2.11573 A68 2.15226 -0.00042 -0.00166 0.00154 -0.00012 2.15214 A69 2.11141 0.00003 0.00018 -0.00019 -0.00001 2.11139 A70 2.09617 0.00001 -0.00066 0.00106 0.00040 2.09657 A71 2.07560 -0.00004 0.00048 -0.00087 -0.00039 2.07521 A72 2.10956 0.00007 -0.00051 0.00094 0.00042 2.10998 A73 2.07064 0.00000 -0.00155 0.00246 0.00091 2.07155 A74 2.10299 -0.00007 0.00206 -0.00339 -0.00133 2.10165 A75 2.09328 0.00000 0.00076 -0.00116 -0.00040 2.09289 A76 2.10191 -0.00000 0.00077 -0.00122 -0.00044 2.10147 A77 2.08799 0.00000 -0.00153 0.00237 0.00084 2.08883 A78 2.09472 0.00001 0.00140 -0.00216 -0.00076 2.09397 A79 2.10133 -0.00002 0.00021 -0.00036 -0.00016 2.10117 A80 2.08713 0.00001 -0.00161 0.00252 0.00091 2.08805 A81 2.08682 -0.00005 -0.00162 0.00240 0.00078 2.08761 A82 2.09688 0.00004 0.00057 -0.00081 -0.00024 2.09665 A83 2.09948 0.00002 0.00104 -0.00159 -0.00054 2.09893 A84 3.14099 0.00001 -0.00008 0.00045 0.00036 3.14135 A85 3.14219 -0.00002 -0.00032 -0.00020 -0.00052 3.14167 D1 0.00683 0.00002 0.00030 0.00014 0.00045 0.00727 D2 -3.12707 0.00001 0.00335 -0.00495 -0.00159 -3.12866 D3 -0.00638 -0.00002 -0.00042 -0.00005 -0.00047 -0.00685 D4 -3.14068 -0.00003 -0.00031 -0.00038 -0.00069 -3.14137 D5 -2.86358 0.00039 0.00983 -0.00753 0.00230 -2.86128 D6 -0.78760 0.00043 0.00916 -0.00788 0.00128 -0.78632 D7 1.33897 -0.00028 0.00957 -0.01065 -0.00107 1.33789 D8 3.00675 0.00002 -0.00003 0.00127 0.00124 3.00799 D9 0.01461 0.00009 0.00194 -0.00078 0.00117 0.01578 D10 -1.03789 -0.00006 0.00349 -0.00338 0.00010 -1.03779 D11 1.04436 0.00009 0.00250 0.00023 0.00273 1.04709 D12 3.10010 0.00022 0.00370 -0.00069 0.00301 3.10310 D13 1.91922 -0.00010 0.00091 -0.00057 0.00033 1.91955 D14 -2.28171 0.00005 -0.00008 0.00304 0.00296 -2.27875 D15 -0.22598 0.00017 0.00112 0.00212 0.00324 -0.22274 D16 -0.02125 -0.00011 -0.00221 0.00070 -0.00151 -0.02276 D17 3.12758 0.00004 -0.00245 0.00439 0.00195 3.12953 D18 -2.99308 -0.00011 0.00017 -0.00197 -0.00180 -2.99488 D19 0.15575 0.00005 -0.00007 0.00173 0.00166 0.15741 D20 -0.00519 -0.00001 -0.00009 -0.00019 -0.00028 -0.00547 D21 3.12833 0.00000 -0.00329 0.00514 0.00185 3.13019 D22 0.00010 -0.00001 -0.00025 0.00015 -0.00010 0.00001 D23 3.14101 0.00002 0.00090 -0.00077 0.00013 3.14115 D24 -0.00385 -0.00005 -0.00120 0.00070 -0.00050 -0.00435 D25 3.12830 -0.00003 -0.00110 0.00095 -0.00015 3.12816 D26 0.01740 0.00007 0.00133 -0.00023 0.00110 0.01850 D27 -3.13185 -0.00009 0.00159 -0.00414 -0.00255 -3.13440 D28 -0.00829 -0.00001 -0.00004 -0.00031 -0.00035 -0.00864 D29 -3.14022 -0.00003 -0.00015 -0.00056 -0.00072 -3.14094 D30 -0.94568 -0.00001 0.01937 -0.00715 0.01223 -0.93346 D31 1.22062 -0.00007 0.01648 -0.00393 0.01255 1.23317 D32 -3.01695 -0.00012 0.01684 -0.00479 0.01206 -3.00490 D33 -3.00737 -0.00008 0.02085 -0.00833 0.01252 -2.99485 D34 -0.84107 -0.00014 0.01795 -0.00511 0.01284 -0.82823 D35 1.20454 -0.00019 0.01832 -0.00597 0.01235 1.21689 D36 1.14893 0.00057 0.02021 -0.00471 0.01550 1.16443 D37 -2.96795 0.00051 0.01732 -0.00150 0.01582 -2.95213 D38 -0.92234 0.00045 0.01768 -0.00235 0.01533 -0.90701 D39 1.26941 0.00052 0.00999 0.00961 0.01960 1.28901 D40 -0.81671 0.00033 0.00929 0.00835 0.01764 -0.79907 D41 -2.91548 0.00027 0.00981 0.00678 0.01660 -2.89888 D42 -2.97260 -0.00009 0.00791 0.00992 0.01783 -2.95477 D43 1.22448 -0.00027 0.00721 0.00866 0.01587 1.24034 D44 -0.87430 -0.00033 0.00774 0.00709 0.01483 -0.85947 D45 -0.85791 0.00029 0.00880 0.00961 0.01841 -0.83950 D46 -2.94402 0.00010 0.00810 0.00834 0.01645 -2.92758 D47 1.24039 0.00004 0.00863 0.00678 0.01540 1.25579 D48 -3.07079 0.00024 0.01914 0.00993 0.02907 -3.04172 D49 0.06657 0.00008 0.01943 0.00356 0.02299 0.08956 D50 1.15848 0.00044 0.02010 0.00800 0.02810 1.18658 D51 -1.98734 0.00029 0.02039 0.00163 0.02202 -1.96532 D52 -0.96274 0.00032 0.01917 0.01007 0.02924 -0.93350 D53 2.17462 0.00017 0.01946 0.00370 0.02316 2.19778 D54 1.12436 -0.00014 -0.00292 0.00027 -0.00264 1.12172 D55 -0.97312 -0.00015 -0.00236 -0.00067 -0.00303 -0.97615 D56 -3.06863 -0.00014 -0.00347 0.00112 -0.00235 -3.07098 D57 -1.05807 0.00004 0.00026 -0.00300 -0.00274 -1.06081 D58 3.12763 0.00003 0.00082 -0.00394 -0.00313 3.12451 D59 1.03212 0.00004 -0.00029 -0.00215 -0.00244 1.02968 D60 -3.12493 0.00003 -0.00134 -0.00050 -0.00183 -3.12676 D61 1.06077 0.00002 -0.00079 -0.00144 -0.00222 1.05855 D62 -1.03474 0.00003 -0.00189 0.00035 -0.00154 -1.03627 D63 1.79251 -0.00002 0.00006 -0.00150 -0.00144 1.79107 D64 -1.34047 -0.00003 0.00346 -0.00719 -0.00372 -1.34419 D65 -2.32025 -0.00004 -0.00306 0.00233 -0.00073 -2.32098 D66 0.82996 -0.00005 0.00035 -0.00336 -0.00301 0.82695 D67 -0.23474 -0.00001 -0.00040 -0.00117 -0.00158 -0.23632 D68 2.91547 -0.00003 0.00300 -0.00687 -0.00386 2.91161 D69 0.00065 0.00014 0.00169 -0.00034 0.00135 0.00200 D70 3.13238 -0.00005 0.00044 -0.00313 -0.00268 3.12970 D71 -3.13690 0.00029 0.00141 0.00575 0.00715 -3.12974 D72 -0.00516 0.00009 0.00016 0.00296 0.00312 -0.00204 D73 -3.13559 0.00006 -0.00056 0.00323 0.00267 -3.13291 D74 0.01103 0.00018 0.00111 0.00378 0.00490 0.01593 D75 0.00204 -0.00009 -0.00028 -0.00275 -0.00304 -0.00100 D76 -3.13453 0.00003 0.00139 -0.00220 -0.00081 -3.13534 D77 3.13666 -0.00023 -0.00135 -0.00382 -0.00517 3.13149 D78 -0.00312 -0.00019 -0.00092 -0.00325 -0.00418 -0.00730 D79 0.00475 -0.00004 -0.00013 -0.00107 -0.00121 0.00355 D80 -3.13503 0.00001 0.00030 -0.00051 -0.00021 -3.13524 D81 0.00121 0.00004 0.00037 0.00073 0.00110 0.00231 D82 -3.14142 0.00006 0.00035 0.00117 0.00152 -3.13990 D83 3.13765 -0.00009 -0.00135 0.00018 -0.00116 3.13649 D84 -0.00498 -0.00006 -0.00137 0.00062 -0.00074 -0.00573 D85 0.00505 0.00002 0.00047 -0.00005 0.00043 0.00548 D86 3.13860 0.00003 0.00036 0.00030 0.00067 3.13926 D87 -3.13580 -0.00001 -0.00077 0.00095 0.00018 -3.13562 D88 -0.00226 0.00000 -0.00088 0.00130 0.00042 -0.00184 D89 -3.08659 -0.00005 0.00099 -0.00355 -0.00256 -3.08915 D90 0.05479 -0.00004 0.00158 -0.00417 -0.00259 0.05220 D91 0.05424 -0.00002 0.00229 -0.00459 -0.00230 0.05194 D92 -3.08757 -0.00001 0.00287 -0.00521 -0.00233 -3.08991 D93 3.14104 -0.00001 -0.00038 0.00046 0.00008 3.14112 D94 -0.00114 -0.00003 0.00022 -0.00117 -0.00095 -0.00209 D95 -0.00237 -0.00005 -0.00081 -0.00011 -0.00092 -0.00330 D96 3.13863 -0.00007 -0.00022 -0.00174 -0.00195 3.13668 D97 3.13930 0.00001 0.00027 -0.00031 -0.00004 3.13926 D98 -0.00170 0.00003 -0.00033 0.00133 0.00100 -0.00070 D99 -0.00127 -0.00001 0.00028 -0.00074 -0.00046 -0.00173 D100 3.14092 0.00000 -0.00032 0.00090 0.00058 3.14150 D101 -3.14044 0.00001 0.00042 -0.00044 -0.00002 -3.14047 D102 0.00606 -0.00000 0.00068 -0.00105 -0.00037 0.00569 D103 0.00137 -0.00000 -0.00016 0.00017 0.00001 0.00137 D104 -3.13531 -0.00001 0.00011 -0.00044 -0.00034 -3.13565 D105 3.14106 -0.00001 -0.00050 0.00054 0.00004 3.14110 D106 0.00080 -0.00000 0.00011 -0.00025 -0.00014 0.00066 D107 -0.00074 0.00000 0.00006 -0.00006 0.00001 -0.00074 D108 -3.14100 0.00001 0.00067 -0.00084 -0.00017 -3.14117 D109 -0.00110 0.00000 0.00014 -0.00015 -0.00001 -0.00111 D110 -3.14030 -0.00000 0.00009 -0.00019 -0.00010 -3.14040 D111 3.13564 0.00001 -0.00013 0.00046 0.00033 3.13597 D112 -0.00356 0.00001 -0.00018 0.00043 0.00024 -0.00332 D113 -0.00014 0.00000 0.00005 -0.00007 -0.00002 -0.00015 D114 -3.14131 0.00000 0.00022 -0.00024 -0.00002 -3.14134 D115 3.14010 -0.00001 -0.00057 0.00074 0.00017 3.14026 D116 -0.00108 -0.00000 -0.00041 0.00056 0.00016 -0.00092 D117 0.00020 -0.00000 -0.00002 0.00002 -0.00000 0.00020 D118 -3.14029 -0.00000 -0.00021 0.00022 0.00000 -3.14029 D119 3.13941 0.00000 0.00003 0.00005 0.00009 3.13950 D120 -0.00107 0.00000 -0.00016 0.00025 0.00009 -0.00098 D121 0.00042 -0.00000 -0.00007 0.00009 0.00001 0.00043 D122 3.14090 0.00000 0.00012 -0.00011 0.00001 3.14091 D123 -3.14159 -0.00000 -0.00024 0.00026 0.00002 -3.14157 D124 -0.00110 -0.00000 -0.00005 0.00006 0.00002 -0.00109 Item Value Threshold Converged? Maximum Force 0.001013 0.000002 NO RMS Force 0.000211 0.000001 NO Maximum Displacement 0.151294 0.000006 NO RMS Displacement 0.029305 0.000004 NO Predicted change in Energy=-5.187103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751318 -1.472943 2.592165 2 9 0 -3.554333 -0.987822 1.739182 3 9 0 -6.958616 -0.993573 -1.483293 4 8 0 -0.809517 0.370823 -1.223039 5 7 0 -2.238428 1.998136 0.839703 6 7 0 1.596300 -1.029034 0.201782 7 7 0 -2.024544 2.782738 -0.251654 8 7 0 -3.913450 3.419351 0.832287 9 7 0 8.779371 0.633125 -1.717393 10 6 0 -1.519599 -0.154403 -0.123592 11 6 0 -0.844767 -1.511222 0.244355 12 6 0 -1.408893 0.832176 1.061334 13 6 0 -2.986679 -0.391980 -0.486017 14 6 0 -0.757536 -2.425608 -0.973014 15 6 0 0.512071 -1.320023 0.857019 16 6 0 -3.937945 -0.796710 0.449954 17 6 0 -3.446431 -0.198518 -1.790813 18 6 0 2.683652 -0.902544 1.038127 19 6 0 -5.273789 -1.005250 0.150360 20 6 0 -4.776307 -0.397238 -2.145758 21 6 0 -3.372093 2.384264 1.455571 22 6 0 2.408492 -1.105600 2.371463 23 6 0 -5.669564 -0.798477 -1.163540 24 6 0 3.991206 -0.576330 0.465847 25 6 0 -3.057963 3.615305 -0.200361 26 6 0 5.143887 -0.496765 1.263560 27 6 0 4.108821 -0.335383 -0.912303 28 6 0 6.373006 -0.186203 0.709703 29 6 0 5.333843 -0.024509 -1.477594 30 6 0 6.479080 0.053307 -0.670267 31 6 0 7.742205 0.371764 -1.245428 32 1 0 -1.489169 -1.972844 1.001345 33 1 0 -0.366462 1.150751 1.154534 34 1 0 -1.724844 0.379325 2.002221 35 1 0 -0.106421 -1.984813 -1.729126 36 1 0 -1.746361 -2.581316 -1.411932 37 1 0 -0.349632 -3.398724 -0.691009 38 1 0 -1.048723 1.312466 -1.292587 39 1 0 -2.724547 0.110764 -2.539127 40 1 0 -5.976464 -1.314185 0.914079 41 1 0 -5.122354 -0.245779 -3.161559 42 1 0 -3.745555 1.892137 2.343232 43 1 0 3.081090 -1.065655 3.216560 44 1 0 -3.185747 4.395879 -0.937121 45 1 0 5.081674 -0.683989 2.331287 46 1 0 3.219023 -0.396200 -1.529279 47 1 0 7.257977 -0.128265 1.334589 48 1 0 5.415317 0.160414 -2.543678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416056 0.000000 3 F 8.733970 4.687592 0.000000 4 O 4.515691 4.260832 6.304025 0.000000 5 N 4.904905 3.384761 6.052008 2.990792 0.000000 6 N 2.573903 5.375343 8.719365 3.126927 4.927052 7 N 5.822674 4.529989 6.334235 2.870054 1.361031 8 N 6.985111 4.513823 5.840278 4.811682 2.196726 9 N 9.351868 12.911066 15.823564 9.605205 11.392712 10 C 3.777691 2.881780 5.668853 1.410270 2.465376 11 C 2.839219 3.138503 6.374314 2.386751 3.822606 12 C 3.510489 2.893922 6.372434 2.406337 1.448002 13 C 4.961483 2.372503 4.139174 2.421798 2.833738 14 C 3.986817 4.152747 6.384708 2.808068 5.004847 15 C 1.758225 4.174232 7.835483 2.988678 4.309956 16 C 5.199572 1.358599 3.591748 3.734850 3.294150 17 C 6.201270 3.618772 3.614156 2.756779 3.633754 18 C 2.544465 6.277834 9.966904 4.351616 5.716659 19 C 6.517904 2.341194 2.346828 4.869243 4.325382 20 C 7.359327 4.115188 2.357319 4.144484 4.592561 21 C 5.759550 3.388895 5.736712 4.218494 1.346694 22 C 1.711687 5.997410 10.129877 5.045379 5.794250 23 C 7.469133 3.596644 1.342371 4.999086 4.858675 24 C 3.977690 7.663281 11.129773 5.176522 6.750999 25 C 6.942557 5.019661 6.172745 4.077750 2.090122 26 C 4.691777 8.725043 12.420250 6.509908 7.804022 27 C 4.984793 8.135108 11.101685 4.978487 6.985872 28 C 6.066526 10.012716 13.534889 7.458848 8.885102 29 C 6.297653 9.501331 12.330599 6.161328 8.173142 30 C 6.766103 10.371054 13.502912 7.316421 9.058549 31 C 8.185509 11.762998 14.766003 8.551751 10.325013 32 H 2.792918 2.404074 6.086645 3.301907 4.044279 33 H 3.193741 3.883018 7.417058 2.541149 2.078807 34 H 3.148064 2.298980 6.436306 3.352641 2.058098 35 H 4.435232 4.991117 6.927883 2.509878 5.196943 36 H 4.847647 3.967053 5.449186 3.102980 5.126731 37 H 3.962317 4.689178 7.077509 3.834584 5.919183 38 H 5.107832 4.556427 6.346733 0.974037 2.536178 39 H 6.396868 4.494370 4.501299 2.338174 3.900638 40 H 6.935721 2.579540 2.610518 5.839852 4.994989 41 H 8.313320 5.198709 2.597620 4.768503 5.418697 42 H 5.622064 2.948831 5.770042 4.863436 2.131494 43 H 2.446138 6.798349 11.085554 6.075388 6.582822 44 H 7.899330 6.023511 6.601442 4.682872 3.131084 45 H 4.409363 8.661611 12.633900 6.960747 7.937412 46 H 4.922930 7.543951 10.195259 4.112328 6.413165 47 H 6.762120 10.853966 14.518978 8.477913 9.744137 48 H 7.127245 10.005796 12.472783 6.366861 8.567632 6 7 8 9 10 6 N 0.000000 7 N 5.276904 0.000000 8 N 7.109360 2.268958 0.000000 9 N 7.618564 11.112776 13.242795 0.000000 10 C 3.252641 2.982979 4.406353 10.451277 0.000000 11 C 2.488599 4.480623 5.837210 10.053393 1.559404 12 C 3.637873 2.430566 3.608149 10.562276 1.545848 13 C 4.677884 3.325577 4.138004 11.874639 1.529745 14 C 2.978441 5.408561 6.883491 10.043035 2.541777 15 C 1.299831 4.949365 6.484405 8.876409 2.539281 16 C 5.544676 4.118956 4.233432 12.979674 2.567082 17 C 5.485374 3.643989 4.493076 12.254275 2.548382 18 C 1.377609 6.116530 7.889417 6.863597 4.424548 19 C 6.870322 5.006801 4.678957 14.271092 3.859136 20 C 6.820574 4.612166 4.917279 13.601527 3.841129 21 C 6.156908 2.211173 1.323992 12.680389 3.517147 22 C 2.317981 6.453814 7.925351 7.767240 4.749734 23 C 7.396623 5.190646 4.985713 14.530243 4.326492 24 C 2.451581 6.927293 8.864724 5.399615 5.558276 25 C 6.587394 1.328064 1.355219 12.301108 4.072243 26 C 3.741131 8.027291 9.877110 4.835233 6.814943 27 C 2.834625 6.912112 9.027649 4.837377 5.686293 28 C 4.877015 8.958664 10.900744 3.514639 7.936536 29 C 4.218839 7.970534 10.134503 3.515913 6.987121 30 C 5.076758 8.940729 11.026903 2.593068 8.020029 31 C 6.467519 10.108895 12.225341 1.169091 9.344323 32 H 3.324183 4.946937 5.914514 10.937345 2.138489 33 H 3.084093 2.718452 4.222738 9.600113 2.160268 34 H 4.031755 3.308499 3.924347 11.146231 2.201380 35 H 2.746120 5.347116 7.089379 9.263424 2.815175 36 H 4.023311 5.495153 6.763195 11.009858 2.757018 37 H 3.193612 6.419410 7.842664 10.032346 3.495197 38 H 3.835610 2.048772 4.142549 9.860700 1.933902 39 H 5.242274 3.586361 4.871003 11.545052 2.712382 40 H 7.611532 5.810455 5.164211 15.114606 4.720752 41 H 7.554195 5.218802 5.553867 14.004144 4.713537 42 H 6.454027 3.238593 2.154884 13.226774 3.902362 43 H 3.360778 7.273660 8.644283 7.726587 5.757894 44 H 7.320843 2.102494 2.148014 12.567067 4.913547 45 H 4.098985 8.317939 9.999832 5.639111 7.062839 46 H 2.455663 6.263622 8.426600 5.657947 4.948632 47 H 5.843734 9.856738 11.731951 3.494131 8.897911 48 H 4.851519 8.214712 10.442400 3.496149 7.351802 11 12 13 14 15 11 C 0.000000 12 C 2.545036 0.000000 13 C 2.524665 2.526314 0.000000 14 C 1.525024 3.895638 3.056450 0.000000 15 C 1.500974 2.892025 3.860862 2.486612 0.000000 16 C 3.181281 3.069716 1.394545 3.846186 4.499133 17 C 3.554400 3.653578 1.396886 3.585929 4.892701 18 C 3.667465 4.445078 5.893754 4.266871 2.218750 19 C 4.458820 4.375320 2.451927 4.865791 5.837347 20 C 4.733985 4.810029 2.440806 4.651896 6.151028 21 C 4.798878 2.533486 3.409669 5.989057 5.400623 22 C 3.908044 4.477035 6.146732 4.790791 2.436376 23 C 5.076302 5.075668 2.796811 5.178019 6.524361 24 C 4.930489 5.612448 7.044921 5.295347 3.579173 25 C 5.601543 3.472335 4.018087 6.510115 6.182286 26 C 6.158886 6.689238 8.317338 6.599204 4.721943 27 C 5.220966 5.975250 7.108519 5.296618 4.127545 28 C 7.353127 7.856125 9.437997 7.661012 5.971416 29 C 6.584121 7.255657 8.387452 6.566946 5.511648 30 C 7.544734 8.113273 9.478018 7.655409 6.310613 31 C 8.916343 9.448583 10.782808 8.952379 7.717335 32 H 1.096076 2.806809 2.637027 2.153689 2.109968 33 H 2.853646 1.094001 3.454991 4.179682 2.639139 34 H 2.727415 1.090948 2.894559 4.201828 3.033654 35 H 2.159646 4.173551 3.518284 1.090852 2.740917 36 H 2.168239 4.228813 2.681212 1.093009 3.440859 37 H 2.163962 4.700347 4.004565 1.092184 2.731286 38 H 3.221335 2.429268 2.703953 3.762993 3.739904 39 H 3.729903 3.900602 2.129959 3.571417 4.904758 40 H 5.178964 5.048886 3.427761 5.659822 6.488788 41 H 5.612428 5.725784 3.426515 5.347244 7.003550 42 H 4.939909 2.868234 3.714531 6.210368 5.536622 43 H 4.944177 5.329795 7.140080 5.842692 3.497427 44 H 6.462964 4.455447 4.813182 7.240869 7.040193 45 H 6.337373 6.785204 8.551069 6.931667 4.843478 46 H 4.572028 5.444060 6.292785 4.498995 3.724977 47 H 8.291902 8.724205 10.408512 8.651663 6.866994 48 H 7.053804 7.747079 8.667909 6.874490 6.148029 16 17 18 19 20 16 C 0.000000 17 C 2.370750 0.000000 18 C 6.648510 6.787965 0.000000 19 C 1.384819 2.785355 8.007468 0.000000 20 C 2.756838 1.390699 8.126712 2.426793 0.000000 21 C 3.383792 4.149132 6.902855 4.099857 4.762158 22 C 6.638137 7.240681 1.376492 7.997550 8.516360 23 C 2.366827 2.386576 8.639119 1.387705 1.386959 24 C 7.932229 7.781626 1.464111 9.280282 9.149964 25 C 4.545675 4.150384 7.410192 5.136382 4.778889 26 C 9.123135 9.122046 2.503644 10.489316 10.490167 27 C 8.174290 7.607388 2.481322 9.466327 8.970548 28 C 10.332275 10.132822 3.772578 11.688949 11.511098 29 C 9.501463 8.787583 3.758100 10.776546 10.139058 30 C 10.511509 9.991737 4.270543 11.828943 11.360625 31 C 11.860251 11.216427 5.694510 13.162845 12.574382 32 H 2.771971 3.843859 4.308054 3.997970 4.815815 33 H 4.128502 4.470101 3.678690 5.453307 5.721445 34 H 2.947949 4.205338 4.691215 4.235735 5.207707 35 H 4.565146 3.788182 4.075966 5.585132 4.949930 36 H 3.384447 2.951529 5.333486 4.167432 3.806478 37 H 4.576927 4.587053 4.292044 5.539309 5.542622 38 H 3.979029 2.877552 4.926370 5.030415 4.188779 39 H 3.351186 1.084779 6.562937 3.870072 2.150006 40 H 2.153776 3.868102 8.670780 1.082802 3.412297 41 H 3.840492 2.165617 8.888331 3.401254 1.083761 42 H 3.294148 4.642266 7.130795 3.941959 5.143415 43 H 7.549390 8.272499 2.220390 8.899957 9.536243 44 H 5.427039 4.680302 8.150137 5.891920 5.192750 45 H 9.214426 9.484512 2.733229 10.587505 10.830787 46 H 7.436394 6.673512 2.671064 8.678708 8.019061 47 H 11.250692 11.151566 4.648855 12.618108 12.530329 48 H 9.867190 8.900912 4.628305 11.084837 10.214623 21 22 23 24 25 21 C 0.000000 22 C 6.814188 0.000000 23 C 4.718894 8.823013 0.000000 24 C 7.997677 2.533078 9.799731 0.000000 25 C 2.087164 7.667030 5.218204 8.228270 0.000000 26 C 8.992169 3.013390 11.086594 1.404048 9.290991 27 C 8.304660 3.777231 9.792568 1.403989 8.214474 28 C 10.105967 4.395920 12.202763 2.425827 10.208959 29 C 9.497313 4.953956 11.035064 2.425725 9.235907 30 C 10.343991 5.211994 12.188454 2.806548 10.191360 31 C 11.613490 6.611581 13.462976 4.230524 11.325032 32 H 4.768240 4.221504 4.851965 5.680803 5.927278 33 H 3.262820 3.777883 6.107033 4.737760 3.892807 34 H 2.651799 4.407471 5.193272 5.995578 4.135232 35 H 6.316308 4.890055 5.716279 4.857188 6.512299 36 H 5.960081 5.809872 4.316450 6.361265 6.448746 37 H 6.869209 4.716397 5.940223 5.305384 7.534746 38 H 3.754886 5.587901 5.081821 5.662202 3.245469 39 H 4.641738 7.207046 3.375217 7.389405 4.226441 40 H 4.555710 8.513222 2.162554 10.004988 5.836052 41 H 5.594500 9.384416 2.144060 9.814495 5.285677 42 H 1.081483 6.845401 4.820650 8.335189 3.148326 43 H 7.526393 1.080820 9.789311 2.938396 8.442435 44 H 3.131500 8.515192 5.762113 8.843067 1.080944 45 H 9.035885 2.706524 11.305576 2.163464 9.547086 46 H 7.751330 4.046727 8.905199 2.146914 7.566951 47 H 10.923636 5.054483 13.183746 3.409878 11.081020 48 H 9.907476 5.899357 11.211550 3.410004 9.445840 26 27 28 29 30 26 C 0.000000 27 C 2.414909 0.000000 28 C 1.383453 2.789210 0.000000 29 C 2.788016 1.384513 2.426988 0.000000 30 C 2.413505 2.414081 1.404611 1.403353 0.000000 31 C 3.714918 3.716518 2.451238 2.451762 1.423977 32 H 6.800368 6.138471 8.067896 7.516292 8.390028 33 H 5.752403 5.148647 6.885183 6.387708 7.169081 34 H 6.963664 6.560252 8.219830 7.880181 8.634399 35 H 6.223841 4.599574 7.153031 5.788137 6.974521 36 H 7.679787 6.291026 8.727085 7.528005 8.668863 37 H 6.513100 5.413949 7.581303 6.656271 7.651684 38 H 6.939425 5.427733 7.831809 6.523717 7.657714 39 H 8.760238 7.038502 9.664810 8.129133 9.391628 40 H 11.155829 10.295955 12.402561 11.632128 12.630153 41 H 11.182146 9.501672 12.129861 10.593241 11.869678 42 H 9.267940 8.789287 10.458164 10.035323 10.816914 43 H 2.897063 4.317063 4.230186 5.309798 5.282597 44 H 9.907762 8.694606 10.727407 9.613290 10.598963 45 H 1.085801 3.404239 2.131870 3.873768 3.392002 46 H 3.393400 1.084481 3.873596 2.147857 3.401166 47 H 2.147141 3.874094 1.084902 3.409022 2.158494 48 H 3.873064 2.148053 3.409076 1.085067 2.157020 31 32 33 34 35 31 C 0.000000 32 H 9.785879 0.000000 33 H 8.492180 3.322767 0.000000 34 H 10.008611 2.567098 1.777322 0.000000 35 H 8.209040 3.060655 4.267889 4.704401 0.000000 36 H 9.938877 2.502058 4.734891 4.519104 1.773649 37 H 8.944372 2.489125 4.909586 4.839251 1.770871 38 H 8.841242 4.031051 2.545591 3.490508 3.456956 39 H 10.549628 4.289816 4.503917 4.657829 3.449945 40 H 13.989559 4.536216 6.132361 4.704073 6.472533 41 H 13.021129 5.789003 6.572478 6.212765 5.498699 42 H 12.130896 4.672260 3.657995 2.547187 6.697622 43 H 6.610710 5.159209 4.588030 5.163292 5.955240 44 H 11.649407 6.869982 4.780611 5.187165 7.129007 45 H 4.581041 6.826849 5.867981 6.896927 6.715313 46 H 4.596685 5.572875 4.738313 6.124929 3.690827 47 H 2.672264 8.945730 7.733070 9.021887 8.189473 48 H 2.672925 8.049218 6.934444 8.467291 5.979555 36 37 38 39 40 36 H 0.000000 37 H 1.771647 0.000000 38 H 3.957585 4.800618 0.000000 39 H 3.078102 4.623014 2.409634 0.000000 40 H 4.990964 6.211509 6.004273 4.952784 0.000000 41 H 4.462428 6.230855 4.745066 2.502804 4.299048 42 H 6.173315 6.980840 4.563781 5.296525 4.159319 43 H 6.857437 5.699313 6.560733 8.259377 9.348929 44 H 7.139925 8.298190 3.768376 4.597971 6.619658 45 H 8.014586 6.782562 7.395949 9.235239 11.166379 46 H 5.426190 4.738475 4.603175 6.050027 9.558748 47 H 9.728254 8.524944 8.830574 10.710443 13.294121 48 H 7.751617 7.023851 6.684031 8.140016 11.995966 41 42 43 44 45 41 H 0.000000 42 H 6.063743 0.000000 43 H 10.423488 7.490949 0.000000 44 H 5.499414 4.164472 9.292721 0.000000 45 H 11.596791 9.195463 2.220745 10.239033 0.000000 46 H 8.500914 8.290849 4.794808 8.020956 4.296075 47 H 13.172006 11.232858 4.676205 11.606029 2.457343 48 H 10.563583 10.526269 6.334998 9.721033 4.958793 46 47 48 46 H 0.000000 47 H 4.958496 0.000000 48 H 2.482445 4.303451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936927 0.0607819 0.0594799 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0890893476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.002547 0.004337 0.003756 Rot= 1.000000 -0.000161 -0.000065 0.000305 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1627 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3114 590. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28139315 A.U. after 11 cycles NFock= 11 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 -0.000170080 -0.000007927 -0.000052632 2 9 -0.000131327 -0.000285861 0.000043824 3 9 -0.000014349 -0.000029952 0.000000792 4 8 -0.000044189 0.000105155 0.000063346 5 7 0.000222969 0.000558371 -0.000301414 6 7 0.000206097 0.000059701 0.000025804 7 7 0.000595953 -0.000608141 -0.000297176 8 7 -0.000432451 0.000135622 0.000240551 9 7 -0.000109258 -0.000033147 0.000059651 10 6 -0.000133018 -0.000104865 0.000220070 11 6 0.000029612 0.000317404 -0.000405885 12 6 0.000162891 0.000144849 -0.000012413 13 6 0.000022880 0.000097738 -0.000350917 14 6 0.000053945 0.000135870 0.000052942 15 6 0.000213619 0.000000046 0.000190895 16 6 -0.000003009 -0.000029807 -0.000100234 17 6 0.000240645 -0.000176433 0.000296212 18 6 -0.000139781 0.000017907 -0.000269931 19 6 -0.000084633 -0.000004664 -0.000101711 20 6 -0.000136622 -0.000039566 0.000073730 21 6 -0.000003765 0.000624590 -0.000531032 22 6 -0.000076985 -0.000058738 0.000047853 23 6 0.000068493 0.000072839 -0.000008862 24 6 -0.000027668 0.000008099 -0.000193284 25 6 -0.000026670 -0.000758180 0.000898093 26 6 -0.000136015 0.000038596 -0.000211528 27 6 -0.000162316 -0.000130907 0.000421868 28 6 -0.000117032 0.000013442 -0.000267391 29 6 0.000170519 -0.000007486 0.000253889 30 6 0.000017252 -0.000018102 0.000088255 31 6 0.000342962 0.000106323 -0.000154069 32 1 -0.000181269 -0.000072814 0.000143694 33 1 0.000034021 -0.000025252 -0.000060539 34 1 0.000114130 0.000104799 -0.000028573 35 1 -0.000004898 0.000035472 0.000031088 36 1 -0.000060327 0.000016875 -0.000005305 37 1 0.000040001 -0.000028208 -0.000009412 38 1 -0.000185139 -0.000219742 0.000143598 39 1 0.000097791 0.000038353 -0.000016014 40 1 0.000003356 0.000015057 -0.000036619 41 1 0.000005941 0.000009031 0.000052649 42 1 -0.000125163 0.000007238 -0.000032814 43 1 -0.000048298 0.000001971 -0.000024258 44 1 -0.000021607 -0.000030673 0.000073726 45 1 -0.000028551 -0.000007920 0.000055963 46 1 -0.000143804 -0.000015422 0.000023149 47 1 0.000047026 0.000019151 -0.000071039 48 1 0.000058122 0.000009306 0.000041410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898093 RMS 0.000199291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788782 RMS 0.000187221 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.43D-05 DEPred=-5.19D-05 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 2.5227D-01 2.8052D-01 Trust test= 6.61D-01 RLast= 9.35D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00247 0.00261 0.00437 0.00656 0.00752 Eigenvalues --- 0.01063 0.01195 0.01262 0.01421 0.01611 Eigenvalues --- 0.01673 0.01717 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02163 0.02172 0.02173 0.02186 Eigenvalues --- 0.02208 0.02211 0.02215 0.02229 0.02235 Eigenvalues --- 0.02256 0.02260 0.02271 0.02334 0.02392 Eigenvalues --- 0.02456 0.02517 0.02525 0.03870 0.04566 Eigenvalues --- 0.04857 0.05369 0.05410 0.05659 0.05695 Eigenvalues --- 0.05812 0.06415 0.07105 0.09240 0.12537 Eigenvalues --- 0.14087 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16184 0.16858 Eigenvalues --- 0.16932 0.18242 0.19303 0.21464 0.22017 Eigenvalues --- 0.22306 0.22563 0.23290 0.23626 0.23836 Eigenvalues --- 0.23884 0.24482 0.24644 0.24707 0.24854 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26234 0.27042 0.28619 0.28858 0.29455 Eigenvalues --- 0.29794 0.31128 0.32480 0.33288 0.34167 Eigenvalues --- 0.34319 0.34455 0.34554 0.34719 0.34902 Eigenvalues --- 0.35202 0.35352 0.35378 0.35421 0.35471 Eigenvalues --- 0.35564 0.35666 0.35758 0.35896 0.35924 Eigenvalues --- 0.36512 0.38608 0.41411 0.41704 0.42216 Eigenvalues --- 0.42695 0.43035 0.44027 0.45024 0.45436 Eigenvalues --- 0.46667 0.46683 0.46888 0.47086 0.47285 Eigenvalues --- 0.47584 0.47995 0.48378 0.49274 0.51003 Eigenvalues --- 0.52329 0.52702 0.54582 0.55318 0.58727 Eigenvalues --- 0.60963 0.64074 1.22089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.81972495D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43701 0.32563 0.23736 Iteration 1 RMS(Cart)= 0.01363451 RMS(Int)= 0.00003233 Iteration 2 RMS(Cart)= 0.00006642 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32256 -0.00015 0.00086 -0.00135 -0.00049 3.32207 R2 3.23462 0.00004 0.00082 -0.00095 -0.00013 3.23449 R3 2.56738 0.00005 0.00069 -0.00083 -0.00014 2.56724 R4 2.53671 0.00002 -0.00121 0.00153 0.00032 2.53704 R5 2.66502 -0.00032 -0.00106 0.00085 -0.00021 2.66482 R6 1.84066 -0.00018 -0.00004 -0.00009 -0.00013 1.84053 R7 2.57198 -0.00068 -0.00039 -0.00024 -0.00063 2.57135 R8 2.73633 -0.00018 -0.00063 0.00064 0.00002 2.73635 R9 2.54488 0.00027 0.00082 -0.00069 0.00013 2.54501 R10 2.45633 -0.00009 -0.00091 0.00104 0.00014 2.45646 R11 2.60330 -0.00039 -0.00066 0.00035 -0.00031 2.60299 R12 2.50968 0.00017 0.00026 -0.00014 0.00013 2.50981 R13 2.50198 -0.00058 -0.00119 0.00090 -0.00029 2.50169 R14 2.56099 -0.00015 -0.00055 0.00045 -0.00011 2.56089 R15 2.20926 -0.00013 -0.00022 0.00021 -0.00000 2.20926 R16 2.94685 -0.00050 0.00009 -0.00124 -0.00114 2.94570 R17 2.92123 0.00008 0.00017 -0.00028 -0.00011 2.92112 R18 2.89080 0.00002 -0.00008 0.00014 0.00006 2.89086 R19 2.88188 -0.00016 -0.00019 -0.00002 -0.00021 2.88166 R20 2.83643 -0.00011 -0.00027 0.00009 -0.00019 2.83624 R21 2.07128 0.00024 0.00066 -0.00054 0.00012 2.07141 R22 2.06736 0.00002 0.00017 -0.00017 -0.00000 2.06736 R23 2.06159 -0.00010 0.00009 -0.00015 -0.00006 2.06154 R24 2.63531 0.00023 -0.00023 0.00055 0.00032 2.63563 R25 2.63973 -0.00035 -0.00029 -0.00002 -0.00031 2.63942 R26 2.06141 -0.00001 -0.00016 0.00022 0.00006 2.06147 R27 2.06549 0.00005 0.00013 -0.00010 0.00003 2.06552 R28 2.06393 0.00004 0.00007 -0.00002 0.00005 2.06398 R29 2.61693 0.00008 -0.00006 0.00019 0.00012 2.61705 R30 2.62804 0.00007 -0.00017 0.00029 0.00012 2.62816 R31 2.04994 0.00008 0.00017 -0.00011 0.00005 2.04999 R32 2.60119 0.00014 0.00004 0.00012 0.00016 2.60136 R33 2.76677 -0.00009 -0.00005 -0.00010 -0.00015 2.76662 R34 2.62238 -0.00015 0.00012 -0.00033 -0.00021 2.62217 R35 2.04620 -0.00003 -0.00001 -0.00004 -0.00005 2.04615 R36 2.62097 -0.00017 0.00005 -0.00027 -0.00022 2.62075 R37 2.04801 -0.00005 0.00001 -0.00010 -0.00009 2.04792 R38 2.04371 0.00001 0.00022 -0.00027 -0.00005 2.04366 R39 2.04245 -0.00005 0.00000 -0.00008 -0.00008 2.04238 R40 2.65327 -0.00014 -0.00052 0.00047 -0.00005 2.65322 R41 2.65315 -0.00045 -0.00042 -0.00007 -0.00050 2.65266 R42 2.04269 -0.00007 0.00001 -0.00014 -0.00013 2.04255 R43 2.61435 0.00016 0.00007 0.00012 0.00019 2.61453 R44 2.05187 0.00006 0.00036 -0.00035 0.00000 2.05187 R45 2.61635 0.00024 0.00011 0.00016 0.00027 2.61662 R46 2.04937 0.00011 0.00019 -0.00006 0.00013 2.04950 R47 2.65433 -0.00025 -0.00037 0.00013 -0.00024 2.65409 R48 2.05017 -0.00000 0.00015 -0.00019 -0.00004 2.05013 R49 2.65195 -0.00014 -0.00028 0.00018 -0.00010 2.65185 R50 2.05048 -0.00003 0.00014 -0.00024 -0.00009 2.05039 R51 2.69093 0.00026 0.00060 -0.00038 0.00022 2.69114 A1 1.55662 -0.00018 -0.00068 0.00048 -0.00019 1.55643 A2 1.86717 -0.00045 -0.00020 -0.00117 -0.00136 1.86581 A3 2.09081 -0.00056 -0.00062 -0.00032 -0.00094 2.08988 A4 1.91103 0.00024 -0.00024 0.00062 0.00038 1.91140 A5 2.26939 0.00031 0.00072 -0.00044 0.00027 2.26966 A6 1.95293 -0.00005 0.00057 -0.00092 -0.00036 1.95257 A7 1.78047 -0.00066 -0.00062 -0.00078 -0.00140 1.77907 A8 1.78610 -0.00065 -0.00051 -0.00121 -0.00172 1.78438 A9 1.86513 0.00021 0.00028 -0.00131 -0.00103 1.86410 A10 1.90057 -0.00039 -0.00067 -0.00102 -0.00169 1.89889 A11 1.93480 -0.00021 -0.00082 0.00013 -0.00069 1.93411 A12 1.92138 0.00001 0.00044 0.00024 0.00068 1.92206 A13 1.91325 -0.00027 -0.00124 0.00208 0.00084 1.91408 A14 1.92773 0.00064 0.00197 -0.00018 0.00179 1.92952 A15 1.93702 -0.00004 -0.00087 0.00071 -0.00016 1.93686 A16 1.95700 -0.00006 -0.00033 -0.00028 -0.00061 1.95638 A17 1.84937 0.00001 -0.00002 0.00034 0.00033 1.84969 A18 1.92890 0.00002 -0.00031 0.00014 -0.00017 1.92874 A19 1.90966 0.00003 0.00114 -0.00075 0.00039 1.91005 A20 1.87885 0.00003 0.00050 -0.00021 0.00029 1.87915 A21 1.93430 -0.00029 0.00033 -0.00114 -0.00081 1.93349 A22 1.90121 -0.00000 0.00002 -0.00076 -0.00074 1.90047 A23 1.87584 0.00018 0.00072 0.00026 0.00098 1.87683 A24 1.89588 -0.00007 -0.00169 0.00109 -0.00060 1.89528 A25 1.95565 0.00023 0.00070 0.00033 0.00104 1.95669 A26 1.90008 -0.00006 -0.00008 0.00019 0.00011 1.90018 A27 2.14153 0.00074 0.00131 -0.00042 0.00089 2.14242 A28 2.11231 -0.00066 -0.00122 0.00048 -0.00074 2.11157 A29 2.02930 -0.00008 -0.00007 -0.00007 -0.00014 2.02916 A30 1.92321 -0.00007 -0.00161 0.00177 0.00016 1.92337 A31 1.93288 -0.00004 0.00007 -0.00018 -0.00011 1.93277 A32 1.92780 0.00004 0.00039 -0.00031 0.00007 1.92788 A33 1.89570 0.00004 0.00046 -0.00054 -0.00008 1.89562 A34 1.89239 0.00001 0.00033 -0.00042 -0.00010 1.89229 A35 1.89087 0.00002 0.00041 -0.00036 0.00005 1.89092 A36 1.98607 0.00021 0.00014 0.00029 0.00043 1.98650 A37 2.11151 -0.00001 0.00040 -0.00058 -0.00018 2.11133 A38 2.18559 -0.00020 -0.00056 0.00030 -0.00026 2.18533 A39 2.07729 0.00029 0.00021 0.00027 0.00049 2.07778 A40 2.04484 -0.00023 -0.00015 -0.00026 -0.00041 2.04443 A41 2.16098 -0.00006 -0.00005 -0.00002 -0.00007 2.16091 A42 2.13335 0.00010 0.00001 0.00015 0.00016 2.13350 A43 2.05422 -0.00011 -0.00146 0.00165 0.00019 2.05442 A44 2.09559 0.00001 0.00146 -0.00181 -0.00035 2.09524 A45 2.00065 -0.00001 -0.00032 0.00037 0.00005 2.00071 A46 2.08067 -0.00028 -0.00094 0.00050 -0.00043 2.08023 A47 2.20187 0.00030 0.00125 -0.00087 0.00038 2.20225 A48 2.04599 0.00005 0.00042 -0.00039 0.00002 2.04602 A49 2.11340 -0.00001 0.00010 -0.00011 -0.00001 2.11339 A50 2.12379 -0.00004 -0.00052 0.00051 -0.00001 2.12378 A51 2.06742 0.00004 0.00044 -0.00049 -0.00005 2.06738 A52 2.12303 -0.00001 0.00037 -0.00046 -0.00009 2.12294 A53 2.09273 -0.00003 -0.00082 0.00095 0.00014 2.09287 A54 1.93165 0.00029 0.00051 0.00027 0.00079 1.93244 A55 2.13600 -0.00004 -0.00037 0.00045 0.00008 2.13608 A56 2.21548 -0.00025 -0.00013 -0.00075 -0.00087 2.21461 A57 1.92846 0.00004 0.00029 -0.00022 0.00006 1.92852 A58 2.10552 -0.00004 0.00027 -0.00048 -0.00021 2.10530 A59 2.24918 0.00000 -0.00055 0.00070 0.00015 2.24933 A60 2.06889 0.00000 0.00032 -0.00039 -0.00007 2.06882 A61 2.08497 0.00004 0.00044 -0.00043 0.00000 2.08497 A62 2.12933 -0.00004 -0.00076 0.00082 0.00007 2.12940 A63 2.12203 0.00031 0.00092 -0.00040 0.00052 2.12255 A64 2.09062 -0.00022 -0.00086 0.00055 -0.00031 2.09031 A65 2.07054 -0.00008 -0.00006 -0.00015 -0.00021 2.07033 A66 2.01527 0.00079 0.00085 0.00107 0.00193 2.01720 A67 2.11573 -0.00035 -0.00028 -0.00056 -0.00084 2.11489 A68 2.15214 -0.00043 -0.00058 -0.00050 -0.00108 2.15106 A69 2.11139 0.00006 0.00008 0.00004 0.00011 2.11151 A70 2.09657 -0.00005 -0.00048 0.00045 -0.00003 2.09654 A71 2.07521 -0.00000 0.00041 -0.00049 -0.00008 2.07513 A72 2.10998 0.00001 -0.00044 0.00054 0.00010 2.11008 A73 2.07155 -0.00011 -0.00111 0.00101 -0.00010 2.07145 A74 2.10165 0.00010 0.00155 -0.00155 0.00000 2.10166 A75 2.09289 0.00011 0.00052 -0.00037 0.00014 2.09303 A76 2.10147 0.00004 0.00055 -0.00048 0.00007 2.10153 A77 2.08883 -0.00015 -0.00107 0.00086 -0.00021 2.08862 A78 2.09397 0.00017 0.00097 -0.00078 0.00019 2.09416 A79 2.10117 -0.00002 0.00017 -0.00020 -0.00003 2.10114 A80 2.08805 -0.00015 -0.00114 0.00098 -0.00016 2.08789 A81 2.08761 -0.00026 -0.00107 0.00073 -0.00034 2.08727 A82 2.09665 0.00012 0.00036 -0.00017 0.00019 2.09683 A83 2.09893 0.00014 0.00071 -0.00056 0.00015 2.09908 A84 3.14135 -0.00001 -0.00024 0.00004 -0.00019 3.14116 A85 3.14167 0.00001 0.00017 0.00001 0.00018 3.14186 D1 0.00727 0.00000 -0.00013 0.00027 0.00013 0.00741 D2 -3.12866 0.00004 0.00220 -0.00136 0.00083 -3.12783 D3 -0.00685 -0.00000 0.00010 -0.00032 -0.00022 -0.00706 D4 -3.14137 -0.00001 0.00027 -0.00071 -0.00044 3.14137 D5 -2.86128 -0.00014 0.00252 -0.00348 -0.00096 -2.86224 D6 -0.78632 -0.00023 0.00284 -0.00447 -0.00163 -0.78795 D7 1.33789 0.00018 0.00432 -0.00528 -0.00096 1.33694 D8 3.00799 0.00002 -0.00071 0.00053 -0.00018 3.00781 D9 0.01578 0.00004 0.00009 0.00146 0.00156 0.01734 D10 -1.03779 0.00023 0.00129 0.00342 0.00471 -1.03308 D11 1.04709 -0.00003 -0.00057 0.00358 0.00301 1.05010 D12 3.10310 0.00000 -0.00026 0.00354 0.00329 3.10639 D13 1.91955 0.00018 0.00016 0.00238 0.00254 1.92209 D14 -2.27875 -0.00009 -0.00170 0.00254 0.00084 -2.27791 D15 -0.22274 -0.00005 -0.00139 0.00250 0.00112 -0.22163 D16 -0.02276 -0.00005 -0.00001 -0.00157 -0.00158 -0.02433 D17 3.12953 -0.00009 -0.00205 0.00082 -0.00123 3.12830 D18 -2.99488 0.00007 0.00108 -0.00055 0.00053 -2.99435 D19 0.15741 0.00003 -0.00096 0.00184 0.00088 0.15829 D20 -0.00547 -0.00000 0.00012 -0.00013 -0.00001 -0.00548 D21 3.13019 -0.00004 -0.00232 0.00158 -0.00074 3.12945 D22 0.00001 0.00000 -0.00004 -0.00013 -0.00017 -0.00016 D23 3.14115 0.00001 0.00028 -0.00009 0.00018 3.14133 D24 -0.00435 -0.00003 -0.00018 -0.00095 -0.00114 -0.00549 D25 3.12816 -0.00002 -0.00034 -0.00011 -0.00045 3.12770 D26 0.01850 0.00001 -0.00010 0.00089 0.00078 0.01929 D27 -3.13440 0.00007 0.00205 -0.00162 0.00043 -3.13397 D28 -0.00864 0.00001 0.00018 0.00008 0.00026 -0.00838 D29 -3.14094 -0.00001 0.00034 -0.00079 -0.00044 -3.14138 D30 -0.93346 0.00001 0.00063 0.00532 0.00596 -0.92750 D31 1.23317 -0.00004 -0.00067 0.00583 0.00516 1.23833 D32 -3.00490 -0.00002 -0.00025 0.00564 0.00538 -2.99951 D33 -2.99485 0.00035 0.00104 0.00716 0.00820 -2.98665 D34 -0.82823 0.00031 -0.00026 0.00766 0.00740 -0.82083 D35 1.21689 0.00033 0.00016 0.00747 0.00763 1.22452 D36 1.16443 -0.00028 -0.00088 0.00587 0.00499 1.16942 D37 -2.95213 -0.00032 -0.00219 0.00638 0.00419 -2.94794 D38 -0.90701 -0.00030 -0.00177 0.00618 0.00441 -0.90260 D39 1.28901 -0.00026 -0.00716 -0.00400 -0.01116 1.27784 D40 -0.79907 -0.00004 -0.00632 -0.00306 -0.00939 -0.80846 D41 -2.89888 -0.00007 -0.00553 -0.00423 -0.00977 -2.90865 D42 -2.95477 -0.00023 -0.00697 -0.00604 -0.01300 -2.96777 D43 1.24034 -0.00001 -0.00613 -0.00509 -0.01123 1.22912 D44 -0.85947 -0.00005 -0.00534 -0.00627 -0.01161 -0.87108 D45 -0.83950 -0.00015 -0.00695 -0.00339 -0.01034 -0.84984 D46 -2.92758 0.00007 -0.00611 -0.00245 -0.00856 -2.93614 D47 1.25579 0.00004 -0.00532 -0.00362 -0.00894 1.24685 D48 -3.04172 -0.00014 -0.00894 -0.00141 -0.01035 -3.05207 D49 0.08956 -0.00004 -0.00541 -0.00348 -0.00889 0.08067 D50 1.18658 -0.00010 -0.00802 -0.00117 -0.00919 1.17740 D51 -1.96532 -0.00000 -0.00448 -0.00324 -0.00772 -1.97304 D52 -0.93350 -0.00035 -0.00902 -0.00272 -0.01174 -0.94525 D53 2.19778 -0.00025 -0.00549 -0.00479 -0.01028 2.18750 D54 1.12172 -0.00004 0.00036 -0.00245 -0.00210 1.11962 D55 -0.97615 -0.00003 0.00079 -0.00282 -0.00203 -0.97819 D56 -3.07098 -0.00005 -0.00002 -0.00205 -0.00207 -3.07306 D57 -1.06081 0.00004 0.00164 -0.00271 -0.00106 -1.06187 D58 3.12451 0.00006 0.00208 -0.00308 -0.00100 3.12351 D59 1.02968 0.00004 0.00126 -0.00230 -0.00104 1.02864 D60 -3.12676 -0.00003 0.00051 -0.00207 -0.00156 -3.12832 D61 1.05855 -0.00001 0.00095 -0.00244 -0.00150 1.05706 D62 -1.03627 -0.00004 0.00013 -0.00167 -0.00154 -1.03781 D63 1.79107 -0.00000 0.00083 -0.00250 -0.00167 1.78940 D64 -1.34419 0.00003 0.00344 -0.00433 -0.00089 -1.34508 D65 -2.32098 -0.00008 -0.00078 -0.00168 -0.00245 -2.32343 D66 0.82695 -0.00004 0.00183 -0.00351 -0.00167 0.82527 D67 -0.23632 -0.00001 0.00073 -0.00264 -0.00190 -0.23822 D68 2.91161 0.00002 0.00334 -0.00446 -0.00112 2.91049 D69 0.00200 -0.00010 -0.00011 -0.00087 -0.00098 0.00102 D70 3.12970 0.00002 0.00168 -0.00146 0.00021 3.12992 D71 -3.12974 -0.00019 -0.00348 0.00111 -0.00237 -3.13211 D72 -0.00204 -0.00007 -0.00169 0.00052 -0.00118 -0.00322 D73 -3.13291 -0.00001 -0.00172 0.00191 0.00019 -3.13273 D74 0.01593 -0.00005 -0.00232 0.00218 -0.00015 0.01578 D75 -0.00100 0.00009 0.00160 -0.00004 0.00156 0.00057 D76 -3.13534 0.00004 0.00100 0.00023 0.00122 -3.13412 D77 3.13149 0.00013 0.00239 -0.00111 0.00127 3.13276 D78 -0.00730 0.00011 0.00199 -0.00102 0.00098 -0.00632 D79 0.00355 0.00001 0.00063 -0.00053 0.00009 0.00364 D80 -3.13524 -0.00001 0.00024 -0.00044 -0.00020 -3.13544 D81 0.00231 -0.00005 -0.00048 -0.00039 -0.00087 0.00144 D82 -3.13990 -0.00004 -0.00072 0.00021 -0.00051 -3.14041 D83 3.13649 0.00000 0.00013 -0.00065 -0.00052 3.13597 D84 -0.00573 0.00001 -0.00011 -0.00005 -0.00016 -0.00589 D85 0.00548 0.00000 -0.00006 0.00032 0.00027 0.00575 D86 3.13926 0.00001 -0.00023 0.00075 0.00051 3.13978 D87 -3.13562 -0.00000 -0.00040 0.00029 -0.00011 -3.13574 D88 -0.00184 0.00000 -0.00058 0.00071 0.00013 -0.00171 D89 -3.08915 -0.00004 0.00183 -0.00398 -0.00216 -3.09130 D90 0.05220 -0.00003 0.00207 -0.00414 -0.00207 0.05013 D91 0.05194 -0.00003 0.00218 -0.00395 -0.00176 0.05017 D92 -3.08991 -0.00003 0.00243 -0.00410 -0.00167 -3.09158 D93 3.14112 -0.00001 -0.00019 -0.00015 -0.00034 3.14078 D94 -0.00209 0.00004 0.00062 0.00007 0.00069 -0.00140 D95 -0.00330 0.00001 0.00021 -0.00025 -0.00004 -0.00334 D96 3.13668 0.00007 0.00102 -0.00003 0.00098 3.13766 D97 3.13926 0.00003 0.00013 0.00059 0.00072 3.13998 D98 -0.00070 -0.00002 -0.00069 0.00038 -0.00031 -0.00102 D99 -0.00173 0.00002 0.00037 0.00001 0.00037 -0.00135 D100 3.14150 -0.00003 -0.00045 -0.00021 -0.00066 3.14084 D101 -3.14047 -0.00000 0.00018 -0.00020 -0.00002 -3.14049 D102 0.00569 -0.00000 0.00047 -0.00064 -0.00017 0.00553 D103 0.00137 -0.00000 -0.00007 -0.00004 -0.00011 0.00127 D104 -3.13565 -0.00001 0.00023 -0.00049 -0.00025 -3.13591 D105 3.14110 -0.00000 -0.00022 0.00020 -0.00001 3.14108 D106 0.00066 0.00000 0.00012 -0.00005 0.00007 0.00073 D107 -0.00074 0.00000 0.00002 0.00005 0.00007 -0.00067 D108 -3.14117 0.00001 0.00036 -0.00021 0.00015 -3.14102 D109 -0.00111 0.00000 0.00006 0.00001 0.00007 -0.00104 D110 -3.14040 -0.00000 0.00009 -0.00013 -0.00004 -3.14044 D111 3.13597 0.00001 -0.00024 0.00045 0.00022 3.13619 D112 -0.00332 0.00000 -0.00021 0.00031 0.00011 -0.00321 D113 -0.00015 0.00000 0.00003 -0.00003 0.00000 -0.00015 D114 -3.14134 0.00000 0.00010 -0.00005 0.00005 -3.14129 D115 3.14026 -0.00000 -0.00032 0.00023 -0.00008 3.14018 D116 -0.00092 -0.00000 -0.00025 0.00021 -0.00004 -0.00096 D117 0.00020 -0.00000 -0.00001 0.00001 0.00000 0.00020 D118 -3.14029 -0.00000 -0.00009 -0.00002 -0.00010 -3.14039 D119 3.13950 0.00000 -0.00004 0.00015 0.00011 3.13961 D120 -0.00098 -0.00000 -0.00011 0.00012 0.00001 -0.00098 D121 0.00043 -0.00000 -0.00004 -0.00000 -0.00004 0.00040 D122 3.14091 0.00000 0.00004 0.00003 0.00007 3.14098 D123 -3.14157 -0.00000 -0.00010 0.00002 -0.00008 3.14153 D124 -0.00109 0.00000 -0.00003 0.00005 0.00002 -0.00106 Item Value Threshold Converged? Maximum Force 0.000789 0.000002 NO RMS Force 0.000187 0.000001 NO Maximum Displacement 0.076177 0.000006 NO RMS Displacement 0.013636 0.000004 NO Predicted change in Energy=-1.906661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746136 -1.480645 2.590167 2 9 0 -3.551325 -1.018629 1.738875 3 9 0 -6.965858 -0.995470 -1.472245 4 8 0 -0.816495 0.364217 -1.224507 5 7 0 -2.223274 1.999931 0.833737 6 7 0 1.592958 -1.031552 0.201216 7 7 0 -2.000913 2.775921 -0.261659 8 7 0 -3.884575 3.437912 0.819104 9 7 0 8.773002 0.647986 -1.712016 10 6 0 -1.523264 -0.160882 -0.123007 11 6 0 -0.847224 -1.517457 0.241036 12 6 0 -1.405916 0.826395 1.060623 13 6 0 -2.991492 -0.397179 -0.481748 14 6 0 -0.756979 -2.427202 -0.979445 15 6 0 0.508713 -1.325543 0.855227 16 6 0 -3.939137 -0.813239 0.453182 17 6 0 -3.455671 -0.192395 -1.783068 18 6 0 2.679002 -0.904324 1.038875 19 6 0 -5.275669 -1.020836 0.155703 20 6 0 -4.786528 -0.389179 -2.135656 21 6 0 -3.353722 2.400163 1.446653 22 6 0 2.402732 -1.109688 2.371717 23 6 0 -5.675985 -0.801171 -1.154606 24 6 0 3.986219 -0.574608 0.468035 25 6 0 -3.025887 3.619155 -0.213500 26 6 0 5.138110 -0.491301 1.266461 27 6 0 4.104287 -0.333841 -0.909838 28 6 0 6.366839 -0.177401 0.713372 29 6 0 5.328956 -0.019592 -1.474378 30 6 0 6.473458 0.061889 -0.666466 31 6 0 7.736150 0.383905 -1.240880 32 1 0 -1.491549 -1.982713 0.995957 33 1 0 -0.360725 1.135538 1.154648 34 1 0 -1.727581 0.378833 2.002069 35 1 0 -0.107146 -1.981838 -1.734026 36 1 0 -1.745305 -2.584326 -1.419020 37 1 0 -0.346100 -3.400085 -0.700876 38 1 0 -1.056853 1.305609 -1.292492 39 1 0 -2.736751 0.124700 -2.531007 40 1 0 -5.975320 -1.339026 0.918362 41 1 0 -5.135896 -0.228361 -3.148827 42 1 0 -3.733048 1.915899 2.336118 43 1 0 3.074108 -1.069329 3.217713 44 1 0 -3.145436 4.397386 -0.954008 45 1 0 5.075674 -0.678074 2.334254 46 1 0 3.215062 -0.397385 -1.527486 47 1 0 7.251168 -0.116561 1.338852 48 1 0 5.410654 0.165211 -2.540416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.405261 0.000000 3 F 8.730031 4.687309 0.000000 4 O 4.516312 4.263003 6.302760 0.000000 5 N 4.900699 3.419752 6.064823 2.981770 0.000000 6 N 2.574079 5.369191 8.720958 3.128310 4.914631 7 N 5.813565 4.561198 6.351346 2.854161 1.360697 8 N 6.983720 4.562653 5.865106 4.799694 2.197254 9 N 9.352563 12.906405 15.826249 9.606073 11.367792 10 C 3.775350 2.883638 5.669110 1.410161 2.464647 11 C 2.838762 3.131216 6.375381 2.385258 3.823196 12 C 3.506175 2.909797 6.375544 2.404754 1.448012 13 C 4.957865 2.372927 4.139399 2.421162 2.840210 14 C 3.987162 4.145083 6.390844 2.802788 5.003714 15 C 1.757966 4.166406 7.835515 2.989442 4.303834 16 C 5.192679 1.358525 3.591868 3.735229 3.317067 17 C 6.199996 3.618825 3.614271 2.754461 3.629430 18 C 2.544529 6.270570 9.966813 4.353228 5.701674 19 C 6.511542 2.340898 2.346827 4.869043 4.347629 20 C 7.357654 4.115085 2.357367 4.142338 4.592974 21 C 5.759959 3.436944 5.753070 4.209239 1.346761 22 C 1.711620 5.988287 10.127170 5.046647 5.782304 23 C 7.465162 3.596345 1.342542 4.997765 4.870410 24 C 3.977749 7.656811 11.130580 5.178046 6.731998 25 C 6.935176 5.059338 6.196981 4.061793 2.088727 26 C 4.692594 8.718230 12.420175 6.511080 7.783538 27 C 4.984213 8.129761 11.104151 4.980000 6.965958 28 C 6.067381 10.006463 13.535397 7.459827 8.862579 29 C 6.297416 9.496445 12.333482 6.162492 8.151199 30 C 6.766631 10.365783 13.504907 7.317529 9.035472 31 C 8.186194 11.758109 14.768386 8.552683 10.300762 32 H 2.792993 2.392501 6.085617 3.300643 4.052554 33 H 3.182808 3.893801 7.420886 2.542251 2.078280 34 H 3.150046 2.312621 6.434215 3.352773 2.058803 35 H 4.435981 4.985096 6.934218 2.503350 5.189016 36 H 4.847574 3.960481 5.457240 3.097488 5.130183 37 H 3.963357 4.679443 7.085081 3.829548 5.919374 38 H 5.107742 4.562199 6.343785 0.973967 2.522592 39 H 6.397973 4.494734 4.501233 2.334886 3.886084 40 H 6.927695 2.579079 2.610402 5.840069 5.023310 41 H 8.312796 5.198560 2.597719 4.765646 5.413822 42 H 5.627089 3.000196 5.781934 4.857164 2.131579 43 H 2.445905 6.788659 11.081610 6.076608 6.570080 44 H 7.890295 6.062144 6.629261 4.665146 3.129569 45 H 4.410728 8.654223 12.632842 6.961955 7.918201 46 H 4.921801 7.539168 10.198622 4.114036 6.395154 47 H 6.763281 10.847470 14.518904 8.478747 9.721097 48 H 7.126672 10.001544 12.476627 6.367779 8.545639 6 7 8 9 10 6 N 0.000000 7 N 5.256140 0.000000 8 N 7.096567 2.270345 0.000000 9 N 7.618027 11.077404 13.206230 0.000000 10 C 3.251773 2.978622 4.406210 10.449512 0.000000 11 C 2.488409 4.474013 5.840835 10.052477 1.558798 12 C 3.630949 2.429630 3.608615 10.551290 1.545790 13 C 4.678253 3.331404 4.147016 11.874731 1.529779 14 C 2.977249 5.397692 6.885943 10.040617 2.541040 15 C 1.299903 4.936362 6.480185 8.876036 2.538170 16 C 5.542132 4.141230 4.267220 12.977740 2.567880 17 C 5.489101 3.638943 4.487136 12.257721 2.547742 18 C 1.377443 6.094029 7.872983 6.863956 4.422863 19 C 6.868787 5.031261 4.717593 14.270196 3.859759 20 C 6.824329 4.614042 4.918410 13.605735 3.840803 21 C 6.147961 2.211248 1.323838 12.653250 3.517579 22 C 2.317955 6.436203 7.913375 7.768309 4.747350 23 C 7.397896 5.205680 5.007445 14.532171 4.326576 24 C 2.451058 6.899583 8.841548 5.400060 5.556519 25 C 6.567708 1.328132 1.355163 12.259167 4.068752 26 C 3.740951 7.998471 9.851278 4.835467 6.812760 27 C 2.833375 6.882167 9.002071 4.837806 5.684923 28 C 4.876660 8.927041 10.870748 3.514739 7.934326 29 C 4.217743 7.938044 10.104630 3.516189 6.985634 30 C 5.076196 8.907570 10.995149 2.593181 8.018263 31 C 6.466990 10.074274 12.190641 1.169089 9.342547 32 H 3.324230 4.948298 5.927987 10.936851 2.138260 33 H 3.069558 2.717903 4.222681 9.585428 2.159770 34 H 4.032151 3.308354 3.925557 11.141325 2.202042 35 H 2.745644 5.328273 7.082453 9.261397 2.813655 36 H 4.022471 5.489724 6.771486 11.007655 2.757178 37 H 3.191186 6.408929 7.847889 10.028325 3.494579 38 H 3.836012 2.028715 4.123296 9.860756 1.932830 39 H 5.248652 3.566563 4.849549 11.550714 2.711563 40 H 7.608395 5.841332 5.215382 15.112250 4.721576 41 H 7.559457 5.214362 5.545435 14.010348 4.712881 42 H 6.450706 3.238576 2.154256 13.205918 3.904287 43 H 3.360727 7.255881 8.630864 7.728440 5.755130 44 H 7.297964 2.102006 2.147287 12.517257 4.909156 45 H 4.099282 8.291377 9.976126 5.639235 7.060568 46 H 2.453936 6.235269 8.403621 5.658405 4.947750 47 H 5.843523 9.824922 11.700820 3.494038 8.895485 48 H 4.850112 8.181678 10.411447 3.496384 7.350471 11 12 13 14 15 11 C 0.000000 12 C 2.545094 0.000000 13 C 2.524940 2.527863 0.000000 14 C 1.524911 3.894726 3.059696 0.000000 15 C 1.500876 2.887703 3.860155 2.486293 0.000000 16 C 3.178185 3.078083 1.394716 3.844922 4.495272 17 C 3.557637 3.650480 1.396722 3.594873 4.894994 18 C 3.666981 4.436487 5.892707 4.265999 2.218402 19 C 4.457021 4.382480 2.452093 4.866722 5.834489 20 C 4.737066 4.808571 2.440826 4.661290 6.153189 21 C 4.804560 2.533715 3.416880 5.994371 5.398988 22 C 3.907466 4.469137 6.143906 4.790607 2.435907 23 C 5.077186 5.078356 2.796865 5.183751 6.524177 24 C 4.929773 5.602597 7.044290 5.293887 3.578668 25 C 5.598032 3.470908 4.025429 6.503311 6.171354 26 C 6.158629 6.678545 8.315979 6.598779 4.721905 27 C 5.219475 5.965836 7.108962 5.293290 4.126388 28 C 7.352657 7.844993 9.436894 7.660028 5.971264 29 C 6.582662 7.245717 8.387951 6.563547 5.510654 30 C 7.543890 8.102582 9.477876 7.653284 6.310206 31 C 8.915467 9.437695 10.782795 8.950079 7.716976 32 H 1.096141 2.811157 2.635784 2.153922 2.110149 33 H 2.847762 1.093999 3.456580 4.171869 2.627260 34 H 2.733530 1.090918 2.892925 4.207771 3.036636 35 H 2.159684 4.169297 3.521192 1.090883 2.741211 36 H 2.168074 4.230464 2.686088 1.093024 3.440543 37 H 2.163935 4.699917 4.007937 1.092210 2.730548 38 H 3.219527 2.426653 2.701781 3.757899 3.739874 39 H 3.735132 3.894009 2.129956 3.583161 4.909463 40 H 5.175711 5.058531 3.427918 5.658347 6.484355 41 H 5.616551 5.722301 3.426409 5.358735 7.006988 42 H 4.950281 2.868701 3.720297 6.221935 5.540083 43 H 4.943508 5.321412 7.136477 5.842704 3.496889 44 H 6.457188 4.453835 4.820227 7.230517 7.026952 45 H 6.337733 6.774701 8.549149 6.932525 4.843952 46 H 4.569945 5.435935 6.294035 4.494177 3.723322 47 H 8.291662 8.712731 10.406988 8.651242 6.867039 48 H 7.051871 7.737588 8.668935 6.870003 6.146687 16 17 18 19 20 16 C 0.000000 17 C 2.370654 0.000000 18 C 6.644630 6.790023 0.000000 19 C 1.384885 2.785236 8.004397 0.000000 20 C 2.756807 1.390764 8.128786 2.426639 0.000000 21 C 3.414037 4.142807 6.890550 4.130819 4.760914 22 C 6.632342 7.240480 1.376579 7.992275 8.515927 23 C 2.366806 2.386497 8.638739 1.387593 1.386842 24 C 7.928962 7.784297 1.464031 9.277890 9.152851 25 C 4.574343 4.144414 7.387561 5.169850 4.781348 26 C 9.119292 9.123708 2.503916 10.486228 10.492057 27 C 8.172168 7.611538 2.480800 9.465248 8.975093 28 C 10.328850 10.134799 3.772865 11.686333 11.513445 29 C 9.499627 8.791747 3.757851 10.775793 10.143811 30 C 10.509120 9.994952 4.270790 11.827521 11.364386 31 C 11.858133 11.219757 5.694871 13.161731 12.578384 32 H 2.766399 3.845256 4.307930 3.993845 4.816974 33 H 4.134589 4.469035 3.662565 5.459351 5.721765 34 H 2.951452 4.199983 4.689586 4.237579 5.202670 35 H 4.564391 3.796990 4.075860 5.586433 4.959283 36 H 3.384492 2.962974 5.332743 4.169859 3.818543 37 H 4.575318 4.596721 4.290315 5.540325 5.553517 38 H 3.980510 2.870367 4.927037 5.030708 4.182548 39 H 3.351246 1.084808 6.567597 3.869983 2.149875 40 H 2.153807 3.867961 8.666071 1.082777 3.412105 41 H 3.840415 2.165583 8.891930 3.401099 1.083714 42 H 3.322065 4.635680 7.123965 3.969673 5.140036 43 H 7.542799 8.271326 2.220511 8.893651 9.534714 44 H 5.455343 4.674364 8.124271 5.926760 5.196219 45 H 9.209969 9.485362 2.733722 10.583661 10.831740 46 H 7.434955 6.678774 2.670310 8.678383 8.024674 47 H 11.246898 11.152961 4.649221 12.615039 12.532065 48 H 9.865981 8.905794 4.627866 11.084821 10.220259 21 22 23 24 25 21 C 0.000000 22 C 6.805260 0.000000 23 C 4.733708 8.820193 0.000000 24 C 7.980081 2.533327 9.800127 0.000000 25 C 2.085552 7.649523 5.239082 8.198888 0.000000 26 C 8.972416 3.014347 11.086128 1.404022 9.259426 27 C 8.285513 3.777014 9.794490 1.403725 8.182325 28 C 10.083196 4.396977 12.202789 2.425967 10.173310 29 C 9.475048 4.954144 11.037293 2.425687 9.199657 30 C 10.320187 5.212865 12.189837 2.806881 10.153663 31 C 11.587639 6.612641 13.464665 4.230972 11.284670 32 H 4.783348 4.221411 4.850822 5.680440 5.932782 33 H 3.262296 3.762843 6.110277 4.721436 3.891436 34 H 2.653035 4.405885 5.191041 5.992480 4.134493 35 H 6.313391 4.890527 5.722034 4.856439 6.496320 36 H 5.970278 5.809514 4.324327 6.360056 6.447972 37 H 6.877540 4.716231 5.947092 5.302704 7.529178 38 H 3.738526 5.588275 5.078771 5.662795 3.223944 39 H 4.623869 7.209349 3.375028 7.394702 4.203053 40 H 4.597108 8.506268 2.162426 10.000970 5.879101 41 H 5.586029 9.385311 2.143998 9.819092 5.279362 42 H 1.081456 6.841289 4.831421 8.323427 3.146699 43 H 7.516051 1.080779 9.785357 2.938949 8.424075 44 H 3.129769 8.495321 5.785233 8.809281 1.080873 45 H 9.017655 2.707825 11.304224 2.163421 9.518011 46 H 7.734385 4.046114 8.908019 2.146671 7.537148 47 H 10.899964 5.055734 13.183221 3.409988 11.044602 48 H 9.884635 5.899323 11.214630 3.409857 9.408479 26 27 28 29 30 26 C 0.000000 27 C 2.414510 0.000000 28 C 1.383552 2.788983 0.000000 29 C 2.787675 1.384656 2.426594 0.000000 30 C 2.413582 2.414291 1.404486 1.403299 0.000000 31 C 3.715179 3.716877 2.451363 2.451920 1.424092 32 H 6.800725 6.137118 8.068040 7.515031 8.389600 33 H 5.735529 5.133956 6.868671 6.373270 7.153687 34 H 6.959595 6.557270 8.215216 7.876493 8.630097 35 H 6.223932 4.596885 7.152498 5.785242 6.972865 36 H 7.679451 6.288218 8.726240 7.525031 8.666998 37 H 6.512143 5.408463 7.579535 6.650737 7.648060 38 H 6.939358 5.428774 7.831604 6.524400 7.657959 39 H 8.764340 7.045442 9.669158 8.135903 9.397256 40 H 11.151150 10.293260 12.398399 11.629822 12.627206 41 H 11.185665 9.508164 12.133924 10.600023 11.875330 42 H 9.253983 8.776182 10.441404 10.019277 10.799334 43 H 2.898552 4.317278 4.231942 5.310556 5.284134 44 H 9.871518 8.657074 10.686075 9.570569 10.554730 45 H 1.085802 3.403854 2.131910 3.873426 3.392000 46 H 3.393092 1.084550 3.873440 2.148044 3.401387 47 H 2.147251 3.873845 1.084880 3.408602 2.158234 48 H 3.872673 2.148123 3.408638 1.085017 2.156830 31 32 33 34 35 31 C 0.000000 32 H 9.785435 0.000000 33 H 8.477198 3.320758 0.000000 34 H 10.003947 2.577766 1.777364 0.000000 35 H 8.207144 3.060944 4.257555 4.707121 0.000000 36 H 9.936806 2.501688 4.730562 4.525978 1.773637 37 H 8.940523 2.490028 4.900517 4.847126 1.770854 38 H 8.841329 4.029767 2.549905 3.487539 3.450247 39 H 10.555248 4.293157 4.500150 4.650999 3.462298 40 H 13.986966 4.530404 6.140275 4.708370 6.471773 41 H 13.027076 5.791222 6.571330 6.206209 5.510415 42 H 12.111334 4.692496 3.657512 2.548736 6.701163 43 H 6.612531 5.159040 4.573375 5.160541 5.955902 44 H 11.601691 6.873382 4.779194 5.186277 7.108737 45 H 4.581213 6.827997 5.851077 6.892872 6.716571 46 H 4.597041 5.570747 4.725457 6.122908 3.686491 47 H 2.672207 8.946240 7.716385 9.016829 8.189421 48 H 2.672929 8.047355 6.921260 8.463699 5.975466 36 37 38 39 40 36 H 0.000000 37 H 1.771713 0.000000 38 H 3.952413 4.795700 0.000000 39 H 3.091650 4.635591 2.398025 0.000000 40 H 4.990707 6.209510 6.006104 4.952673 0.000000 41 H 4.476484 6.244553 4.736838 2.502449 4.298865 42 H 6.189039 6.996745 4.549867 5.281090 4.199089 43 H 6.857204 5.699613 6.561031 8.260725 9.340873 44 H 7.135889 8.288602 3.746443 4.572723 6.664866 45 H 8.015400 6.783584 7.395687 9.238464 11.160918 46 H 5.422151 4.730896 4.604853 6.058359 9.556778 47 H 9.727911 8.524114 8.830048 10.714128 13.289516 48 H 7.747595 7.016799 6.684794 8.147511 11.994427 41 42 43 44 45 41 H 0.000000 42 H 6.053962 0.000000 43 H 10.423254 7.485063 0.000000 44 H 5.493333 4.162691 9.272052 0.000000 45 H 11.599250 9.182716 2.222577 10.205862 0.000000 46 H 8.508574 8.279792 4.794610 7.985903 4.295777 47 H 13.175399 11.215098 4.678217 11.563835 2.457417 48 H 10.571413 10.509651 6.335580 9.676500 4.958402 46 47 48 46 H 0.000000 47 H 4.958317 0.000000 48 H 2.482572 4.302976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2930173 0.0609121 0.0595117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1081237740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000044 -0.001965 0.000395 Rot= 1.000000 -0.000010 -0.000019 -0.000074 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1355 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3336 2919. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28140326 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000136070 -0.000023856 -0.000035010 2 9 0.000049983 0.000011914 0.000028179 3 9 0.000085751 0.000014316 0.000029639 4 8 0.000026725 -0.000224628 0.000027778 5 7 -0.000052509 -0.000147867 0.000033835 6 7 0.000029673 -0.000009618 0.000112938 7 7 -0.000076310 0.000148958 0.000158013 8 7 0.000090928 -0.000063779 -0.000086391 9 7 -0.000119909 -0.000027833 0.000056792 10 6 0.000081055 -0.000064716 -0.000088071 11 6 0.000031980 0.000105697 -0.000147468 12 6 0.000002869 0.000074479 -0.000076088 13 6 0.000035112 0.000024907 -0.000093657 14 6 0.000012666 0.000066849 -0.000020684 15 6 0.000176189 -0.000120686 0.000050567 16 6 0.000007475 0.000038633 0.000020728 17 6 0.000082139 -0.000036383 0.000129771 18 6 -0.000059968 0.000060499 -0.000108754 19 6 0.000004315 0.000015083 -0.000067479 20 6 -0.000044604 -0.000035891 0.000050745 21 6 0.000125897 0.000244995 -0.000120286 22 6 0.000024893 -0.000025910 0.000005059 23 6 -0.000115389 -0.000001513 -0.000078811 24 6 0.000039917 0.000002084 -0.000067391 25 6 -0.000209243 -0.000007930 0.000085184 26 6 -0.000054687 0.000039029 -0.000168836 27 6 -0.000067988 -0.000063600 0.000133072 28 6 -0.000153383 -0.000011875 -0.000137479 29 6 0.000068090 -0.000020359 0.000235535 30 6 0.000012839 0.000000251 0.000010940 31 6 0.000277420 0.000072355 -0.000107527 32 1 -0.000041241 -0.000088137 0.000088534 33 1 0.000005123 -0.000031315 -0.000021892 34 1 -0.000038860 0.000006931 0.000037884 35 1 -0.000036141 0.000027997 0.000088389 36 1 -0.000076505 0.000019364 -0.000024639 37 1 -0.000000341 -0.000022764 0.000009440 38 1 0.000041194 0.000122106 -0.000020554 39 1 0.000060456 0.000001413 0.000007292 40 1 0.000002360 0.000001761 -0.000021310 41 1 -0.000009583 0.000006374 0.000024568 42 1 -0.000040261 -0.000103307 0.000019600 43 1 0.000000525 -0.000011795 -0.000017313 44 1 -0.000018285 0.000031599 0.000001418 45 1 -0.000028438 -0.000010218 0.000065259 46 1 -0.000085292 -0.000008317 0.000031650 47 1 0.000046394 0.000013275 -0.000034470 48 1 0.000043038 0.000011429 0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277420 RMS 0.000079867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425236 RMS 0.000077462 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-05 DEPred=-1.91D-05 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 4.2426D-01 1.3687D-01 Trust test= 5.30D-01 RLast= 4.56D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00247 0.00342 0.00450 0.00715 0.00745 Eigenvalues --- 0.01089 0.01156 0.01265 0.01436 0.01630 Eigenvalues --- 0.01674 0.01713 0.01758 0.01759 0.01801 Eigenvalues --- 0.01955 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02144 0.02154 0.02171 0.02173 0.02188 Eigenvalues --- 0.02209 0.02215 0.02229 0.02234 0.02242 Eigenvalues --- 0.02257 0.02259 0.02270 0.02342 0.02399 Eigenvalues --- 0.02458 0.02518 0.02584 0.03879 0.04461 Eigenvalues --- 0.04869 0.05388 0.05610 0.05658 0.05701 Eigenvalues --- 0.06056 0.06462 0.07334 0.09227 0.12699 Eigenvalues --- 0.14646 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16030 0.16128 0.16889 Eigenvalues --- 0.17054 0.18516 0.19486 0.21758 0.22140 Eigenvalues --- 0.22269 0.22527 0.23191 0.23610 0.23790 Eigenvalues --- 0.23939 0.24172 0.24624 0.24843 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25501 Eigenvalues --- 0.26190 0.26528 0.28329 0.28918 0.29537 Eigenvalues --- 0.30069 0.31826 0.32469 0.33440 0.34211 Eigenvalues --- 0.34321 0.34494 0.34551 0.34794 0.34990 Eigenvalues --- 0.35232 0.35344 0.35379 0.35420 0.35485 Eigenvalues --- 0.35546 0.35661 0.35802 0.35894 0.35919 Eigenvalues --- 0.36472 0.38940 0.41405 0.41821 0.42202 Eigenvalues --- 0.42806 0.42978 0.44068 0.45060 0.45383 Eigenvalues --- 0.46285 0.46681 0.46905 0.47068 0.47235 Eigenvalues --- 0.47592 0.47989 0.48313 0.48925 0.50795 Eigenvalues --- 0.52477 0.52818 0.54337 0.55615 0.58020 Eigenvalues --- 0.60744 0.64106 1.22234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.34526145D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38411 0.64853 0.00166 -0.03429 Iteration 1 RMS(Cart)= 0.01326097 RMS(Int)= 0.00002887 Iteration 2 RMS(Cart)= 0.00006190 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32207 -0.00007 0.00022 -0.00077 -0.00055 3.32153 R2 3.23449 0.00010 0.00000 -0.00001 -0.00001 3.23448 R3 2.56724 0.00004 0.00002 -0.00016 -0.00014 2.56710 R4 2.53704 -0.00009 -0.00008 0.00036 0.00028 2.53732 R5 2.66482 -0.00001 0.00024 -0.00020 0.00004 2.66486 R6 1.84053 0.00011 0.00008 -0.00005 0.00003 1.84056 R7 2.57135 0.00002 0.00044 -0.00071 -0.00027 2.57108 R8 2.73635 0.00018 0.00004 0.00030 0.00034 2.73669 R9 2.54501 -0.00004 -0.00017 0.00007 -0.00010 2.54491 R10 2.45646 -0.00011 0.00001 0.00011 0.00011 2.45658 R11 2.60299 -0.00018 0.00027 -0.00055 -0.00028 2.60271 R12 2.50981 0.00010 -0.00011 0.00024 0.00012 2.50993 R13 2.50169 -0.00008 0.00031 -0.00037 -0.00006 2.50163 R14 2.56089 -0.00021 0.00013 -0.00031 -0.00018 2.56071 R15 2.20926 -0.00013 0.00002 -0.00006 -0.00003 2.20923 R16 2.94570 -0.00002 0.00072 -0.00141 -0.00069 2.94501 R17 2.92112 0.00009 0.00008 0.00007 0.00014 2.92126 R18 2.89086 -0.00017 -0.00003 -0.00023 -0.00027 2.89060 R19 2.88166 -0.00011 0.00015 -0.00046 -0.00031 2.88135 R20 2.83624 0.00000 0.00015 -0.00020 -0.00005 2.83619 R21 2.07141 0.00012 -0.00013 0.00033 0.00020 2.07160 R22 2.06736 -0.00001 -0.00002 -0.00002 -0.00004 2.06732 R23 2.06154 0.00004 0.00001 -0.00003 -0.00001 2.06152 R24 2.63563 -0.00005 -0.00018 0.00035 0.00017 2.63580 R25 2.63942 -0.00018 0.00022 -0.00058 -0.00036 2.63906 R26 2.06147 -0.00008 -0.00002 -0.00005 -0.00007 2.06140 R27 2.06552 0.00008 -0.00003 0.00015 0.00012 2.06564 R28 2.06398 0.00002 -0.00004 0.00010 0.00006 2.06404 R29 2.61705 0.00003 -0.00007 0.00019 0.00012 2.61717 R30 2.62816 0.00006 -0.00006 0.00022 0.00016 2.62832 R31 2.04999 0.00003 -0.00005 0.00011 0.00007 2.05006 R32 2.60136 0.00004 -0.00011 0.00025 0.00014 2.60149 R33 2.76662 -0.00002 0.00010 -0.00021 -0.00011 2.76651 R34 2.62217 -0.00002 0.00012 -0.00028 -0.00016 2.62201 R35 2.04615 -0.00001 0.00003 -0.00008 -0.00005 2.04610 R36 2.62075 -0.00005 0.00013 -0.00033 -0.00019 2.62056 R37 2.04792 -0.00002 0.00006 -0.00014 -0.00009 2.04784 R38 2.04366 0.00007 0.00001 0.00004 0.00005 2.04371 R39 2.04238 -0.00001 0.00005 -0.00011 -0.00006 2.04231 R40 2.65322 -0.00011 0.00009 -0.00017 -0.00009 2.65313 R41 2.65266 -0.00021 0.00036 -0.00083 -0.00047 2.65218 R42 2.04255 0.00003 0.00009 -0.00012 -0.00003 2.04252 R43 2.61453 0.00005 -0.00013 0.00027 0.00015 2.61468 R44 2.05187 0.00007 -0.00004 0.00009 0.00005 2.05192 R45 2.61662 0.00011 -0.00018 0.00045 0.00027 2.61689 R46 2.04950 0.00005 -0.00010 0.00023 0.00013 2.04963 R47 2.65409 -0.00013 0.00019 -0.00043 -0.00024 2.65385 R48 2.05013 0.00002 0.00001 -0.00003 -0.00002 2.05011 R49 2.65185 -0.00009 0.00009 -0.00022 -0.00012 2.65173 R50 2.05039 0.00001 0.00005 -0.00011 -0.00007 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Maximum Force 0.000425 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.089362 0.000006 NO RMS Displacement 0.013257 0.000004 NO Predicted change in Energy=-6.737322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749329 -1.471399 2.594562 2 9 0 -3.554753 -1.013589 1.734479 3 9 0 -6.956981 -0.987760 -1.489585 4 8 0 -0.808277 0.367046 -1.220132 5 7 0 -2.234817 1.998880 0.839489 6 7 0 1.595758 -1.031254 0.203741 7 7 0 -2.026637 2.776816 -0.257139 8 7 0 -3.912051 3.418969 0.833736 9 7 0 8.775743 0.631621 -1.722685 10 6 0 -1.519066 -0.155891 -0.120162 11 6 0 -0.845165 -1.512361 0.246659 12 6 0 -1.404725 0.833300 1.062263 13 6 0 -2.986006 -0.391634 -0.483896 14 6 0 -0.757308 -2.424321 -0.972134 15 6 0 0.511514 -1.321590 0.859504 16 6 0 -3.937464 -0.807249 0.447488 17 6 0 -3.444916 -0.187251 -1.786941 18 6 0 2.682226 -0.902669 1.040397 19 6 0 -5.273011 -1.014042 0.144780 20 6 0 -4.774649 -0.383006 -2.144639 21 6 0 -3.366028 2.387401 1.458389 22 6 0 2.406300 -1.103344 2.374100 23 6 0 -5.668096 -0.794069 -1.166976 24 6 0 3.989361 -0.576642 0.467403 25 6 0 -3.060684 3.608654 -0.203281 26 6 0 5.141753 -0.488835 1.264540 27 6 0 4.106842 -0.344045 -0.911669 28 6 0 6.370346 -0.178612 0.708886 29 6 0 5.331436 -0.033491 -1.478754 30 6 0 6.476530 0.052450 -0.672257 31 6 0 7.739099 0.370756 -1.249345 32 1 0 -1.489885 -1.975365 1.002779 33 1 0 -0.361996 1.152079 1.151084 34 1 0 -1.717776 0.383416 2.005496 35 1 0 -0.107556 -1.981200 -1.728050 36 1 0 -1.746362 -2.580614 -1.410529 37 1 0 -0.347631 -3.397367 -0.692247 38 1 0 -1.048349 1.308372 -1.290261 39 1 0 -2.722946 0.128869 -2.532402 40 1 0 -5.975755 -1.331974 0.904662 41 1 0 -5.119879 -0.222141 -3.159172 42 1 0 -3.735813 1.898729 2.349493 43 1 0 3.077988 -1.061053 3.219709 44 1 0 -3.192724 4.385330 -0.943276 45 1 0 5.079867 -0.668993 2.333529 46 1 0 3.217170 -0.410897 -1.528443 47 1 0 7.255054 -0.114215 1.333455 48 1 0 5.412586 0.145005 -2.545871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412988 0.000000 3 F 8.735067 4.687261 0.000000 4 O 4.511974 4.263685 6.301958 0.000000 5 N 4.901862 3.408549 6.053383 2.989972 0.000000 6 N 2.574140 5.373197 8.718865 3.124427 4.925362 7 N 5.821127 4.546300 6.324496 2.866835 1.360557 8 N 6.981738 4.537242 5.838552 4.813108 2.197680 9 N 9.353322 12.911229 15.817564 9.600833 11.387123 10 C 3.774374 2.884331 5.669061 1.410184 2.465009 11 C 2.838439 3.131174 6.375269 2.384325 3.822485 12 C 3.507068 2.912988 6.376186 2.404676 1.448192 13 C 4.959387 2.373076 4.139496 2.420773 2.833759 14 C 3.987398 4.140244 6.384936 2.802826 5.002971 15 C 1.757676 4.170729 7.836331 2.986340 4.309090 16 C 5.197793 1.358451 3.591980 3.735202 3.305606 17 C 6.199863 3.618743 3.614393 2.753250 3.625141 18 C 2.544597 6.276461 9.966061 4.348078 5.712851 19 C 6.517606 2.340845 2.346827 4.868700 4.334853 20 C 7.359277 4.115014 2.357414 4.141183 4.585755 21 C 5.754771 3.417393 5.742579 4.218814 1.346708 22 C 1.711613 5.995943 10.129781 5.041235 5.789542 23 C 7.469357 3.596228 1.342690 4.996885 4.859411 24 C 3.977839 7.662249 11.127499 5.172586 6.746269 25 C 6.939097 5.036283 6.161390 4.076192 2.088252 26 C 4.693376 8.724989 12.418273 6.504535 7.796357 27 C 4.983721 8.133291 11.097591 4.975861 6.983730 28 C 6.068188 10.012823 13.531654 7.453287 8.877351 29 C 6.297236 9.499991 12.325419 6.158197 8.170249 30 C 6.767204 10.370895 13.498492 7.312151 9.053261 31 C 8.186943 11.763109 14.760693 8.547427 10.319545 32 H 2.793176 2.392505 6.089039 3.300426 4.046753 33 H 3.193949 3.901815 7.419291 2.537343 2.078851 34 H 3.142284 2.323695 6.445540 3.351437 2.058307 35 H 4.436116 4.980818 6.925201 2.502649 5.192161 36 H 4.847638 3.951826 5.449219 3.099187 5.125714 37 H 3.964315 4.675151 7.079934 3.829056 5.918376 38 H 5.103981 4.563181 6.342231 0.973985 2.533840 39 H 6.395570 4.494818 4.501265 2.333396 3.886497 40 H 6.935558 2.578995 2.610308 5.839884 5.009337 41 H 8.313466 5.198445 2.597814 4.764130 5.407939 42 H 5.615544 2.982050 5.783275 4.864026 2.131463 43 H 2.445781 6.797163 11.085281 6.070808 6.576818 44 H 7.896668 6.037364 6.583174 4.680688 3.129054 45 H 4.411978 8.662233 12.633429 6.955007 7.928071 46 H 4.920780 7.541144 10.190566 4.111506 6.413914 47 H 6.764377 10.854567 14.516012 8.471701 9.734825 48 H 7.126204 10.003845 12.466158 6.364434 8.566229 6 7 8 9 10 6 N 0.000000 7 N 5.275941 0.000000 8 N 7.108961 2.270936 0.000000 9 N 7.617641 11.110405 13.239513 0.000000 10 C 3.251661 2.979456 4.406350 10.448509 0.000000 11 C 2.488255 4.477357 5.836819 10.051708 1.558432 12 C 3.635453 2.429989 3.608960 10.556445 1.545865 13 C 4.677020 3.318264 4.136956 11.870989 1.529637 14 C 2.976616 5.401318 6.881686 10.038983 2.540061 15 C 1.299964 4.948336 6.483941 8.875822 2.538081 16 C 5.543117 4.122290 4.243907 12.977119 2.568101 17 C 5.484848 3.624569 4.482296 12.248232 2.547163 18 C 1.377295 6.115194 7.886935 6.864373 4.422152 19 C 6.869044 5.007104 4.688119 14.267555 3.859887 20 C 6.820352 4.593332 4.906099 13.594875 3.840431 21 C 6.154727 2.211028 1.323807 12.673776 3.517303 22 C 2.317894 6.452131 7.921211 7.769399 4.746315 23 C 7.395857 5.180661 4.983596 14.524665 4.326378 24 C 2.450617 6.925523 8.861795 5.400540 5.555630 25 C 6.586112 1.328198 1.355068 12.299282 4.068820 26 C 3.740801 8.022830 9.870556 4.835785 6.811369 27 C 2.832302 6.912868 9.028253 4.838214 5.684428 28 C 4.876357 8.954165 10.894304 3.514961 7.932884 29 C 4.216824 7.970659 10.134551 3.516408 6.984993 30 C 5.075797 8.938587 11.023796 2.593303 8.017341 31 C 6.466663 10.106592 12.222116 1.169073 9.341629 32 H 3.324305 4.945576 5.915598 10.936528 2.138302 33 H 3.081753 2.719171 4.224025 9.593107 2.160014 34 H 4.028290 3.308062 3.924595 11.138891 2.201989 35 H 2.745085 5.337149 7.085107 9.259582 2.812368 36 H 4.021959 5.487342 6.761799 11.005934 2.756084 37 H 3.190306 6.413183 7.841948 10.026490 3.493810 38 H 3.833692 2.044680 4.143280 9.856864 1.932556 39 H 5.242477 3.559956 4.854854 11.538121 2.710963 40 H 7.609832 5.816138 5.180286 15.111762 4.721813 41 H 7.554048 5.194582 5.537133 13.995739 4.712307 42 H 6.450947 3.238341 2.153998 13.218443 3.903156 43 H 3.360649 7.271513 8.638525 7.730253 5.753865 44 H 7.320149 2.101871 2.146871 12.567498 4.909311 45 H 4.099542 8.311893 9.990766 5.639501 7.059021 46 H 2.452403 6.266997 8.430513 5.658825 4.947749 47 H 5.843359 9.850778 11.723367 3.494103 8.893813 48 H 4.848930 8.216250 10.444588 3.496463 7.349993 11 12 13 14 15 11 C 0.000000 12 C 2.545671 0.000000 13 C 2.524468 2.528145 0.000000 14 C 1.524745 3.894870 3.055698 0.000000 15 C 1.500849 2.890784 3.860335 2.486127 0.000000 16 C 3.178023 3.079629 1.394807 3.839745 4.497523 17 C 3.556706 3.649913 1.396531 3.590492 4.893234 18 C 3.666637 4.440409 5.891814 4.265689 2.218154 19 C 4.456964 4.383844 2.452146 4.860860 5.836621 20 C 4.736517 4.808327 2.440776 4.656261 6.152181 21 C 4.799081 2.533546 3.411733 5.988784 5.399130 22 C 3.907086 4.471623 6.144236 4.790687 2.435538 23 C 5.076907 5.078796 2.796813 5.177985 6.524759 24 C 4.929192 5.606956 7.042367 5.293114 3.578283 25 C 5.597836 3.470792 4.010813 6.503343 6.180406 26 C 6.158479 6.681716 8.314261 6.599071 4.721933 27 C 5.218146 5.971592 7.105894 5.290667 4.125413 28 C 7.352288 7.848603 9.434481 7.659797 5.971181 29 C 6.581375 7.251479 8.384381 6.560910 5.509837 30 C 7.543225 8.107556 9.474823 7.651976 6.309968 31 C 8.914805 9.442827 10.779380 8.948645 7.716817 32 H 1.096246 2.810585 2.637572 2.153721 2.110343 33 H 2.854939 1.093980 3.455667 4.177914 2.639522 34 H 2.729272 1.090911 2.899341 4.203828 3.031514 35 H 2.159480 4.170119 3.515695 1.090845 2.741125 36 H 2.167855 4.229211 2.680858 1.093090 3.440378 37 H 2.163870 4.700457 4.004855 1.092241 2.730369 38 H 3.218686 2.426327 2.700881 3.757514 3.737829 39 H 3.734016 3.893012 2.129906 3.580077 4.906179 40 H 5.175757 5.060392 3.427964 5.652236 6.487435 41 H 5.615830 5.721612 3.426258 5.353948 7.005080 42 H 4.940981 2.868114 3.719687 6.212364 5.534466 43 H 4.943059 5.323332 7.137005 5.842906 3.496461 44 H 6.458307 4.453768 4.803451 7.232111 7.038489 45 H 6.338162 6.776646 8.548281 6.934061 4.844428 46 H 4.568017 5.442582 6.290536 4.489970 3.721858 47 H 8.291531 8.715681 10.404760 8.651606 6.867148 48 H 7.050144 7.743907 8.664644 6.866271 6.145567 16 17 18 19 20 16 C 0.000000 17 C 2.370585 0.000000 18 C 6.646875 6.785834 0.000000 19 C 1.384948 2.785150 8.006269 0.000000 20 C 2.756807 1.390847 8.125238 2.426523 0.000000 21 C 3.399153 4.143334 6.897873 4.114847 4.758275 22 C 6.636479 7.238109 1.376651 7.996853 8.514923 23 C 2.366803 2.386444 8.637834 1.387510 1.386740 24 C 7.930204 7.778314 1.463973 9.278305 9.147028 25 C 4.548894 4.130921 7.408089 5.136619 4.758140 26 C 9.121466 9.117751 2.504151 10.487946 10.486597 27 C 8.171458 7.603929 2.480353 9.462908 8.966750 28 C 10.330269 10.127616 3.773114 11.686913 11.506315 29 C 9.498506 8.783108 3.757646 10.772727 10.134027 30 C 10.509243 9.986745 4.271086 11.826101 11.355463 31 C 11.857869 11.210825 5.695305 13.159646 12.568357 32 H 2.768301 3.847342 4.307969 3.996543 4.819909 33 H 4.137388 4.464324 3.674443 5.461025 5.717498 34 H 2.961771 4.206097 4.684597 4.249100 5.211094 35 H 4.558434 3.789419 4.075587 5.578962 4.950709 36 H 3.376090 2.958878 5.332442 4.160576 3.812993 37 H 4.571063 4.593079 4.290176 5.535361 5.549261 38 H 3.980278 2.868295 4.923196 5.029983 4.180435 39 H 3.351286 1.084844 6.560857 3.869933 2.149851 40 H 2.153828 3.867850 8.669681 1.082751 3.411955 41 H 3.840372 2.165580 8.886639 3.400979 1.083669 42 H 3.313699 4.641769 7.124100 3.963329 5.146137 43 H 7.547596 8.269121 2.220611 8.899247 9.534144 44 H 5.426945 4.656594 8.149413 5.887672 5.165538 45 H 9.213497 9.480626 2.734131 10.587340 10.828077 46 H 7.433047 6.670850 2.669634 8.674482 8.015588 47 H 11.248898 11.145922 4.649548 12.616460 12.525300 48 H 9.863591 8.896163 4.627506 11.079936 10.208797 21 22 23 24 25 21 C 0.000000 22 C 6.807613 0.000000 23 C 4.723749 8.822174 0.000000 24 C 7.991830 2.533573 9.797191 0.000000 25 C 2.084668 7.663794 5.206848 8.226157 0.000000 26 C 8.982908 3.015203 11.084145 1.403975 9.285682 27 C 8.301912 3.776858 9.788622 1.403475 8.215782 28 C 10.096690 4.397923 12.199252 2.426074 10.203909 29 C 9.493861 4.954341 11.030204 2.425635 9.236868 30 C 10.337678 5.213725 12.184141 2.807239 10.189455 31 C 11.607003 6.613703 13.457953 4.231468 11.323143 32 H 4.770872 4.221516 4.853942 5.680245 5.924800 33 H 3.262616 3.774409 6.108649 4.731829 3.892555 34 H 2.651795 4.399355 5.201546 5.988226 4.133311 35 H 6.313137 4.890576 5.713466 4.855669 6.503257 36 H 5.961139 5.809505 4.316371 6.359328 6.441423 37 H 6.870189 4.716902 5.942212 5.301960 7.528883 38 H 3.753800 5.583773 5.077157 5.658726 3.243812 39 H 4.630435 7.204254 3.374924 7.385908 4.200925 40 H 4.577230 8.512953 2.162332 10.003262 5.842515 41 H 5.586374 9.382803 2.143942 9.811013 5.258570 42 H 1.081484 6.836564 4.832229 8.327547 3.145838 43 H 7.517940 1.080745 9.788171 2.939463 8.438384 44 H 3.128858 8.513495 5.744883 8.842710 1.080857 45 H 9.024442 2.708924 11.304331 2.163367 9.539510 46 H 7.751783 4.045595 8.900868 2.146428 7.571282 47 H 10.912427 5.056850 13.180371 3.410079 11.074104 48 H 9.905882 5.899343 11.205567 3.409716 9.448857 26 27 28 29 30 26 C 0.000000 27 C 2.414102 0.000000 28 C 1.383630 2.788731 0.000000 29 C 2.787289 1.384796 2.426141 0.000000 30 C 2.413670 2.414529 1.404358 1.403233 0.000000 31 C 3.715470 3.717292 2.451521 2.452119 1.424230 32 H 6.801243 6.135932 8.068328 7.513940 8.389371 33 H 5.744278 5.144303 6.876824 6.382538 7.162346 34 H 6.954349 6.554786 8.210651 7.874338 8.627082 35 H 6.223985 4.594334 7.152007 5.782591 6.971414 36 H 7.679692 6.285785 8.725967 7.522481 8.665681 37 H 6.513210 5.404928 7.579893 6.647260 7.646621 38 H 6.933565 5.426767 7.825902 6.522099 7.653958 39 H 8.755102 7.035369 9.658595 8.124629 9.385965 40 H 11.155240 10.292416 12.401403 11.628383 12.627854 41 H 11.177721 9.497290 12.123904 10.587228 11.863256 42 H 9.256823 8.784786 10.447076 10.030153 10.808871 43 H 2.899870 4.317514 4.233504 5.311259 5.285582 44 H 9.904314 8.697795 10.724342 9.616341 10.599140 45 H 1.085829 3.403480 2.131965 3.873067 3.392034 46 H 3.392764 1.084617 3.873257 2.148261 3.401642 47 H 2.147355 3.873583 1.084869 3.408129 2.157952 48 H 3.872252 2.148198 3.408149 1.084982 2.156611 31 32 33 34 35 31 C 0.000000 32 H 9.785218 0.000000 33 H 8.485297 3.327917 0.000000 34 H 10.001332 2.573173 1.777358 0.000000 35 H 8.205538 3.060767 4.262814 4.703571 0.000000 36 H 9.935318 2.501233 4.734061 4.522778 1.773641 37 H 8.938922 2.489970 4.908721 4.842462 1.770890 38 H 8.837423 4.029382 2.540802 3.487935 3.449353 39 H 10.543203 4.294851 4.493229 4.654855 3.455378 40 H 13.987003 4.532837 6.143739 4.720676 6.464397 41 H 13.013543 5.794178 6.565382 6.214081 5.501435 42 H 12.122704 4.676157 3.657364 2.546956 6.696600 43 H 6.614263 5.159090 4.583738 5.153655 5.956063 44 H 11.649688 6.866239 4.780510 5.185176 7.118064 45 H 4.581438 6.829285 5.859041 6.886445 6.717713 46 H 4.597469 5.568753 4.736370 6.121548 3.682322 47 H 2.672143 8.946909 7.723744 9.011712 8.189412 48 H 2.672940 8.045681 6.930186 8.462496 5.971729 36 37 38 39 40 36 H 0.000000 37 H 1.771853 0.000000 38 H 3.952961 4.795061 0.000000 39 H 3.090892 4.632778 2.395499 0.000000 40 H 4.980660 6.204172 6.005701 4.952599 0.000000 41 H 4.472222 6.240364 4.734201 2.502267 4.298721 42 H 6.177395 6.984311 4.562762 5.290672 4.188355 43 H 6.857298 5.700582 6.555964 8.255516 9.348963 44 H 7.129843 8.290232 3.766485 4.567655 6.621760 45 H 8.016837 6.786537 7.388969 9.230263 11.167273 46 H 5.418324 4.725043 4.605135 6.048492 9.553966 47 H 9.728210 8.525455 8.823499 10.703477 13.293649 48 H 7.743936 7.011735 6.683835 8.135559 11.990911 41 42 43 44 45 41 H 0.000000 42 H 6.062930 0.000000 43 H 10.421081 7.479671 0.000000 44 H 5.463781 4.161786 9.290606 0.000000 45 H 11.593285 9.182030 2.224083 10.233250 0.000000 46 H 8.497135 8.289557 4.794479 8.027014 4.295472 47 H 13.165649 11.219779 4.679993 11.601098 2.457512 48 H 10.556693 10.522992 6.336154 9.726254 4.958008 46 47 48 46 H 0.000000 47 H 4.958123 0.000000 48 H 2.482748 4.302448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935575 0.0608236 0.0595139 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4557133933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000370 0.000344 -0.000735 Rot= 1.000000 -0.000126 0.000055 0.000063 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1465 488. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28140300 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000078084 0.000010163 -0.000016517 2 9 0.000194273 0.000184967 0.000064424 3 9 0.000175838 0.000042035 0.000051664 4 8 0.000005070 0.000421859 -0.000060016 5 7 0.000148506 -0.000056365 0.000125847 6 7 -0.000095424 -0.000042010 0.000173606 7 7 -0.000022039 -0.000027661 0.000109105 8 7 0.000341289 -0.000245702 -0.000103523 9 7 -0.000098748 -0.000016400 0.000049530 10 6 0.000073088 -0.000060273 -0.000022092 11 6 0.000028009 -0.000050120 -0.000069434 12 6 -0.000327332 0.000039010 -0.000009645 13 6 -0.000058509 -0.000104634 0.000030888 14 6 -0.000004789 -0.000066337 -0.000077067 15 6 0.000050380 0.000027297 -0.000057038 16 6 -0.000009120 -0.000017926 -0.000078813 17 6 -0.000054861 0.000009126 -0.000044811 18 6 -0.000025961 0.000032716 0.000003892 19 6 0.000096917 0.000025635 -0.000001493 20 6 0.000058920 -0.000016765 0.000054605 21 6 -0.000132419 0.000048373 0.000191363 22 6 0.000080420 0.000001031 -0.000016422 23 6 -0.000270002 -0.000047733 -0.000125880 24 6 0.000087120 -0.000007475 0.000045106 25 6 -0.000088841 0.000248888 -0.000270447 26 6 0.000018577 0.000033146 -0.000095927 27 6 0.000021933 0.000000892 -0.000128435 28 6 -0.000149933 -0.000029872 -0.000005836 29 6 -0.000032345 -0.000026661 0.000180184 30 6 0.000015143 0.000017681 -0.000049835 31 6 0.000157187 0.000029994 -0.000060825 32 1 -0.000027365 -0.000026813 0.000047274 33 1 0.000044176 -0.000093339 0.000009649 34 1 -0.000079502 -0.000078876 0.000114990 35 1 -0.000009089 0.000018989 0.000056833 36 1 -0.000009960 0.000000516 -0.000008329 37 1 0.000000245 -0.000004114 -0.000009148 38 1 -0.000061013 -0.000112339 -0.000075826 39 1 0.000030490 0.000001544 0.000041777 40 1 -0.000006225 0.000001003 -0.000008324 41 1 -0.000019291 0.000001557 -0.000002616 42 1 -0.000014957 -0.000105998 0.000025293 43 1 0.000036122 -0.000022173 -0.000006153 44 1 -0.000002207 0.000053073 -0.000033933 45 1 -0.000023831 -0.000006679 0.000055380 46 1 -0.000023843 0.000000372 0.000036821 47 1 0.000037359 0.000004812 0.000001420 48 1 0.000024626 0.000011585 -0.000031267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421859 RMS 0.000095168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486133 RMS 0.000082297 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= 2.61D-07 DEPred=-6.74D-06 R=-3.88D-02 Trust test=-3.88D-02 RLast= 4.18D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00286 0.00434 0.00573 0.00731 0.00860 Eigenvalues --- 0.00972 0.01141 0.01264 0.01443 0.01623 Eigenvalues --- 0.01679 0.01706 0.01758 0.01759 0.01801 Eigenvalues --- 0.01954 0.02043 0.02044 0.02121 0.02128 Eigenvalues --- 0.02148 0.02160 0.02172 0.02173 0.02189 Eigenvalues --- 0.02209 0.02215 0.02228 0.02234 0.02245 Eigenvalues --- 0.02257 0.02264 0.02276 0.02343 0.02455 Eigenvalues --- 0.02489 0.02529 0.02591 0.03888 0.04870 Eigenvalues --- 0.05001 0.05411 0.05623 0.05654 0.05700 Eigenvalues --- 0.06030 0.06564 0.07442 0.09292 0.12714 Eigenvalues --- 0.14244 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16049 0.16096 0.16868 Eigenvalues --- 0.17064 0.18503 0.19419 0.21410 0.22039 Eigenvalues --- 0.22404 0.22467 0.23060 0.23598 0.23786 Eigenvalues --- 0.24019 0.24159 0.24705 0.24855 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25139 0.25478 Eigenvalues --- 0.26387 0.28020 0.28479 0.28970 0.29537 Eigenvalues --- 0.30157 0.32286 0.33034 0.33625 0.34227 Eigenvalues --- 0.34321 0.34501 0.34550 0.34845 0.35208 Eigenvalues --- 0.35306 0.35368 0.35386 0.35423 0.35533 Eigenvalues --- 0.35651 0.35677 0.35831 0.35900 0.36234 Eigenvalues --- 0.36559 0.38994 0.41400 0.41800 0.42181 Eigenvalues --- 0.42827 0.42960 0.44358 0.45261 0.45416 Eigenvalues --- 0.46290 0.46717 0.46971 0.47064 0.47333 Eigenvalues --- 0.47637 0.48003 0.48337 0.48797 0.51002 Eigenvalues --- 0.52435 0.52878 0.54224 0.55661 0.58242 Eigenvalues --- 0.60865 0.64139 1.22317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.26288189D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33918 0.53974 0.34444 -0.10657 -0.11679 Iteration 1 RMS(Cart)= 0.00605290 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32153 0.00000 0.00005 -0.00014 -0.00009 3.32144 R2 3.23448 0.00012 -0.00034 0.00045 0.00012 3.23460 R3 2.56710 0.00009 -0.00019 0.00023 0.00003 2.56713 R4 2.53732 -0.00019 0.00031 -0.00036 -0.00006 2.53726 R5 2.66486 0.00019 0.00048 -0.00036 0.00011 2.66497 R6 1.84056 -0.00009 0.00001 -0.00004 -0.00003 1.84054 R7 2.57108 0.00012 0.00044 -0.00042 0.00002 2.57110 R8 2.73669 -0.00020 0.00004 -0.00010 -0.00006 2.73663 R9 2.54491 -0.00005 -0.00032 0.00028 -0.00004 2.54487 R10 2.45658 -0.00014 0.00031 -0.00036 -0.00005 2.45652 R11 2.60271 -0.00003 0.00053 -0.00061 -0.00008 2.60263 R12 2.50993 -0.00002 -0.00022 0.00024 0.00002 2.50995 R13 2.50163 0.00001 0.00061 -0.00063 -0.00001 2.50162 R14 2.56071 0.00001 0.00039 -0.00043 -0.00004 2.56066 R15 2.20923 -0.00011 0.00012 -0.00015 -0.00004 2.20919 R16 2.94501 0.00009 0.00058 -0.00060 -0.00002 2.94499 R17 2.92126 -0.00004 -0.00013 0.00015 0.00002 2.92128 R18 2.89060 -0.00014 0.00020 -0.00040 -0.00020 2.89040 R19 2.88135 0.00005 0.00032 -0.00035 -0.00003 2.88132 R20 2.83619 0.00003 0.00019 -0.00016 0.00002 2.83622 R21 2.07160 0.00006 -0.00043 0.00054 0.00011 2.07171 R22 2.06732 0.00002 -0.00005 0.00006 0.00001 2.06733 R23 2.06152 0.00015 -0.00004 0.00014 0.00010 2.06163 R24 2.63580 -0.00028 -0.00005 -0.00008 -0.00013 2.63567 R25 2.63906 -0.00004 0.00041 -0.00051 -0.00011 2.63895 R26 2.06140 -0.00004 0.00011 -0.00017 -0.00006 2.06134 R27 2.06564 0.00001 -0.00014 0.00018 0.00004 2.06568 R28 2.06404 0.00000 -0.00008 0.00009 0.00002 2.06405 R29 2.61717 -0.00004 -0.00007 0.00006 -0.00000 2.61717 R30 2.62832 0.00001 -0.00005 0.00009 0.00004 2.62836 R31 2.05006 -0.00001 -0.00012 0.00013 0.00001 2.05007 R32 2.60149 -0.00003 -0.00013 0.00015 0.00001 2.60151 R33 2.76651 0.00004 0.00012 -0.00011 0.00001 2.76652 R34 2.62201 0.00007 0.00008 -0.00006 0.00002 2.62203 R35 2.04610 0.00000 0.00004 -0.00005 -0.00001 2.04609 R36 2.62056 0.00004 0.00014 -0.00014 -0.00001 2.62055 R37 2.04784 0.00001 0.00007 -0.00008 -0.00001 2.04783 R38 2.04371 0.00007 -0.00013 0.00020 0.00007 2.04378 R39 2.04231 0.00002 0.00005 -0.00005 0.00000 2.04231 R40 2.65313 -0.00007 0.00030 -0.00037 -0.00007 2.65306 R41 2.65218 0.00003 0.00057 -0.00066 -0.00008 2.65210 R42 2.04252 0.00007 0.00004 0.00001 0.00005 2.04257 R43 2.61468 -0.00005 -0.00015 0.00016 0.00000 2.61468 R44 2.05192 0.00006 -0.00019 0.00025 0.00006 2.05198 R45 2.61689 -0.00003 -0.00026 0.00030 0.00004 2.61693 R46 2.04963 -0.00000 -0.00019 0.00022 0.00003 2.04966 R47 2.65385 -0.00000 0.00036 -0.00042 -0.00006 2.65379 R48 2.05011 0.00003 -0.00005 0.00007 0.00002 2.05013 R49 2.65173 -0.00004 0.00022 -0.00027 -0.00005 2.65167 R50 2.05032 0.00004 -0.00001 0.00002 0.00002 2.05034 R51 2.69140 0.00006 -0.00047 0.00057 0.00010 2.69151 A1 1.55630 0.00001 0.00041 -0.00042 -0.00001 1.55629 A2 1.86536 0.00003 0.00056 -0.00056 0.00000 1.86536 A3 2.09034 -0.00019 0.00007 -0.00013 -0.00006 2.09028 A4 1.91133 0.00004 0.00012 -0.00013 -0.00000 1.91132 A5 2.26917 0.00014 -0.00002 0.00002 -0.00000 2.26917 A6 1.95234 0.00012 -0.00005 0.00012 0.00008 1.95242 A7 1.77858 0.00014 0.00080 -0.00068 0.00012 1.77870 A8 1.78344 0.00032 0.00111 -0.00090 0.00021 1.78365 A9 1.86337 0.00010 0.00056 -0.00023 0.00034 1.86370 A10 1.89870 0.00004 0.00062 -0.00041 0.00021 1.89891 A11 1.93376 0.00003 0.00059 -0.00051 0.00008 1.93384 A12 1.92298 -0.00006 -0.00088 0.00088 0.00000 1.92298 A13 1.91402 -0.00001 0.00042 -0.00071 -0.00029 1.91373 A14 1.92990 -0.00009 -0.00125 0.00094 -0.00031 1.92959 A15 1.93624 0.00004 0.00082 -0.00093 -0.00012 1.93612 A16 1.95666 -0.00006 0.00007 -0.00005 0.00002 1.95668 A17 1.85007 0.00000 -0.00031 0.00036 0.00006 1.85012 A18 1.92873 0.00003 0.00018 -0.00012 0.00005 1.92878 A19 1.90987 -0.00001 -0.00046 0.00042 -0.00004 1.90982 A20 1.87933 0.00001 -0.00038 0.00041 0.00003 1.87937 A21 1.93367 -0.00007 -0.00015 0.00019 0.00003 1.93370 A22 1.90107 -0.00002 -0.00036 0.00038 0.00002 1.90109 A23 1.87595 0.00012 0.00018 -0.00007 0.00011 1.87606 A24 1.89554 -0.00000 0.00063 -0.00073 -0.00010 1.89544 A25 1.95653 -0.00002 -0.00029 0.00024 -0.00005 1.95648 A26 1.90021 -0.00000 -0.00001 0.00000 -0.00001 1.90020 A27 2.14280 -0.00049 -0.00090 0.00053 -0.00038 2.14242 A28 2.11117 0.00037 0.00086 -0.00060 0.00026 2.11143 A29 2.02918 0.00012 0.00003 0.00008 0.00011 2.02930 A30 1.92333 -0.00007 0.00072 -0.00090 -0.00018 1.92314 A31 1.93261 0.00001 0.00009 -0.00010 -0.00001 1.93259 A32 1.92796 0.00002 -0.00024 0.00029 0.00006 1.92802 A33 1.89559 0.00003 -0.00017 0.00022 0.00005 1.89563 A34 1.89236 0.00002 -0.00017 0.00022 0.00005 1.89241 A35 1.89101 -0.00000 -0.00025 0.00030 0.00005 1.89106 A36 1.98684 -0.00005 -0.00035 0.00034 -0.00000 1.98684 A37 2.11128 0.00009 -0.00011 0.00021 0.00011 2.11138 A38 2.18505 -0.00004 0.00047 -0.00057 -0.00011 2.18494 A39 2.07797 -0.00029 -0.00028 0.00003 -0.00025 2.07772 A40 2.04437 0.00026 0.00016 0.00011 0.00027 2.04464 A41 2.16079 0.00002 0.00011 -0.00014 -0.00003 2.16076 A42 2.13357 -0.00008 -0.00006 -0.00002 -0.00008 2.13349 A43 2.05456 -0.00001 0.00051 -0.00056 -0.00005 2.05451 A44 2.09503 0.00009 -0.00045 0.00058 0.00013 2.09517 A45 2.00071 -0.00003 0.00013 -0.00017 -0.00004 2.00067 A46 2.07986 -0.00001 0.00072 -0.00082 -0.00010 2.07977 A47 2.20261 0.00004 -0.00085 0.00099 0.00013 2.20274 A48 2.04604 -0.00002 -0.00020 0.00020 -0.00000 2.04603 A49 2.11336 0.00002 -0.00003 0.00004 0.00001 2.11338 A50 2.12379 0.00000 0.00023 -0.00024 -0.00001 2.12377 A51 2.06732 0.00001 -0.00016 0.00019 0.00003 2.06735 A52 2.12287 0.00001 -0.00011 0.00012 0.00001 2.12289 A53 2.09299 -0.00003 0.00027 -0.00031 -0.00004 2.09295 A54 1.93309 -0.00021 -0.00080 0.00069 -0.00011 1.93298 A55 2.13592 0.00005 0.00026 -0.00029 -0.00002 2.13589 A56 2.21413 0.00016 0.00052 -0.00038 0.00014 2.21427 A57 1.92854 -0.00004 -0.00015 0.00012 -0.00002 1.92852 A58 2.10517 0.00005 0.00000 0.00004 0.00004 2.10521 A59 2.24945 -0.00001 0.00015 -0.00017 -0.00002 2.24943 A60 2.06874 0.00001 -0.00008 0.00008 -0.00000 2.06873 A61 2.08499 0.00003 -0.00020 0.00024 0.00004 2.08502 A62 2.12946 -0.00005 0.00028 -0.00031 -0.00003 2.12943 A63 2.12301 0.00000 -0.00080 0.00090 0.00011 2.12312 A64 2.09006 -0.00001 0.00060 -0.00067 -0.00007 2.08999 A65 2.07011 0.00000 0.00020 -0.00024 -0.00004 2.07007 A66 2.01806 -0.00029 -0.00124 0.00103 -0.00021 2.01785 A67 2.11458 0.00015 0.00045 -0.00032 0.00013 2.11472 A68 2.15050 0.00015 0.00079 -0.00071 0.00008 2.15059 A69 2.11162 0.00000 -0.00013 0.00015 0.00002 2.11165 A70 2.09648 -0.00002 0.00026 -0.00031 -0.00005 2.09643 A71 2.07507 0.00002 -0.00013 0.00016 0.00003 2.07510 A72 2.11014 -0.00003 0.00014 -0.00017 -0.00004 2.11011 A73 2.07133 -0.00003 0.00059 -0.00069 -0.00010 2.07123 A74 2.10171 0.00006 -0.00073 0.00086 0.00013 2.10185 A75 2.09322 0.00004 -0.00038 0.00047 0.00009 2.09331 A76 2.10160 0.00000 -0.00030 0.00034 0.00004 2.10165 A77 2.08836 -0.00004 0.00068 -0.00081 -0.00013 2.08823 A78 2.09441 0.00005 -0.00062 0.00076 0.00013 2.09454 A79 2.10111 -0.00000 -0.00005 0.00005 0.00000 2.10111 A80 2.08767 -0.00005 0.00067 -0.00080 -0.00013 2.08754 A81 2.08686 -0.00006 0.00079 -0.00096 -0.00017 2.08669 A82 2.09705 0.00002 -0.00033 0.00040 0.00007 2.09712 A83 2.09927 0.00004 -0.00047 0.00056 0.00010 2.09937 A84 3.14120 0.00000 0.00009 -0.00006 0.00003 3.14123 A85 3.14202 -0.00001 -0.00018 0.00009 -0.00009 3.14192 D1 0.00750 -0.00001 -0.00004 -0.00010 -0.00013 0.00737 D2 -3.12678 0.00000 -0.00179 0.00212 0.00033 -3.12645 D3 -0.00707 0.00001 0.00001 0.00018 0.00019 -0.00688 D4 3.14125 0.00002 0.00004 0.00018 0.00022 3.14146 D5 -2.86333 -0.00005 -0.00053 -0.00085 -0.00138 -2.86471 D6 -0.78846 -0.00005 -0.00093 -0.00015 -0.00108 -0.78954 D7 1.33656 -0.00012 -0.00170 0.00042 -0.00128 1.33528 D8 3.00673 -0.00001 0.00102 -0.00176 -0.00074 3.00599 D9 0.01696 -0.00001 -0.00004 -0.00031 -0.00036 0.01660 D10 -1.03321 -0.00000 -0.00112 0.00042 -0.00070 -1.03391 D11 1.05077 -0.00006 -0.00067 -0.00012 -0.00080 1.04998 D12 3.10692 -0.00001 -0.00078 0.00005 -0.00074 3.10618 D13 1.92116 -0.00002 0.00021 -0.00138 -0.00117 1.91999 D14 -2.27804 -0.00008 0.00066 -0.00192 -0.00126 -2.27930 D15 -0.22189 -0.00003 0.00055 -0.00175 -0.00120 -0.22310 D16 -0.02386 0.00002 -0.00003 0.00047 0.00044 -0.02343 D17 3.12728 -0.00004 0.00173 -0.00239 -0.00066 3.12662 D18 -2.99319 0.00006 -0.00126 0.00213 0.00087 -2.99232 D19 0.15795 -0.00000 0.00050 -0.00073 -0.00023 0.15772 D20 -0.00563 0.00000 0.00006 -0.00002 0.00004 -0.00559 D21 3.12829 -0.00001 0.00189 -0.00234 -0.00045 3.12785 D22 -0.00002 0.00001 -0.00005 0.00017 0.00012 0.00010 D23 3.14133 -0.00000 -0.00016 0.00008 -0.00008 3.14125 D24 -0.00532 0.00001 0.00014 0.00005 0.00019 -0.00513 D25 3.12776 -0.00000 0.00019 -0.00017 0.00002 3.12778 D26 0.01894 -0.00001 0.00012 -0.00042 -0.00029 0.01865 D27 -3.13273 0.00005 -0.00174 0.00260 0.00086 -3.13187 D28 -0.00828 0.00000 -0.00017 0.00023 0.00006 -0.00822 D29 -3.14116 0.00001 -0.00022 0.00045 0.00023 -3.14093 D30 -0.93113 -0.00001 0.00071 -0.00269 -0.00198 -0.93311 D31 1.23443 0.00000 0.00161 -0.00360 -0.00199 1.23244 D32 -3.00282 -0.00002 0.00101 -0.00291 -0.00190 -3.00472 D33 -2.99013 -0.00008 0.00012 -0.00255 -0.00243 -2.99256 D34 -0.82457 -0.00006 0.00102 -0.00345 -0.00243 -0.82701 D35 1.22137 -0.00009 0.00042 -0.00277 -0.00235 1.21902 D36 1.16490 0.00007 0.00198 -0.00384 -0.00185 1.16305 D37 -2.95272 0.00009 0.00288 -0.00474 -0.00186 -2.95458 D38 -0.90678 0.00007 0.00228 -0.00405 -0.00177 -0.90856 D39 1.29166 -0.00018 -0.00531 -0.00161 -0.00692 1.28474 D40 -0.79564 -0.00012 -0.00517 -0.00173 -0.00690 -0.80254 D41 -2.89594 -0.00009 -0.00538 -0.00140 -0.00679 -2.90273 D42 -2.95443 -0.00008 -0.00477 -0.00162 -0.00639 -2.96082 D43 1.24145 -0.00001 -0.00463 -0.00175 -0.00637 1.23508 D44 -0.85885 0.00001 -0.00485 -0.00141 -0.00626 -0.86511 D45 -0.83571 -0.00018 -0.00565 -0.00130 -0.00696 -0.84267 D46 -2.92302 -0.00012 -0.00551 -0.00143 -0.00694 -2.92995 D47 1.25987 -0.00010 -0.00573 -0.00110 -0.00682 1.25304 D48 -3.05351 0.00017 0.00505 0.00218 0.00723 -3.04629 D49 0.07973 0.00014 0.00313 0.00379 0.00691 0.08664 D50 1.17710 0.00004 0.00374 0.00320 0.00695 1.18405 D51 -1.97284 0.00001 0.00183 0.00481 0.00663 -1.96621 D52 -0.94690 0.00017 0.00538 0.00195 0.00734 -0.93956 D53 2.18634 0.00014 0.00347 0.00356 0.00702 2.19337 D54 1.11922 -0.00001 0.00048 -0.00030 0.00018 1.11940 D55 -0.97841 -0.00001 0.00017 0.00008 0.00025 -0.97816 D56 -3.07335 -0.00002 0.00058 -0.00042 0.00016 -3.07319 D57 -1.06218 0.00002 -0.00033 0.00053 0.00020 -1.06198 D58 3.12338 0.00002 -0.00065 0.00092 0.00027 3.12365 D59 1.02845 0.00001 -0.00024 0.00041 0.00018 1.02862 D60 -3.12874 0.00000 0.00031 -0.00016 0.00015 -3.12859 D61 1.05681 0.00001 -0.00000 0.00023 0.00022 1.05704 D62 -1.03812 -0.00001 0.00041 -0.00028 0.00013 -1.03799 D63 1.78825 -0.00003 0.00063 -0.00121 -0.00058 1.78767 D64 -1.34517 -0.00002 -0.00133 0.00127 -0.00006 -1.34523 D65 -2.32520 -0.00001 0.00188 -0.00256 -0.00068 -2.32587 D66 0.82458 0.00000 -0.00007 -0.00008 -0.00016 0.82442 D67 -0.24010 -0.00000 0.00119 -0.00187 -0.00068 -0.24078 D68 2.90967 0.00001 -0.00076 0.00060 -0.00016 2.90951 D69 0.00036 0.00009 0.00053 0.00017 0.00070 0.00106 D70 3.12978 -0.00000 -0.00062 0.00050 -0.00012 3.12966 D71 -3.13325 0.00011 0.00236 -0.00136 0.00100 -3.13225 D72 -0.00382 0.00002 0.00121 -0.00103 0.00018 -0.00364 D73 -3.13237 -0.00001 0.00044 -0.00046 -0.00001 -3.13238 D74 0.01598 0.00001 0.00077 -0.00061 0.00016 0.01613 D75 0.00139 -0.00004 -0.00136 0.00105 -0.00031 0.00108 D76 -3.13345 -0.00002 -0.00104 0.00090 -0.00014 -3.13359 D77 3.13330 -0.00009 -0.00140 0.00064 -0.00076 3.13254 D78 -0.00591 -0.00007 -0.00115 0.00056 -0.00059 -0.00650 D79 0.00366 0.00001 -0.00027 0.00032 0.00005 0.00371 D80 -3.13555 0.00002 -0.00001 0.00023 0.00022 -3.13533 D81 0.00099 0.00002 0.00058 -0.00037 0.00021 0.00120 D82 -3.14078 0.00001 0.00057 -0.00050 0.00007 -3.14071 D83 3.13567 0.00000 0.00026 -0.00022 0.00004 3.13571 D84 -0.00609 -0.00001 0.00025 -0.00035 -0.00010 -0.00619 D85 0.00568 -0.00001 0.00002 -0.00024 -0.00022 0.00546 D86 3.13983 -0.00002 -0.00002 -0.00023 -0.00025 3.13958 D87 -3.13565 -0.00000 0.00015 -0.00015 -0.00000 -3.13565 D88 -0.00150 -0.00001 0.00011 -0.00014 -0.00003 -0.00153 D89 -3.09397 -0.00002 0.00126 -0.00220 -0.00093 -3.09490 D90 0.04746 -0.00002 0.00113 -0.00203 -0.00090 0.04656 D91 0.04734 -0.00003 0.00113 -0.00229 -0.00116 0.04619 D92 -3.09441 -0.00003 0.00100 -0.00213 -0.00112 -3.09554 D93 3.14067 0.00001 0.00020 -0.00012 0.00009 3.14076 D94 -0.00101 -0.00002 -0.00060 0.00043 -0.00016 -0.00118 D95 -0.00332 -0.00001 -0.00006 -0.00003 -0.00008 -0.00340 D96 3.13818 -0.00004 -0.00086 0.00052 -0.00033 3.13784 D97 3.14030 -0.00002 -0.00036 0.00015 -0.00021 3.14009 D98 -0.00120 0.00001 0.00044 -0.00041 0.00004 -0.00116 D99 -0.00113 -0.00001 -0.00035 0.00028 -0.00008 -0.00120 D100 3.14056 0.00002 0.00045 -0.00028 0.00018 3.14074 D101 -3.14064 -0.00000 0.00002 -0.00006 -0.00004 -3.14068 D102 0.00520 -0.00000 0.00002 -0.00013 -0.00011 0.00509 D103 0.00112 -0.00000 0.00014 -0.00021 -0.00007 0.00105 D104 -3.13623 -0.00001 0.00015 -0.00029 -0.00014 -3.13637 D105 3.14120 -0.00000 0.00003 -0.00000 0.00003 3.14123 D106 0.00090 0.00000 -0.00017 0.00024 0.00007 0.00097 D107 -0.00055 0.00000 -0.00010 0.00015 0.00006 -0.00049 D108 -3.14085 0.00000 -0.00030 0.00040 0.00010 -3.14075 D109 -0.00096 0.00000 -0.00009 0.00012 0.00003 -0.00093 D110 -3.14048 -0.00000 -0.00001 0.00000 -0.00001 -3.14048 D111 3.13644 0.00000 -0.00009 0.00019 0.00010 3.13654 D112 -0.00308 0.00000 -0.00001 0.00007 0.00006 -0.00302 D113 -0.00016 -0.00000 -0.00001 0.00000 -0.00001 -0.00017 D114 -3.14128 -0.00000 -0.00006 0.00004 -0.00001 -3.14130 D115 3.14011 -0.00000 0.00020 -0.00025 -0.00005 3.14007 D116 -0.00101 -0.00000 0.00015 -0.00020 -0.00005 -0.00106 D117 0.00023 0.00000 -0.00002 0.00004 0.00002 0.00025 D118 -3.14047 -0.00000 0.00010 -0.00012 -0.00002 -3.14049 D119 3.13976 0.00000 -0.00010 0.00016 0.00006 3.13982 D120 -0.00094 0.00000 0.00002 -0.00000 0.00002 -0.00092 D121 0.00033 -0.00000 0.00007 -0.00010 -0.00003 0.00030 D122 3.14102 -0.00000 -0.00006 0.00006 0.00001 3.14103 D123 3.14146 -0.00000 0.00011 -0.00014 -0.00003 3.14143 D124 -0.00103 0.00000 -0.00001 0.00002 0.00001 -0.00102 Item Value Threshold Converged? Maximum Force 0.000486 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.041242 0.000006 NO RMS Displacement 0.006058 0.000004 NO Predicted change in Energy=-6.294160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749841 -1.474765 2.594562 2 9 0 -3.559398 -1.004069 1.737155 3 9 0 -6.955900 -0.991483 -1.493280 4 8 0 -0.808814 0.369629 -1.215062 5 7 0 -2.232963 1.998752 0.842911 6 7 0 1.594905 -1.031723 0.203863 7 7 0 -2.014817 2.778557 -0.250461 8 7 0 -3.905157 3.424557 0.829221 9 7 0 8.772675 0.636618 -1.725859 10 6 0 -1.520305 -0.156868 -0.117169 11 6 0 -0.845763 -1.513638 0.247315 12 6 0 -1.408826 0.829428 1.067960 13 6 0 -2.986490 -0.393342 -0.483032 14 6 0 -0.758235 -2.423615 -0.972962 15 6 0 0.511149 -1.323332 0.859814 16 6 0 -3.939809 -0.804234 0.448439 17 6 0 -3.442832 -0.194228 -1.787733 18 6 0 2.681720 -0.903402 1.040037 19 6 0 -5.274930 -1.011569 0.144229 20 6 0 -4.772020 -0.390919 -2.147015 21 6 0 -3.366772 2.389875 1.455337 22 6 0 2.406605 -1.105760 2.373659 23 6 0 -5.667493 -0.797234 -1.169226 24 6 0 3.988331 -0.576155 0.466531 25 6 0 -3.046401 3.613781 -0.201738 26 6 0 5.141033 -0.487395 1.263050 27 6 0 4.104923 -0.343280 -0.912526 28 6 0 6.369077 -0.176063 0.706801 29 6 0 5.329010 -0.031604 -1.480143 30 6 0 6.474483 0.055239 -0.674330 31 6 0 7.736539 0.374718 -1.252026 32 1 0 -1.490009 -1.978106 1.003025 33 1 0 -0.365341 1.143824 1.163320 34 1 0 -1.728968 0.378739 2.008489 35 1 0 -0.108856 -1.979018 -1.728286 36 1 0 -1.747455 -2.579322 -1.411250 37 1 0 -0.348250 -3.397054 -0.694863 38 1 0 -1.050749 1.310563 -1.283830 39 1 0 -2.719237 0.118287 -2.533149 40 1 0 -5.979290 -1.325512 0.904265 41 1 0 -5.115343 -0.234244 -3.162844 42 1 0 -3.744444 1.900003 2.342511 43 1 0 3.078760 -1.064204 3.218935 44 1 0 -3.170900 4.392628 -0.940795 45 1 0 5.079796 -0.667630 2.332095 46 1 0 3.214923 -0.410794 -1.528781 47 1 0 7.254077 -0.110921 1.330900 48 1 0 5.409516 0.147102 -2.547284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418851 0.000000 3 F 8.736272 4.687440 0.000000 4 O 4.510480 4.262434 6.302118 0.000000 5 N 4.902114 3.402358 6.058501 2.986217 0.000000 6 N 2.574074 5.377601 8.717693 3.123300 4.923894 7 N 5.816205 4.543635 6.338147 2.861439 1.360568 8 N 6.984897 4.533941 5.848286 4.806143 2.197576 9 N 9.353601 12.913728 15.814325 9.598809 11.383236 10 C 3.774109 2.883430 5.668858 1.410244 2.465022 11 C 2.838491 3.137372 6.374644 2.384660 3.823080 12 C 3.507088 2.904221 6.375398 2.404915 1.448160 13 C 4.959962 2.372855 4.139395 2.420798 2.836907 14 C 3.987710 4.148055 6.382224 2.804173 5.002954 15 C 1.757628 4.176244 7.836070 2.985554 4.308907 16 C 5.200796 1.358468 3.591954 3.734745 3.305400 17 C 6.198612 3.618600 3.614411 2.753895 3.632249 18 C 2.544633 6.280737 9.965398 4.346252 5.710995 19 C 6.520471 2.341050 2.346806 4.868425 4.336329 20 C 7.358548 4.114995 2.357409 4.141735 4.593147 21 C 5.760189 3.411068 5.745412 4.213735 1.346687 22 C 1.711674 6.000722 10.130290 5.039306 5.788503 23 C 7.470430 3.596373 1.342660 4.997042 4.864384 24 C 3.977918 7.665886 11.126075 5.170577 6.743612 25 C 6.937150 5.034582 6.177436 4.069170 2.088371 26 C 4.693654 8.728644 12.417215 6.502016 7.793154 27 C 4.983622 8.136293 11.095009 4.974392 6.981079 28 C 6.068450 10.016080 13.529977 7.450736 8.873750 29 C 6.297199 9.502657 12.322359 6.156634 8.167151 30 C 6.767429 10.373821 13.495980 7.310106 9.049799 31 C 8.187233 11.765817 14.757793 8.545435 10.315872 32 H 2.793433 2.402096 6.089411 3.300878 4.048830 33 H 3.185764 3.891623 7.419739 2.540225 2.078840 34 H 3.150151 2.310034 6.439000 3.352319 2.058403 35 H 4.436062 4.986587 6.921883 2.503894 5.190909 36 H 4.847995 3.959421 5.445720 3.100943 5.125985 37 H 3.965012 4.685356 7.077095 3.830225 5.918751 38 H 5.103146 4.558201 6.341458 0.973970 2.528688 39 H 6.392631 4.494558 4.501359 2.334575 3.894919 40 H 6.939782 2.579323 2.610281 5.839423 5.008938 41 H 8.311859 5.198421 2.597788 4.764945 5.416683 42 H 5.625938 2.972260 5.778186 4.859659 2.131461 43 H 2.445867 6.801796 11.086237 6.068726 6.575834 44 H 7.892862 6.037110 6.604553 4.673242 3.129213 45 H 4.412354 8.666188 12.633145 6.952263 7.924879 46 H 4.920429 7.543855 10.187448 4.110711 6.411731 47 H 6.764761 10.857900 14.514641 8.468947 9.731021 48 H 7.126121 10.006150 12.462376 6.363330 8.563265 6 7 8 9 10 6 N 0.000000 7 N 5.268277 0.000000 8 N 7.106348 2.270774 0.000000 9 N 7.617584 11.096607 13.229833 0.000000 10 C 3.251610 2.979770 4.405652 10.448108 0.000000 11 C 2.488170 4.476317 5.838174 10.051436 1.558423 12 C 3.637711 2.429931 3.608789 10.559619 1.545877 13 C 4.676380 3.325535 4.140327 11.869432 1.529533 14 C 2.976500 5.400334 6.881286 10.038433 2.539936 15 C 1.299936 4.943553 6.484377 8.875805 2.538098 16 C 5.544784 4.126797 4.246041 12.977322 2.567683 17 C 5.481482 3.638665 4.489743 12.243886 2.547212 18 C 1.377250 6.105708 7.884327 6.864516 4.421928 19 C 6.870123 5.014895 4.693048 14.267058 3.859539 20 C 6.817257 4.609194 4.916024 13.590143 3.840404 21 C 6.155628 2.211018 1.323800 12.671231 3.516832 22 C 2.317834 6.443826 7.921325 7.769736 4.746077 23 C 7.394781 5.193501 4.992307 14.521853 4.326206 24 C 2.450515 6.914185 8.856884 5.400680 5.555320 25 C 6.579282 1.328209 1.355044 12.283201 4.068650 26 C 3.740747 8.010203 9.865350 4.835888 6.810850 27 C 2.832043 6.901841 9.021732 4.838350 5.684235 28 C 4.876251 8.940683 10.887577 3.515049 7.932317 29 C 4.216593 7.958700 10.126601 3.516494 6.984734 30 C 5.075726 8.925488 11.015893 2.593338 8.016985 31 C 6.466634 10.093092 12.213197 1.169054 9.341287 32 H 3.324303 4.946969 5.920466 10.936466 2.138378 33 H 3.081578 2.718805 4.224176 9.597289 2.159952 34 H 4.036609 3.308125 3.924726 11.148828 2.202007 35 H 2.744698 5.333964 7.081763 9.258680 2.812138 36 H 4.021818 5.488696 6.761801 11.005198 2.755817 37 H 3.190353 6.411951 7.842754 10.026203 3.493744 38 H 3.833930 2.037716 4.132990 9.856432 1.932598 39 H 5.236944 3.575460 4.862444 11.531887 2.711108 40 H 7.612181 5.821840 5.183706 15.112511 4.721398 41 H 7.549710 5.212696 5.548689 13.989295 4.712369 42 H 6.455809 3.238360 2.154099 13.222180 3.902247 43 H 3.360586 7.262785 8.639144 7.730747 5.753629 44 H 7.310727 2.101978 2.146918 12.544836 4.909250 45 H 4.099561 8.299358 9.986691 5.639629 7.058407 46 H 2.451952 6.257495 8.424110 5.659021 4.947678 47 H 5.843313 9.836777 11.716645 3.494100 8.893188 48 H 4.848680 8.204918 10.435786 3.496456 7.349849 11 12 13 14 15 11 C 0.000000 12 C 2.545674 0.000000 13 C 2.524120 2.527798 0.000000 14 C 1.524728 3.894986 3.054040 0.000000 15 C 1.500860 2.892059 3.860259 2.486167 0.000000 16 C 3.180697 3.075473 1.394736 3.842550 4.499970 17 C 3.553453 3.652401 1.396474 3.583445 4.890639 18 C 3.666596 4.442526 5.891392 4.265736 2.218152 19 C 4.458724 4.380560 2.452064 4.862357 5.838490 20 C 4.733794 4.810030 2.440689 4.649809 6.149983 21 C 4.801272 2.533497 3.412943 5.989222 5.401928 22 C 3.907122 4.472953 6.144403 4.790911 2.435532 23 C 5.076308 5.078117 2.796743 5.175369 6.524523 24 C 4.929035 5.609517 7.041535 5.292933 3.578231 25 C 5.597757 3.470794 4.017431 6.502357 6.177228 26 C 6.158459 6.683766 8.313499 6.599247 4.721992 27 C 5.217686 5.974863 7.104583 5.289778 4.125154 28 C 7.352153 7.850938 9.433427 7.659744 5.971177 29 C 6.580908 7.254835 8.382876 6.559992 5.509604 30 C 7.542997 8.110579 9.473533 7.651543 6.309945 31 C 8.914584 9.445993 10.777969 8.948169 7.716832 32 H 1.096304 2.809458 2.638048 2.153717 2.110420 33 H 2.851661 1.093983 3.455976 4.176683 2.635756 34 H 2.731827 1.090966 2.895712 4.205302 3.038853 35 H 2.159307 4.170885 3.513660 1.090814 2.740911 36 H 2.167849 4.228561 2.678676 1.093113 3.440426 37 H 2.163903 4.700587 4.003432 1.092250 2.730551 38 H 3.219089 2.427061 2.700308 3.758496 3.737932 39 H 3.728815 3.897548 2.129829 3.569450 4.901618 40 H 5.178810 5.055660 3.427883 5.655902 6.490592 41 H 5.612071 5.724453 3.426182 5.345402 7.001807 42 H 4.944203 2.868052 3.717205 6.213169 5.540609 43 H 4.943116 5.324562 7.137357 5.843161 3.496459 44 H 6.457697 4.453807 4.811347 7.230710 7.033625 45 H 6.338319 6.778011 8.547815 6.934659 4.844594 46 H 4.567269 5.446124 6.288992 4.488471 3.721358 47 H 8.291512 8.717756 10.403812 8.651790 6.867236 48 H 7.049564 7.747602 8.662917 6.865001 6.145282 16 17 18 19 20 16 C 0.000000 17 C 2.370561 0.000000 18 C 6.648644 6.783018 0.000000 19 C 1.384947 2.785158 8.007649 0.000000 20 C 2.756771 1.390867 8.122695 2.426504 0.000000 21 C 3.397727 4.147393 6.899449 4.114595 4.762822 22 C 6.638853 7.236296 1.376658 7.999075 8.513527 23 C 2.366808 2.386479 8.637214 1.387519 1.386735 24 C 7.931441 7.774944 1.463978 9.279087 9.143778 25 C 4.554093 4.144088 7.399886 5.145862 4.774881 26 C 9.122811 9.114601 2.504200 10.488984 10.483628 27 C 8.172051 7.599789 2.480271 9.462820 8.962496 28 C 10.331239 10.124060 3.773152 11.687491 11.502803 29 C 9.498810 8.778739 3.757590 10.772300 10.129394 30 C 10.509842 9.982736 4.271194 11.826107 11.351285 31 C 11.858272 11.206650 5.695467 13.159393 12.563887 32 H 2.772556 3.845006 4.308094 3.999669 4.818041 33 H 4.133135 4.468785 3.672997 5.457868 5.721239 34 H 2.953135 4.204393 4.694246 4.240550 5.207759 35 H 4.560094 3.782117 4.075275 5.579479 4.943935 36 H 3.378728 2.950376 5.332457 4.161784 3.805056 37 H 4.574839 4.585727 4.290559 5.537760 5.542141 38 H 3.977411 2.870605 4.922735 5.027460 4.181864 39 H 3.351225 1.084850 6.556053 3.869947 2.149956 40 H 2.153831 3.867852 8.672352 1.082746 3.411931 41 H 3.840329 2.165600 8.882914 3.400946 1.083663 42 H 3.307351 4.640656 7.130995 3.956271 5.143937 43 H 7.550070 8.267693 2.220607 8.901726 9.533178 44 H 5.434020 4.672312 8.137861 5.899963 5.186606 45 H 9.215210 9.477989 2.734186 10.588928 10.825769 46 H 7.433330 6.666308 2.669418 8.673955 8.010859 47 H 11.250000 11.142561 4.649632 12.617264 12.522032 48 H 9.863533 8.891428 4.627451 11.078995 10.203595 21 22 23 24 25 21 C 0.000000 22 C 6.811362 0.000000 23 C 4.726448 8.822600 0.000000 24 C 7.992034 2.533669 9.795892 0.000000 25 C 2.084822 7.657807 5.221418 8.215206 0.000000 26 C 8.983229 3.015448 11.083149 1.403938 9.273582 27 C 8.300791 3.776860 9.786321 1.403432 8.203962 28 C 10.096093 4.398175 12.197719 2.426058 10.190172 29 C 9.491955 4.954398 11.027508 2.425592 9.223376 30 C 10.336164 5.214000 12.181921 2.807343 10.175156 31 C 11.604920 6.614047 13.455422 4.231627 11.307804 32 H 4.775571 4.221756 4.854329 5.680273 5.928155 33 H 3.262898 3.769513 6.109115 4.732684 3.892577 34 H 2.651989 4.409087 5.195456 5.998080 4.133549 35 H 6.311632 4.890407 5.710307 4.855119 6.499148 36 H 5.960908 5.809745 4.312901 6.359086 6.442415 37 H 6.871927 4.717530 5.939565 5.302098 7.528280 38 H 3.745919 5.582932 5.076442 5.658250 3.233940 39 H 4.635454 7.200646 3.375008 7.380501 4.214380 40 H 4.575263 8.516492 2.162328 10.005329 5.849931 41 H 5.592056 9.380410 2.143907 9.806433 5.277874 42 H 1.081522 6.846238 4.827577 8.333454 3.146030 43 H 7.522354 1.080745 9.788982 2.939598 8.432209 44 H 3.129031 8.504495 5.763664 8.827455 1.080883 45 H 9.025605 2.709176 11.303993 2.163330 9.528162 46 H 7.750317 4.045417 8.898086 2.146339 7.560584 47 H 10.912006 5.057177 13.179098 3.410084 11.059938 48 H 9.903243 5.899392 11.202274 3.409684 9.435146 26 27 28 29 30 26 C 0.000000 27 C 2.414005 0.000000 28 C 1.383630 2.788651 0.000000 29 C 2.787147 1.384818 2.425971 0.000000 30 C 2.413707 2.414616 1.404327 1.403205 0.000000 31 C 3.715575 3.717448 2.451595 2.452210 1.424284 32 H 6.801511 6.135572 8.068478 7.513588 8.389347 33 H 5.743777 5.148191 6.877710 6.387108 7.165554 34 H 6.964394 6.564139 8.220738 7.883780 8.637058 35 H 6.223693 4.593150 7.151497 5.781382 6.970608 36 H 7.679798 6.284817 8.725817 7.521433 8.665115 37 H 6.513967 5.404041 7.580365 6.646367 7.646465 38 H 6.932345 5.427155 7.824735 6.522366 7.653524 39 H 8.749961 7.029126 9.653050 8.118224 9.379960 40 H 11.157631 10.293534 12.403322 11.629154 12.629128 41 H 11.173444 9.491528 12.118970 10.580975 11.857510 42 H 9.263725 8.788637 10.453177 10.033511 10.813461 43 H 2.900201 4.317604 4.233887 5.311424 5.285981 44 H 9.887355 8.681429 10.705077 9.597561 10.579100 45 H 1.085861 3.403402 2.132010 3.872958 3.392092 46 H 3.392651 1.084633 3.873192 2.148374 3.401764 47 H 2.147391 3.873515 1.084881 3.407953 2.157852 48 H 3.872120 2.148226 3.407970 1.084991 2.156513 31 32 33 34 35 31 C 0.000000 32 H 9.785204 0.000000 33 H 8.489162 3.322201 0.000000 34 H 10.011333 2.573476 1.777398 0.000000 35 H 8.204701 3.060661 4.263720 4.706088 0.000000 36 H 9.934679 2.501293 4.732912 4.521624 1.773664 37 H 8.938708 2.489950 4.906394 4.844699 1.770903 38 H 8.837038 4.029640 2.546788 3.488215 3.450514 39 H 10.537090 4.290733 4.500715 4.655636 3.443919 40 H 13.988007 4.537541 6.138497 4.710522 6.466791 41 H 13.007418 5.791249 6.570942 6.211760 5.492459 42 H 12.126836 4.681498 3.657955 2.547147 6.695946 43 H 6.614748 5.159372 4.578512 5.163479 5.955903 44 H 11.628099 6.869504 4.780501 5.185436 7.112955 45 H 4.581561 6.829796 5.856357 6.896294 6.717778 46 H 4.597677 5.568024 4.741575 6.130065 3.680575 47 H 2.672102 8.947229 7.723859 9.021861 8.189089 48 H 2.672927 8.045163 6.936210 8.471521 5.970224 36 37 38 39 40 36 H 0.000000 37 H 1.771911 0.000000 38 H 3.953839 4.796044 0.000000 39 H 3.078979 4.621525 2.401286 0.000000 40 H 4.984183 6.209437 6.002264 4.952607 0.000000 41 H 4.462078 6.230527 4.736881 2.502422 4.298680 42 H 6.176005 6.987030 4.555632 5.291278 4.179358 43 H 6.857590 5.701264 6.554941 8.252364 9.352767 44 H 7.131312 8.288967 3.756573 4.583622 6.632377 45 H 8.017390 6.787924 7.387269 9.225680 11.170268 46 H 5.416781 4.723280 4.606411 6.041766 9.554578 47 H 9.728307 8.526298 8.821993 10.698149 13.295835 48 H 7.742493 7.010305 6.684682 8.128816 11.991108 41 42 43 44 45 41 H 0.000000 42 H 6.061626 0.000000 43 H 10.419177 7.490711 0.000000 44 H 5.488743 4.161999 9.281089 0.000000 45 H 11.589781 9.190215 2.224387 10.217241 0.000000 46 H 8.490857 8.292133 4.794402 8.012323 4.295356 47 H 13.160983 11.226514 4.680458 11.581135 2.457603 48 H 10.549739 10.525100 6.336321 9.707154 4.957907 46 47 48 46 H 0.000000 47 H 4.958070 0.000000 48 H 2.482909 4.302243 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931257 0.0608499 0.0595384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4268957354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000395 0.000576 -0.000041 Rot= 1.000000 -0.000006 -0.000035 0.000004 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1630 1468. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1465 488. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28140895 A.U. after 9 cycles NFock= 9 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 -0.000045750 -0.000004072 0.000006469 2 9 0.000047182 -0.000049695 0.000047304 3 9 0.000161561 0.000036713 0.000045518 4 8 -0.000018409 0.000091130 0.000015041 5 7 0.000135546 -0.000141015 0.000120587 6 7 -0.000109568 -0.000047287 0.000133083 7 7 -0.000122613 0.000060675 0.000046331 8 7 0.000284679 -0.000164931 -0.000048134 9 7 -0.000063637 -0.000011649 0.000034807 10 6 0.000041237 0.000077860 -0.000059715 11 6 0.000018183 -0.000042133 -0.000050498 12 6 -0.000072895 0.000024197 0.000055967 13 6 -0.000057696 0.000003965 0.000081404 14 6 -0.000014407 -0.000085871 -0.000063820 15 6 0.000033675 0.000042048 -0.000056157 16 6 -0.000046312 0.000014637 -0.000101168 17 6 -0.000072455 -0.000010159 -0.000095289 18 6 -0.000015018 0.000007776 0.000024205 19 6 0.000094642 0.000016577 0.000038045 20 6 0.000069291 -0.000013408 0.000044298 21 6 -0.000167678 -0.000014932 0.000119782 22 6 0.000066965 0.000012739 -0.000021139 23 6 -0.000240679 -0.000048783 -0.000115137 24 6 0.000071664 -0.000008385 0.000059309 25 6 -0.000081464 0.000223477 -0.000204421 26 6 0.000031438 0.000025543 -0.000049364 27 6 0.000037819 0.000011895 -0.000160505 28 6 -0.000107171 -0.000028518 0.000030952 29 6 -0.000049964 -0.000021918 0.000119866 30 6 0.000014320 0.000015850 -0.000052401 31 6 0.000078907 0.000017885 -0.000030104 32 1 -0.000066709 -0.000018268 0.000065876 33 1 0.000020163 -0.000020196 -0.000036024 34 1 0.000035165 0.000022290 0.000013160 35 1 0.000005042 0.000023703 0.000032542 36 1 0.000021081 -0.000009080 0.000003163 37 1 0.000001228 0.000004845 -0.000013251 38 1 0.000004557 0.000008391 -0.000056785 39 1 0.000045774 0.000027750 0.000044739 40 1 -0.000013171 0.000001489 -0.000005321 41 1 -0.000018043 0.000001318 -0.000008880 42 1 0.000009041 -0.000058535 0.000019933 43 1 0.000031609 -0.000021196 -0.000002262 44 1 0.000003099 0.000033413 -0.000019118 45 1 -0.000015525 -0.000001677 0.000036754 46 1 -0.000003005 0.000004749 0.000029964 47 1 0.000025110 0.000001177 0.000010302 48 1 0.000013193 0.000009616 -0.000029908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284679 RMS 0.000069919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254301 RMS 0.000043961 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.95D-06 DEPred=-6.29D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 2.1213D-01 8.2944D-02 Trust test= 9.46D-01 RLast= 2.76D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00327 0.00432 0.00555 0.00739 0.00958 Eigenvalues --- 0.01025 0.01109 0.01272 0.01516 0.01648 Eigenvalues --- 0.01676 0.01699 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02043 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02174 0.02188 Eigenvalues --- 0.02208 0.02214 0.02230 0.02235 0.02257 Eigenvalues --- 0.02259 0.02262 0.02274 0.02344 0.02455 Eigenvalues --- 0.02512 0.02558 0.02786 0.03898 0.04885 Eigenvalues --- 0.04984 0.05410 0.05613 0.05680 0.05700 Eigenvalues --- 0.06000 0.06558 0.07472 0.09267 0.12739 Eigenvalues --- 0.15020 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16031 0.16242 0.16875 Eigenvalues --- 0.17068 0.18820 0.19942 0.21920 0.22130 Eigenvalues --- 0.22390 0.22762 0.23286 0.23593 0.23835 Eigenvalues --- 0.23980 0.24581 0.24778 0.24838 0.24919 Eigenvalues --- 0.25000 0.25000 0.25000 0.25082 0.26213 Eigenvalues --- 0.27800 0.28176 0.28477 0.29539 0.29940 Eigenvalues --- 0.30674 0.32113 0.32834 0.33438 0.34185 Eigenvalues --- 0.34319 0.34509 0.34561 0.34785 0.35205 Eigenvalues --- 0.35316 0.35371 0.35380 0.35465 0.35546 Eigenvalues --- 0.35662 0.35781 0.35849 0.35902 0.35995 Eigenvalues --- 0.36578 0.39162 0.41413 0.41715 0.42200 Eigenvalues --- 0.42804 0.42953 0.43937 0.45060 0.45563 Eigenvalues --- 0.46675 0.46798 0.46965 0.47053 0.47223 Eigenvalues --- 0.47549 0.48019 0.48448 0.49068 0.51401 Eigenvalues --- 0.52399 0.52880 0.54531 0.55432 0.58848 Eigenvalues --- 0.61266 0.64273 1.22150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.16911492D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92288 0.11575 0.05193 -0.04784 -0.05945 RFO-DIIS coefs: 0.01673 Iteration 1 RMS(Cart)= 0.00252057 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32144 0.00003 -0.00007 0.00014 0.00007 3.32150 R2 3.23460 0.00008 -0.00003 0.00027 0.00024 3.23484 R3 2.56713 0.00007 -0.00003 0.00015 0.00012 2.56726 R4 2.53726 -0.00017 0.00006 -0.00032 -0.00027 2.53699 R5 2.66497 0.00006 -0.00004 0.00008 0.00004 2.66502 R6 1.84054 0.00001 -0.00000 0.00001 0.00001 1.84054 R7 2.57110 0.00017 -0.00009 0.00026 0.00017 2.57127 R8 2.73663 -0.00008 0.00004 -0.00020 -0.00015 2.73647 R9 2.54487 -0.00000 0.00002 0.00003 0.00005 2.54492 R10 2.45652 -0.00012 0.00003 -0.00021 -0.00019 2.45633 R11 2.60263 0.00000 -0.00004 -0.00003 -0.00008 2.60255 R12 2.50995 -0.00000 0.00002 0.00000 0.00003 2.50998 R13 2.50162 0.00001 -0.00004 -0.00004 -0.00008 2.50154 R14 2.56066 -0.00001 -0.00003 -0.00005 -0.00008 2.56058 R15 2.20919 -0.00007 0.00000 -0.00006 -0.00006 2.20913 R16 2.94499 0.00010 -0.00018 0.00038 0.00020 2.94519 R17 2.92128 0.00002 -0.00005 0.00007 0.00002 2.92130 R18 2.89040 0.00004 0.00001 -0.00001 0.00000 2.89040 R19 2.88132 0.00006 -0.00003 0.00013 0.00010 2.88142 R20 2.83622 0.00003 -0.00003 0.00006 0.00003 2.83624 R21 2.07171 0.00009 -0.00001 0.00023 0.00022 2.07194 R22 2.06733 0.00001 -0.00000 0.00003 0.00003 2.06736 R23 2.06163 -0.00001 0.00001 0.00004 0.00004 2.06167 R24 2.63567 -0.00006 0.00005 -0.00019 -0.00013 2.63554 R25 2.63895 0.00003 -0.00004 0.00001 -0.00002 2.63893 R26 2.06134 -0.00001 0.00002 -0.00006 -0.00005 2.06129 R27 2.06568 -0.00002 0.00000 -0.00001 -0.00001 2.06567 R28 2.06405 -0.00000 0.00001 -0.00000 0.00000 2.06406 R29 2.61717 -0.00004 0.00002 -0.00007 -0.00005 2.61712 R30 2.62836 -0.00002 0.00002 -0.00003 -0.00001 2.62835 R31 2.05007 0.00001 0.00000 0.00002 0.00002 2.05009 R32 2.60151 -0.00004 0.00003 -0.00005 -0.00003 2.60148 R33 2.76652 0.00004 -0.00003 0.00008 0.00006 2.76657 R34 2.62203 0.00006 -0.00003 0.00011 0.00008 2.62211 R35 2.04609 0.00001 -0.00001 0.00001 0.00001 2.04610 R36 2.62055 0.00001 -0.00003 0.00005 0.00002 2.62057 R37 2.04783 0.00001 -0.00001 0.00003 0.00001 2.04784 R38 2.04378 0.00004 -0.00001 0.00011 0.00009 2.04388 R39 2.04231 0.00002 -0.00001 0.00004 0.00003 2.04234 R40 2.65306 -0.00004 -0.00000 -0.00010 -0.00010 2.65296 R41 2.65210 0.00008 -0.00008 0.00011 0.00003 2.65214 R42 2.04257 0.00004 -0.00003 0.00010 0.00008 2.04265 R43 2.61468 -0.00006 0.00003 -0.00009 -0.00006 2.61462 R44 2.05198 0.00004 -0.00000 0.00011 0.00010 2.05208 R45 2.61693 -0.00005 0.00004 -0.00008 -0.00004 2.61689 R46 2.04966 -0.00001 0.00002 -0.00002 0.00000 2.04966 R47 2.65379 0.00003 -0.00003 0.00002 -0.00001 2.65378 R48 2.05013 0.00003 -0.00001 0.00007 0.00006 2.05019 R49 2.65167 -0.00001 -0.00001 -0.00004 -0.00005 2.65162 R50 2.05034 0.00003 -0.00002 0.00008 0.00007 2.05040 R51 2.69151 0.00001 0.00003 0.00007 0.00010 2.69160 A1 1.55629 0.00001 -0.00003 0.00003 -0.00000 1.55629 A2 1.86536 0.00009 -0.00015 0.00049 0.00035 1.86570 A3 2.09028 0.00007 -0.00004 0.00016 0.00013 2.09040 A4 1.91132 -0.00004 0.00002 -0.00014 -0.00012 1.91120 A5 2.26917 -0.00003 -0.00002 -0.00008 -0.00009 2.26908 A6 1.95242 0.00009 -0.00006 0.00029 0.00023 1.95265 A7 1.77870 0.00014 -0.00021 0.00057 0.00037 1.77906 A8 1.78365 0.00025 -0.00030 0.00088 0.00058 1.78423 A9 1.86370 0.00011 -0.00026 0.00080 0.00054 1.86424 A10 1.89891 -0.00003 -0.00016 0.00023 0.00007 1.89898 A11 1.93384 -0.00003 0.00005 0.00008 0.00013 1.93397 A12 1.92298 -0.00008 0.00009 -0.00045 -0.00036 1.92262 A13 1.91373 -0.00006 0.00021 -0.00064 -0.00043 1.91331 A14 1.92959 0.00010 0.00005 0.00001 0.00006 1.92965 A15 1.93612 0.00007 -0.00003 0.00024 0.00021 1.93634 A16 1.95668 -0.00003 -0.00010 0.00000 -0.00010 1.95659 A17 1.85012 -0.00004 0.00008 -0.00029 -0.00020 1.84992 A18 1.92878 -0.00002 -0.00004 0.00004 -0.00000 1.92878 A19 1.90982 0.00000 0.00007 0.00010 0.00017 1.90999 A20 1.87937 0.00001 0.00002 -0.00011 -0.00009 1.87928 A21 1.93370 0.00002 -0.00009 0.00019 0.00010 1.93380 A22 1.90109 0.00002 0.00003 0.00015 0.00018 1.90127 A23 1.87606 -0.00002 -0.00001 0.00000 -0.00001 1.87605 A24 1.89544 -0.00004 0.00001 -0.00033 -0.00032 1.89512 A25 1.95648 0.00002 0.00003 0.00006 0.00009 1.95657 A26 1.90020 -0.00000 0.00004 -0.00008 -0.00003 1.90017 A27 2.14242 0.00001 0.00006 -0.00014 -0.00007 2.14235 A28 2.11143 -0.00002 -0.00004 0.00007 0.00003 2.11146 A29 2.02930 0.00001 -0.00002 0.00007 0.00005 2.02935 A30 1.92314 -0.00006 0.00004 -0.00044 -0.00040 1.92274 A31 1.93259 0.00002 -0.00001 0.00013 0.00012 1.93271 A32 1.92802 0.00001 0.00001 0.00008 0.00009 1.92811 A33 1.89563 0.00002 -0.00002 0.00014 0.00012 1.89576 A34 1.89241 0.00001 -0.00002 0.00005 0.00003 1.89244 A35 1.89106 -0.00001 0.00000 0.00004 0.00005 1.89111 A36 1.98684 -0.00005 0.00007 -0.00018 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2.13589 0.00002 -0.00000 -0.00005 -0.00005 2.13585 A56 2.21427 0.00010 -0.00017 0.00047 0.00030 2.21458 A57 1.92852 -0.00004 0.00001 -0.00006 -0.00005 1.92847 A58 2.10521 0.00004 -0.00004 0.00018 0.00014 2.10535 A59 2.24943 -0.00001 0.00003 -0.00012 -0.00009 2.24934 A60 2.06873 0.00001 -0.00001 0.00005 0.00004 2.06877 A61 2.08502 0.00003 -0.00000 0.00010 0.00010 2.08512 A62 2.12943 -0.00004 0.00002 -0.00015 -0.00014 2.12929 A63 2.12312 -0.00003 0.00008 -0.00003 0.00005 2.12317 A64 2.08999 0.00001 -0.00005 -0.00002 -0.00006 2.08993 A65 2.07007 0.00001 -0.00003 0.00005 0.00002 2.07009 A66 2.01785 -0.00023 0.00031 -0.00088 -0.00057 2.01728 A67 2.11472 0.00011 -0.00014 0.00042 0.00029 2.11500 A68 2.15059 0.00012 -0.00018 0.00046 0.00028 2.15086 A69 2.11165 -0.00001 0.00002 -0.00002 -0.00001 2.11164 A70 2.09643 -0.00001 -0.00000 -0.00008 -0.00008 2.09635 A71 2.07510 0.00002 -0.00002 0.00010 0.00009 2.07519 A72 2.11011 -0.00003 0.00002 -0.00013 -0.00011 2.11000 A73 2.07123 -0.00001 -0.00001 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D25 3.12778 -0.00001 -0.00008 -0.00020 -0.00028 3.12750 D26 0.01865 0.00001 0.00016 0.00009 0.00025 0.01890 D27 -3.13187 0.00001 -0.00005 0.00074 0.00070 -3.13117 D28 -0.00822 -0.00001 0.00001 -0.00015 -0.00014 -0.00836 D29 -3.14093 0.00000 -0.00008 0.00020 0.00012 -3.14081 D30 -0.93311 0.00001 0.00160 0.00028 0.00189 -0.93123 D31 1.23244 0.00001 0.00146 0.00051 0.00197 1.23441 D32 -3.00472 -0.00001 0.00148 0.00020 0.00169 -3.00303 D33 -2.99256 0.00003 0.00190 -0.00021 0.00169 -2.99087 D34 -0.82701 0.00003 0.00175 0.00002 0.00177 -0.82523 D35 1.21902 0.00001 0.00178 -0.00029 0.00149 1.22051 D36 1.16305 0.00000 0.00164 0.00049 0.00213 1.16517 D37 -2.95458 0.00000 0.00149 0.00072 0.00221 -2.95237 D38 -0.90856 -0.00002 0.00151 0.00041 0.00193 -0.90663 D39 1.28474 -0.00001 0.00117 -0.00025 0.00092 1.28566 D40 -0.80254 -0.00002 0.00118 -0.00035 0.00084 -0.80170 D41 -2.90273 -0.00001 0.00111 -0.00007 0.00103 -2.90170 D42 -2.96082 0.00005 0.00081 0.00060 0.00140 -2.95942 D43 1.23508 0.00005 0.00083 0.00050 0.00132 1.23640 D44 -0.86511 0.00006 0.00075 0.00077 0.00152 -0.86359 D45 -0.84267 -0.00002 0.00117 -0.00050 0.00067 -0.84200 D46 -2.92995 -0.00002 0.00119 -0.00060 0.00059 -2.92936 D47 1.25304 -0.00001 0.00111 -0.00033 0.00079 1.25383 D48 -3.04629 -0.00001 0.00022 -0.00080 -0.00059 -3.04687 D49 0.08664 0.00001 0.00014 0.00004 0.00018 0.08682 D50 1.18405 -0.00009 0.00037 -0.00144 -0.00107 1.18298 D51 -1.96621 -0.00007 0.00030 -0.00059 -0.00030 -1.96650 D52 -0.93956 -0.00001 0.00008 -0.00045 -0.00037 -0.93994 D53 2.19337 0.00001 0.00000 0.00039 0.00040 2.19376 D54 1.11940 0.00000 -0.00041 0.00032 -0.00009 1.11931 D55 -0.97816 0.00000 -0.00041 0.00034 -0.00006 -0.97822 D56 -3.07319 -0.00001 -0.00041 0.00015 -0.00025 -3.07344 D57 -1.06198 0.00000 -0.00023 0.00011 -0.00012 -1.06210 D58 3.12365 0.00000 -0.00023 0.00014 -0.00009 3.12356 D59 1.02862 -0.00001 -0.00023 -0.00005 -0.00028 1.02834 D60 -3.12859 0.00000 -0.00028 0.00017 -0.00011 -3.12870 D61 1.05704 0.00000 -0.00028 0.00020 -0.00008 1.05696 D62 -1.03799 -0.00001 -0.00028 0.00000 -0.00027 -1.03826 D63 1.78767 -0.00004 -0.00021 -0.00091 -0.00112 1.78655 D64 -1.34523 -0.00005 -0.00014 -0.00099 -0.00114 -1.34637 D65 -2.32587 0.00001 -0.00035 -0.00056 -0.00092 -2.32679 D66 0.82442 0.00001 -0.00029 -0.00065 -0.00093 0.82348 D67 -0.24078 0.00001 -0.00027 -0.00050 -0.00077 -0.24154 D68 2.90951 0.00000 -0.00020 -0.00058 -0.00078 2.90873 D69 0.00106 -0.00001 -0.00006 0.00030 0.00023 0.00129 D70 3.12966 0.00001 -0.00008 0.00055 0.00048 3.13014 D71 -3.13225 -0.00003 0.00001 -0.00051 -0.00051 -3.13275 D72 -0.00364 -0.00001 -0.00001 -0.00025 -0.00026 -0.00390 D73 -3.13238 -0.00002 0.00013 -0.00081 -0.00068 -3.13306 D74 0.01613 -0.00002 0.00022 -0.00093 -0.00071 0.01542 D75 0.00108 0.00000 0.00006 -0.00002 0.00004 0.00112 D76 -3.13359 -0.00000 0.00015 -0.00014 0.00001 -3.13357 D77 3.13254 0.00003 -0.00006 0.00058 0.00051 3.13305 D78 -0.00650 0.00002 -0.00005 0.00044 0.00039 -0.00611 D79 0.00371 0.00001 -0.00005 0.00033 0.00028 0.00398 D80 -3.13533 0.00000 -0.00004 0.00019 0.00015 -3.13518 D81 0.00120 0.00000 -0.00006 0.00021 0.00015 0.00135 D82 -3.14071 -0.00000 0.00001 -0.00005 -0.00005 -3.14075 D83 3.13571 0.00001 -0.00015 0.00032 0.00017 3.13588 D84 -0.00619 0.00000 -0.00008 0.00006 -0.00002 -0.00621 D85 0.00546 -0.00000 0.00007 -0.00024 -0.00017 0.00529 D86 3.13958 -0.00002 0.00011 -0.00064 -0.00054 3.13905 D87 -3.13565 0.00001 -0.00002 0.00018 0.00016 -3.13549 D88 -0.00153 -0.00001 0.00002 -0.00022 -0.00021 -0.00173 D89 -3.09490 -0.00002 -0.00031 -0.00079 -0.00110 -3.09600 D90 0.04656 -0.00002 -0.00029 -0.00077 -0.00106 0.04550 D91 0.04619 -0.00003 -0.00022 -0.00123 -0.00144 0.04474 D92 -3.09554 -0.00003 -0.00020 -0.00121 -0.00140 -3.09694 D93 3.14076 0.00000 -0.00005 0.00014 0.00009 3.14085 D94 -0.00118 -0.00000 0.00006 -0.00012 -0.00007 -0.00124 D95 -0.00340 0.00001 -0.00006 0.00027 0.00021 -0.00319 D96 3.13784 0.00001 0.00005 0.00001 0.00006 3.13790 D97 3.14009 -0.00001 0.00010 -0.00039 -0.00029 3.13979 D98 -0.00116 -0.00000 -0.00001 -0.00013 -0.00014 -0.00129 D99 -0.00120 -0.00000 0.00004 -0.00014 -0.00010 -0.00130 D100 3.14074 0.00000 -0.00007 0.00012 0.00006 3.14079 D101 -3.14068 -0.00000 0.00001 -0.00009 -0.00009 -3.14076 D102 0.00509 -0.00001 -0.00002 -0.00014 -0.00016 0.00493 D103 0.00105 -0.00000 -0.00001 -0.00011 -0.00013 0.00092 D104 -3.13637 -0.00001 -0.00004 -0.00016 -0.00020 -3.13657 D105 3.14123 0.00000 -0.00001 0.00008 0.00007 3.14129 D106 0.00097 0.00000 0.00000 0.00013 0.00014 0.00111 D107 -0.00049 0.00000 0.00001 0.00010 0.00011 -0.00039 D108 -3.14075 0.00000 0.00002 0.00015 0.00018 -3.14057 D109 -0.00093 0.00000 0.00001 0.00005 0.00006 -0.00087 D110 -3.14048 0.00000 -0.00001 0.00002 0.00002 -3.14047 D111 3.13654 0.00000 0.00003 0.00010 0.00013 3.13666 D112 -0.00302 0.00000 0.00002 0.00007 0.00009 -0.00293 D113 -0.00017 -0.00000 0.00000 -0.00001 -0.00001 -0.00018 D114 -3.14130 -0.00000 0.00001 -0.00005 -0.00004 -3.14133 D115 3.14007 -0.00000 -0.00001 -0.00007 -0.00009 3.13998 D116 -0.00106 -0.00000 -0.00001 -0.00010 -0.00011 -0.00117 D117 0.00025 0.00000 -0.00000 0.00004 0.00004 0.00029 D118 -3.14049 0.00000 -0.00002 0.00002 0.00000 -3.14048 D119 3.13982 0.00000 0.00002 0.00006 0.00008 3.13990 D120 -0.00092 0.00000 0.00000 0.00004 0.00004 -0.00088 D121 0.00030 -0.00000 -0.00000 -0.00005 -0.00006 0.00024 D122 3.14103 -0.00000 0.00001 -0.00003 -0.00002 3.14101 D123 3.14143 -0.00000 -0.00001 -0.00002 -0.00004 3.14139 D124 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 Item Value Threshold Converged? Maximum Force 0.000254 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.009196 0.000006 NO RMS Displacement 0.002521 0.000004 NO Predicted change in Energy=-1.061163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748130 -1.473053 2.593514 2 9 0 -3.556179 -1.004337 1.737128 3 9 0 -6.956866 -0.993216 -1.489038 4 8 0 -0.809955 0.370907 -1.218142 5 7 0 -2.232601 1.999102 0.842575 6 7 0 1.595015 -1.031325 0.203361 7 7 0 -2.016634 2.779933 -0.250608 8 7 0 -3.906077 3.423101 0.831427 9 7 0 8.774359 0.633509 -1.723494 10 6 0 -1.520169 -0.155750 -0.119471 11 6 0 -0.845637 -1.512717 0.244753 12 6 0 -1.407333 0.830314 1.065736 13 6 0 -2.986758 -0.392491 -0.483536 14 6 0 -0.756901 -2.422227 -0.975852 15 6 0 0.510735 -1.322404 0.858482 16 6 0 -3.938593 -0.804211 0.448980 17 6 0 -3.444729 -0.193667 -1.787698 18 6 0 2.681299 -0.902750 1.040117 19 6 0 -5.273927 -1.012347 0.146379 20 6 0 -4.774175 -0.391400 -2.145424 21 6 0 -3.366268 2.388526 1.456398 22 6 0 2.405268 -1.104534 2.373622 23 6 0 -5.668294 -0.798300 -1.166627 24 6 0 3.988352 -0.576233 0.467124 25 6 0 -3.048946 3.614197 -0.200483 26 6 0 5.140379 -0.485950 1.264351 27 6 0 4.105938 -0.345589 -0.912242 28 6 0 6.368784 -0.175442 0.708521 29 6 0 5.330461 -0.034736 -1.479322 30 6 0 6.475357 0.053561 -0.672897 31 6 0 7.737891 0.372198 -1.250141 32 1 0 -1.490475 -1.977510 0.999930 33 1 0 -0.363792 1.145166 1.159151 34 1 0 -1.725400 0.379184 2.006784 35 1 0 -0.107005 -1.976820 -1.730218 36 1 0 -1.745672 -2.578091 -1.415077 37 1 0 -0.346712 -3.395634 -0.697936 38 1 0 -1.052224 1.311743 -1.287128 39 1 0 -2.721976 0.119482 -2.533680 40 1 0 -5.977192 -1.326800 0.907223 41 1 0 -5.118899 -0.234930 -3.160818 42 1 0 -3.742762 1.897234 2.343350 43 1 0 3.077030 -1.063114 3.219236 44 1 0 -3.175006 4.393562 -0.938789 45 1 0 5.078233 -0.664292 2.333717 46 1 0 3.216287 -0.414162 -1.528884 47 1 0 7.253361 -0.109103 1.333147 48 1 0 5.411876 0.142236 -2.546719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413634 0.000000 3 F 8.732950 4.687530 0.000000 4 O 4.511822 4.262237 6.302279 0.000000 5 N 4.899632 3.401872 6.058801 2.986887 0.000000 6 N 2.573940 5.374753 8.717817 3.125829 4.923690 7 N 5.815568 4.543346 6.338474 2.862796 1.360657 8 N 6.981325 4.532651 5.847711 4.806515 2.197366 9 N 9.353850 12.911259 15.816846 9.601220 11.384319 10 C 3.773691 2.883122 5.668751 1.410266 2.465051 11 C 2.838722 3.135709 6.373620 2.385241 3.822817 12 C 3.505085 2.904178 6.375691 2.404998 1.448079 13 C 4.958350 2.372750 4.139283 2.420928 2.836731 14 C 3.988285 4.148088 6.383181 2.804125 5.003251 15 C 1.757665 4.172885 7.834812 2.987289 4.307963 16 C 5.197282 1.358534 3.591881 3.734779 3.305131 17 C 6.197734 3.618564 3.614358 2.754118 3.632606 18 C 2.544687 6.277124 9.964890 4.348654 5.710182 19 C 6.516586 2.341197 2.346750 4.868507 4.336264 20 C 7.356858 4.115023 2.357364 4.141980 4.593717 21 C 5.756134 3.409749 5.744925 4.214105 1.346711 22 C 1.711802 5.996167 10.128281 5.041364 5.786751 23 C 7.467559 3.596564 1.342519 4.997315 4.864806 24 C 3.978047 7.662645 11.126465 5.173098 6.743409 25 C 6.935727 5.034131 6.177416 4.070336 2.088760 26 C 4.693921 8.724813 12.416996 6.504111 7.791932 27 C 4.983610 8.133950 11.096745 4.977243 6.982409 28 C 6.068669 10.012491 13.530371 7.452840 8.873017 29 C 6.297182 9.500423 12.324657 6.159340 8.168696 30 C 6.767652 10.371069 13.497645 7.312576 9.050431 31 C 8.187514 11.763275 14.759989 8.547906 10.316829 32 H 2.793803 2.399512 6.086478 3.301215 4.048328 33 H 3.185724 3.891754 7.419852 2.539698 2.078911 34 H 3.145374 2.310540 6.439913 3.352351 2.058342 35 H 4.436180 4.986483 6.924322 2.503634 5.190894 36 H 4.848603 3.961191 5.447370 3.100152 5.126869 37 H 3.965935 4.684924 7.077540 3.830410 5.918862 38 H 5.104482 4.558524 6.341798 0.973974 2.530096 39 H 6.392645 4.494292 4.501518 2.334454 3.895068 40 H 6.935050 2.579540 2.610193 5.839497 5.008769 41 H 8.310674 5.198457 2.597685 4.765294 5.417451 42 H 5.620456 2.970090 5.776882 4.859553 2.131499 43 H 2.446090 6.797026 11.083853 6.070865 6.574030 44 H 7.892105 6.036815 6.604741 4.674747 3.129668 45 H 4.412639 8.661675 12.631913 6.953999 7.922465 46 H 4.920082 7.541978 10.189697 4.113820 6.413894 47 H 6.765125 10.854068 14.514714 8.470924 9.729782 48 H 7.126127 10.004598 12.465701 6.366207 8.565821 6 7 8 9 10 6 N 0.000000 7 N 5.270273 0.000000 8 N 7.106222 2.270344 0.000000 9 N 7.617573 11.100543 13.232645 0.000000 10 C 3.251956 2.980253 4.405103 10.448594 0.000000 11 C 2.488018 4.476992 5.837189 10.051099 1.558529 12 C 3.636411 2.430025 3.608485 10.558664 1.545887 13 C 4.676813 3.325608 4.139205 11.870722 1.529534 14 C 2.976014 5.401423 6.881237 10.037002 2.540253 15 C 1.299836 4.944374 6.482960 8.875792 2.538118 16 C 5.543711 4.126674 4.244701 12.977127 2.567570 17 C 5.483156 3.639285 4.489283 12.247222 2.547225 18 C 1.377210 6.107266 7.883531 6.864620 4.422102 19 C 6.869205 5.014872 4.691854 14.267432 3.859422 20 C 6.818568 4.609958 4.915857 13.593794 3.840388 21 C 6.154657 2.211014 1.323755 12.672277 3.516359 22 C 2.317736 6.444290 7.919022 7.769973 4.746025 23 C 7.395054 5.193983 4.991778 14.524132 4.326240 24 C 2.450457 6.916562 8.857166 5.400754 5.555600 25 C 6.581059 1.328223 1.355002 12.287986 4.068934 26 C 3.740687 8.011487 9.864404 4.835930 6.810792 27 C 2.831879 6.905978 9.024178 4.838483 5.684857 28 C 4.876125 8.942561 10.887487 3.515095 7.932309 29 C 4.216416 7.963159 10.129651 3.516619 6.985339 30 C 5.075681 8.928904 11.017756 2.593358 8.017388 31 C 6.466643 10.096881 12.215683 1.169022 9.341777 32 H 3.324160 4.947116 5.918625 10.936237 2.138399 33 H 3.080191 2.718781 4.224236 9.595689 2.159737 34 H 4.033240 3.308207 3.924570 11.145609 2.202097 35 H 2.744004 5.335038 7.081957 9.257024 2.812088 36 H 4.021444 5.489793 6.762280 11.003661 2.756299 37 H 3.189451 6.412984 7.842396 10.023957 3.494062 38 H 3.836587 2.039618 4.134076 9.859622 1.932856 39 H 5.239481 3.576021 4.862092 11.536305 2.710812 40 H 7.610588 5.821670 5.182356 15.111974 4.721283 41 H 7.551727 5.213709 5.548887 13.994381 4.712422 42 H 6.453516 3.238409 2.154263 13.221745 3.901301 43 H 3.360489 7.263212 8.636639 7.731020 5.753652 44 H 7.313481 2.102194 2.147073 12.551537 4.909787 45 H 4.099504 8.299310 9.984061 5.639734 7.058020 46 H 2.451547 6.262562 8.427557 5.659298 4.948458 47 H 5.843269 9.838069 11.715854 3.493990 8.893092 48 H 4.848568 8.210501 10.440316 3.496475 7.350753 11 12 13 14 15 11 C 0.000000 12 C 2.545449 0.000000 13 C 2.523828 2.527860 0.000000 14 C 1.524782 3.894890 3.055236 0.000000 15 C 1.500875 2.890698 3.859819 2.486221 0.000000 16 C 3.179633 3.075604 1.394665 3.843343 4.498081 17 C 3.553313 3.652616 1.396463 3.584689 4.891013 18 C 3.666598 4.440843 5.891413 4.265461 2.218209 19 C 4.457556 4.380772 2.451970 4.863198 5.836570 20 C 4.733256 4.810380 2.440642 4.650876 6.149837 21 C 4.800141 2.533390 3.411953 5.988988 5.399967 22 C 3.907311 4.471032 6.143638 4.791096 2.435646 23 C 5.075471 5.078545 2.796771 5.176419 6.523507 24 C 4.928884 5.608041 7.041993 5.292192 3.578233 25 C 5.598040 3.471052 4.017155 6.503313 6.177601 26 C 6.158426 6.681657 8.313495 6.598908 4.722075 27 C 5.217175 5.974220 7.105795 5.288069 4.124938 28 C 7.351955 7.849022 9.433677 7.659017 5.971160 29 C 6.580353 7.254205 8.384253 6.558168 5.509371 30 C 7.542695 8.109438 9.474515 7.650285 6.309922 31 C 8.914289 9.445013 10.779170 8.946817 7.716848 32 H 1.096423 2.809826 2.636630 2.153978 2.110454 33 H 2.851779 1.094000 3.455830 4.176011 2.635166 34 H 2.730939 1.090989 2.896239 4.204998 3.035506 35 H 2.159046 4.169918 3.515294 1.090789 2.740663 36 H 2.167976 4.229200 2.680468 1.093106 3.440522 37 H 2.164016 4.700436 4.004332 1.092251 2.730557 38 H 3.219769 2.427724 2.700480 3.758543 3.739681 39 H 3.728862 3.897353 2.129628 3.570523 4.902675 40 H 5.177479 5.055876 3.427804 5.656622 6.488111 41 H 5.611722 5.724878 3.426178 5.346529 7.002153 42 H 4.942187 2.867899 3.715598 6.212102 5.537430 43 H 4.943380 5.322795 7.136510 5.843371 3.496607 44 H 6.458395 4.454158 4.811340 7.232122 7.034709 45 H 6.338440 6.775263 8.547213 6.934866 4.844736 46 H 4.566381 5.445974 6.290547 4.486022 3.720811 47 H 8.291471 8.715597 10.403878 8.651376 6.867344 48 H 7.048947 7.747574 8.664855 6.862791 6.145059 16 17 18 19 20 16 C 0.000000 17 C 2.370527 0.000000 18 C 6.646964 6.784361 0.000000 19 C 1.384921 2.785114 8.006023 0.000000 20 C 2.756728 1.390861 8.123623 2.426456 0.000000 21 C 3.396471 4.147051 6.897742 4.113544 4.762700 22 C 6.636189 7.236624 1.376643 7.996196 8.513210 23 C 2.366873 2.386536 8.636917 1.387561 1.386744 24 C 7.930243 7.776970 1.464008 9.278086 9.145570 25 C 4.553637 4.144360 7.401189 5.145461 4.775355 26 C 9.121066 9.116167 2.504212 10.487361 10.484936 27 C 8.171765 7.602768 2.480267 9.462934 8.965448 28 C 10.329798 10.126029 3.773125 11.686280 11.504659 29 C 9.498726 8.782044 3.757536 10.772728 10.132846 30 C 10.509269 9.985589 4.271278 11.825948 11.354219 31 C 11.857960 11.209823 5.695603 13.159584 12.567275 32 H 2.770100 3.843446 4.308182 3.996824 4.815775 33 H 4.133233 4.468620 3.671609 5.458021 5.721252 34 H 2.953879 4.205038 4.690074 4.241404 5.208614 35 H 4.561248 3.784619 4.074681 5.581121 4.946558 36 H 3.380867 2.951461 5.332243 4.163927 3.806161 37 H 4.575204 4.586707 4.290006 5.538084 5.542840 38 H 3.977746 2.870698 4.925367 5.027834 4.182139 39 H 3.351064 1.084860 6.558381 3.869911 2.150177 40 H 2.153827 3.867811 8.669888 1.082749 3.411873 41 H 3.840293 2.165642 8.884646 3.400877 1.083671 42 H 3.305268 4.639639 7.127895 3.954341 5.143030 43 H 7.547206 8.267930 2.220559 8.898512 9.532691 44 H 5.433766 4.672907 8.140227 5.899738 5.187405 45 H 9.212760 9.478841 2.734146 10.586444 10.826223 46 H 7.433464 6.669687 2.669212 8.674564 8.014245 47 H 11.248322 11.144323 4.649676 12.615753 12.523648 48 H 9.864140 8.895414 4.627465 11.080263 10.207911 21 22 23 24 25 21 C 0.000000 22 C 6.808332 0.000000 23 C 4.726039 8.820972 0.000000 24 C 7.991175 2.533770 9.796390 0.000000 25 C 2.085238 7.657733 5.221547 8.217600 0.000000 26 C 8.981232 3.015619 11.083078 1.403884 9.274804 27 C 8.301789 3.776926 9.788017 1.403450 8.208463 28 C 10.094775 4.398321 12.198171 2.425977 10.192217 29 C 9.493352 4.954432 11.029660 2.425515 9.228466 30 C 10.336514 5.214219 12.183500 2.807398 10.179078 31 C 11.605742 6.614322 13.457445 4.231733 11.312302 32 H 4.773806 4.222077 4.851667 5.680230 5.927648 33 H 3.263304 3.768791 6.109340 4.731097 3.892912 34 H 2.651948 4.404362 5.196481 5.994192 4.133898 35 H 6.311383 4.890184 5.712660 4.854060 6.500352 36 H 5.961458 5.809984 4.314667 6.358391 6.443461 37 H 6.871344 4.717733 5.940121 5.300865 7.529094 38 H 3.747158 5.585135 5.076899 5.661206 3.235582 39 H 4.635126 7.201976 3.375196 7.383586 4.214707 40 H 4.574075 8.512659 2.162310 10.003454 5.849367 41 H 5.592220 9.380795 2.143833 9.809203 5.278643 42 H 1.081572 6.841768 4.826336 8.331169 3.146494 43 H 7.519142 1.080761 9.787064 2.939674 8.432040 44 H 3.129484 8.505326 5.764011 8.831146 1.080924 45 H 9.022137 2.709270 11.303017 2.163276 9.527783 46 H 7.752225 4.045233 8.900256 2.146252 7.566073 47 H 10.910080 5.057417 13.179265 3.410057 11.061306 48 H 9.905886 5.899481 11.205330 3.409673 9.441655 26 27 28 29 30 26 C 0.000000 27 C 2.413985 0.000000 28 C 1.383597 2.788600 0.000000 29 C 2.787017 1.384798 2.425813 0.000000 30 C 2.413746 2.414695 1.404321 1.403176 0.000000 31 C 3.715664 3.717590 2.451678 2.452313 1.424336 32 H 6.801684 6.135097 8.068477 7.513071 8.389165 33 H 5.741734 5.146991 6.875657 6.385783 7.163935 34 H 6.959783 6.561289 8.216380 7.880954 8.633605 35 H 6.222955 4.591175 7.150402 5.779331 6.969064 36 H 7.679459 6.283172 8.725066 7.519603 8.663817 37 H 6.513448 5.401370 7.579291 6.643530 7.644488 38 H 6.934701 5.430831 7.827240 6.525995 7.656681 39 H 8.752612 7.033190 9.656126 8.122634 9.383911 40 H 11.155042 10.292849 12.401138 11.628759 12.628070 41 H 11.175774 9.495576 12.121971 10.585680 11.861692 42 H 9.260345 8.788130 10.450455 10.033379 10.812346 43 H 2.900363 4.317708 4.234064 5.311493 5.286236 44 H 9.889848 8.687486 10.708565 9.604424 10.584697 45 H 1.085915 3.403406 2.132078 3.872883 3.392197 46 H 3.392557 1.084633 3.873139 2.148523 3.401913 47 H 2.147426 3.873495 1.084912 3.407793 2.157768 48 H 3.872026 2.148247 3.407812 1.085027 2.156400 31 32 33 34 35 31 C 0.000000 32 H 9.785024 0.000000 33 H 8.487605 3.323533 0.000000 34 H 10.008071 2.573509 1.777410 0.000000 35 H 8.203093 3.060670 4.261595 4.704800 0.000000 36 H 9.933245 2.501616 4.732746 4.522722 1.773717 37 H 8.936571 2.490386 4.905908 4.844124 1.770903 38 H 8.840262 4.030122 2.546756 3.488938 3.450278 39 H 10.541354 4.289565 4.500007 4.655794 3.446463 40 H 13.987291 4.534605 6.138757 4.711385 6.468209 41 H 13.012160 5.789117 6.570985 6.212655 5.495442 42 H 12.126182 4.678805 3.658602 2.547058 6.694847 43 H 6.615065 5.159801 4.578178 5.158837 5.955673 44 H 11.634415 6.869267 4.780831 5.185845 7.114827 45 H 4.581717 6.830187 5.854005 6.890946 6.717513 46 H 4.597930 5.567097 4.740675 6.127855 3.677867 47 H 2.672041 8.947438 7.721689 9.017225 8.188257 48 H 2.672890 8.044532 6.935250 8.469430 5.967840 36 37 38 39 40 36 H 0.000000 37 H 1.771935 0.000000 38 H 3.953233 4.796279 0.000000 39 H 3.079179 4.622539 2.400719 0.000000 40 H 4.986439 6.209582 6.002699 4.952573 0.000000 41 H 4.462811 6.231340 4.737168 2.502828 4.298582 42 H 6.175976 6.985487 4.556551 5.290352 4.177264 43 H 6.857876 5.701482 6.557286 8.253669 9.348469 44 H 7.132587 8.290285 3.758344 4.584395 6.631933 45 H 8.017590 6.788312 7.389027 9.227627 11.166746 46 H 5.414478 4.719599 4.610572 6.046268 9.554453 47 H 9.727858 8.525708 8.824250 10.701025 13.293296 48 H 7.740238 7.006844 6.688715 8.133894 11.991608 41 42 43 44 45 41 H 0.000000 42 H 6.061002 0.000000 43 H 10.419416 7.486014 0.000000 44 H 5.489906 4.162503 9.281834 0.000000 45 H 11.591193 9.185393 2.224414 10.217980 0.000000 46 H 8.495331 8.292472 4.794286 8.019417 4.295241 47 H 13.163752 11.223217 4.680727 11.583891 2.457754 48 H 10.555406 10.526167 6.336452 9.715645 4.957869 46 47 48 46 H 0.000000 47 H 4.958049 0.000000 48 H 2.483179 4.302046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932924 0.0608410 0.0595367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4888714160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000168 -0.000093 0.000361 Rot= 1.000000 0.000045 -0.000007 0.000017 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2627 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1363 788. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141006 A.U. after 8 cycles NFock= 8 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 0.000004557 -0.000014585 0.000015104 2 9 -0.000004809 -0.000025421 0.000031655 3 9 0.000075617 0.000015498 0.000015806 4 8 -0.000004227 0.000047316 0.000030096 5 7 0.000091813 -0.000014955 -0.000006475 6 7 -0.000055299 -0.000007555 0.000022723 7 7 0.000027257 -0.000018847 -0.000019350 8 7 0.000048533 -0.000065103 0.000013383 9 7 -0.000002672 -0.000001219 0.000004930 10 6 -0.000026164 0.000054895 -0.000006964 11 6 0.000011177 -0.000056132 -0.000015183 12 6 -0.000050086 0.000028456 0.000027764 13 6 -0.000003097 -0.000007581 0.000016162 14 6 -0.000007157 -0.000028100 -0.000022546 15 6 0.000010710 0.000000177 -0.000021438 16 6 -0.000045555 -0.000010253 -0.000058502 17 6 -0.000045953 -0.000001692 -0.000065625 18 6 0.000000888 -0.000010771 0.000024855 19 6 0.000055905 0.000003021 0.000037809 20 6 0.000046470 0.000007167 0.000008958 21 6 -0.000123678 0.000021186 0.000044321 22 6 0.000026399 0.000008317 -0.000016123 23 6 -0.000108771 -0.000015320 -0.000046814 24 6 0.000023352 -0.000003636 0.000037540 25 6 -0.000004852 0.000032193 -0.000011705 26 6 0.000024487 0.000009076 0.000015806 27 6 0.000033301 0.000009181 -0.000105768 28 6 -0.000017582 -0.000014904 0.000045691 29 6 -0.000039353 -0.000005109 0.000012233 30 6 0.000010215 0.000006244 -0.000027766 31 6 -0.000024536 0.000001939 0.000018235 32 1 -0.000004855 0.000016676 -0.000002180 33 1 -0.000000425 -0.000002313 -0.000019086 34 1 0.000033703 0.000024398 -0.000003681 35 1 0.000007314 0.000008145 0.000000434 36 1 0.000012393 0.000002347 0.000002788 37 1 -0.000003727 0.000010591 -0.000006000 38 1 -0.000014085 -0.000017094 0.000004139 39 1 0.000013996 0.000017705 0.000016701 40 1 -0.000009609 -0.000001376 -0.000001590 41 1 -0.000007333 0.000002962 -0.000011078 42 1 0.000015564 -0.000003800 0.000003243 43 1 0.000009049 -0.000015686 0.000000607 44 1 0.000005919 -0.000001258 0.000005451 45 1 -0.000001388 0.000006821 0.000002221 46 1 0.000016586 0.000006511 0.000008879 47 1 0.000001901 -0.000002963 0.000013072 48 1 -0.000001892 0.000004853 -0.000012736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123678 RMS 0.000029687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078716 RMS 0.000020926 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.11D-06 DEPred=-1.06D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-03 DXNew= 2.1213D-01 2.5439D-02 Trust test= 1.05D+00 RLast= 8.48D-03 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00355 0.00446 0.00476 0.00730 0.00926 Eigenvalues --- 0.00990 0.01085 0.01273 0.01506 0.01654 Eigenvalues --- 0.01686 0.01694 0.01759 0.01762 0.01801 Eigenvalues --- 0.01947 0.02039 0.02044 0.02120 0.02129 Eigenvalues --- 0.02140 0.02159 0.02171 0.02173 0.02189 Eigenvalues --- 0.02207 0.02214 0.02229 0.02236 0.02256 Eigenvalues --- 0.02260 0.02270 0.02274 0.02343 0.02454 Eigenvalues --- 0.02541 0.02587 0.02793 0.03901 0.04886 Eigenvalues --- 0.04953 0.05412 0.05638 0.05697 0.05810 Eigenvalues --- 0.06293 0.06587 0.07573 0.09265 0.12613 Eigenvalues --- 0.14319 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16028 0.16081 0.16238 0.16867 Eigenvalues --- 0.17171 0.18988 0.19824 0.21841 0.22121 Eigenvalues --- 0.22350 0.22621 0.23257 0.23603 0.23789 Eigenvalues --- 0.24150 0.24485 0.24665 0.24909 0.24938 Eigenvalues --- 0.25000 0.25000 0.25015 0.25415 0.27056 Eigenvalues --- 0.27223 0.27959 0.28438 0.29513 0.29589 Eigenvalues --- 0.30368 0.32370 0.33231 0.33477 0.34309 Eigenvalues --- 0.34356 0.34511 0.34578 0.34825 0.35201 Eigenvalues --- 0.35328 0.35361 0.35378 0.35472 0.35558 Eigenvalues --- 0.35665 0.35721 0.35859 0.35904 0.36338 Eigenvalues --- 0.36527 0.39381 0.41416 0.41938 0.42170 Eigenvalues --- 0.42748 0.42990 0.44787 0.45269 0.45934 Eigenvalues --- 0.46379 0.46716 0.46977 0.47055 0.47476 Eigenvalues --- 0.47779 0.48112 0.48402 0.49780 0.51152 Eigenvalues --- 0.52382 0.52970 0.54728 0.55364 0.58939 Eigenvalues --- 0.61688 0.64475 1.22216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.01763410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64518 -0.28503 -0.09761 -0.19298 -0.07350 RFO-DIIS coefs: 0.03901 -0.03507 Iteration 1 RMS(Cart)= 0.00341010 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32150 0.00002 -0.00021 0.00019 -0.00002 3.32149 R2 3.23484 0.00002 0.00013 0.00003 0.00016 3.23500 R3 2.56726 0.00003 0.00000 0.00007 0.00008 2.56734 R4 2.53699 -0.00008 -0.00002 -0.00016 -0.00018 2.53681 R5 2.66502 -0.00002 0.00016 -0.00016 0.00000 2.66502 R6 1.84054 -0.00002 -0.00001 -0.00001 -0.00002 1.84052 R7 2.57127 0.00001 0.00005 0.00000 0.00006 2.57133 R8 2.73647 -0.00007 -0.00001 -0.00017 -0.00018 2.73629 R9 2.54492 0.00006 -0.00007 0.00017 0.00010 2.54502 R10 2.45633 -0.00003 -0.00004 -0.00004 -0.00008 2.45625 R11 2.60255 0.00003 -0.00012 0.00010 -0.00002 2.60253 R12 2.50998 0.00000 0.00004 0.00000 0.00004 2.51002 R13 2.50154 -0.00004 0.00001 -0.00011 -0.00011 2.50143 R14 2.56058 0.00002 -0.00007 0.00004 -0.00003 2.56055 R15 2.20913 -0.00000 -0.00004 0.00001 -0.00003 2.20910 R16 2.94519 0.00007 -0.00010 0.00034 0.00024 2.94543 R17 2.92130 0.00001 0.00008 -0.00007 0.00001 2.92132 R18 2.89040 0.00005 -0.00013 0.00024 0.00011 2.89051 R19 2.88142 0.00002 -0.00003 0.00009 0.00006 2.88148 R20 2.83624 0.00003 0.00003 0.00006 0.00009 2.83633 R21 2.07194 -0.00000 0.00021 -0.00014 0.00008 2.07201 R22 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 R23 2.06167 -0.00003 0.00003 -0.00004 -0.00001 2.06166 R24 2.63554 0.00002 -0.00006 0.00005 -0.00000 2.63553 R25 2.63893 0.00004 -0.00015 0.00018 0.00004 2.63897 R26 2.06129 0.00000 -0.00006 0.00005 -0.00001 2.06128 R27 2.06567 -0.00001 0.00004 -0.00007 -0.00004 2.06563 R28 2.06406 -0.00001 0.00002 -0.00004 -0.00002 2.06403 R29 2.61712 -0.00003 0.00001 -0.00008 -0.00007 2.61705 R30 2.62835 -0.00002 0.00006 -0.00008 -0.00002 2.62833 R31 2.05009 0.00000 0.00003 -0.00003 0.00001 2.05009 R32 2.60148 -0.00002 0.00002 -0.00005 -0.00003 2.60145 R33 2.76657 0.00003 0.00001 0.00007 0.00008 2.76666 R34 2.62211 0.00003 0.00000 0.00008 0.00008 2.62219 R35 2.04610 0.00001 -0.00001 0.00003 0.00002 2.04612 R36 2.62057 0.00001 -0.00005 0.00006 0.00001 2.62057 R37 2.04784 0.00001 -0.00002 0.00004 0.00002 2.04786 R38 2.04388 -0.00001 0.00008 -0.00005 0.00003 2.04391 R39 2.04234 0.00001 -0.00000 0.00002 0.00002 2.04236 R40 2.65296 0.00001 -0.00008 0.00005 -0.00003 2.65293 R41 2.65214 0.00008 -0.00011 0.00024 0.00012 2.65226 R42 2.04265 -0.00000 0.00006 -0.00004 0.00002 2.04267 R43 2.61462 -0.00004 -0.00000 -0.00009 -0.00009 2.61453 R44 2.05208 -0.00000 0.00008 -0.00003 0.00005 2.05213 R45 2.61689 -0.00005 0.00006 -0.00014 -0.00008 2.61681 R46 2.04966 -0.00002 0.00004 -0.00007 -0.00004 2.04962 R47 2.65378 0.00004 -0.00007 0.00012 0.00005 2.65383 R48 2.05019 0.00001 0.00003 0.00002 0.00004 2.05023 R49 2.65162 0.00001 -0.00007 0.00006 -0.00001 2.65161 R50 2.05040 0.00001 0.00002 0.00004 0.00006 2.05047 R51 2.69160 -0.00003 0.00013 -0.00014 -0.00000 2.69160 A1 1.55629 0.00001 0.00000 0.00003 0.00004 1.55633 A2 1.86570 -0.00002 0.00003 -0.00010 -0.00006 1.86564 A3 2.09040 -0.00004 0.00013 -0.00020 -0.00006 2.09034 A4 1.91120 0.00003 -0.00005 0.00010 0.00005 1.91125 A5 2.26908 0.00002 -0.00020 0.00006 -0.00014 2.26893 A6 1.95265 0.00002 0.00007 0.00008 0.00015 1.95280 A7 1.77906 -0.00002 0.00015 -0.00013 0.00002 1.77909 A8 1.78423 0.00004 0.00022 0.00003 0.00025 1.78447 A9 1.86424 0.00004 0.00030 -0.00016 0.00015 1.86439 A10 1.89898 -0.00006 -0.00001 -0.00046 -0.00047 1.89850 A11 1.93397 -0.00001 -0.00011 0.00010 -0.00001 1.93397 A12 1.92262 0.00001 0.00003 0.00014 0.00017 1.92278 A13 1.91331 -0.00004 -0.00037 0.00027 -0.00010 1.91320 A14 1.92965 0.00006 0.00017 0.00010 0.00026 1.92992 A15 1.93634 0.00001 -0.00001 0.00011 0.00010 1.93643 A16 1.95659 0.00002 0.00006 0.00004 0.00009 1.95668 A17 1.84992 -0.00002 -0.00003 -0.00014 -0.00017 1.84975 A18 1.92878 -0.00003 0.00005 -0.00020 -0.00016 1.92862 A19 1.90999 0.00001 -0.00006 0.00017 0.00012 1.91011 A20 1.87928 0.00001 -0.00000 0.00003 0.00003 1.87931 A21 1.93380 -0.00005 0.00007 -0.00031 -0.00024 1.93356 A22 1.90127 0.00001 0.00015 -0.00018 -0.00003 1.90123 A23 1.87605 0.00002 -0.00012 0.00031 0.00019 1.87623 A24 1.89512 -0.00001 -0.00014 -0.00020 -0.00034 1.89478 A25 1.95657 0.00004 0.00008 0.00034 0.00042 1.95699 A26 1.90017 -0.00001 -0.00004 0.00004 0.00000 1.90017 A27 2.14235 0.00006 -0.00005 0.00010 0.00005 2.14240 A28 2.11146 -0.00005 -0.00002 -0.00003 -0.00005 2.11142 A29 2.02935 -0.00001 0.00008 -0.00008 0.00000 2.02935 A30 1.92274 -0.00001 -0.00022 0.00002 -0.00020 1.92254 A31 1.93271 0.00000 0.00001 0.00004 0.00005 1.93277 A32 1.92811 -0.00000 0.00008 -0.00006 0.00002 1.92812 A33 1.89576 0.00001 0.00006 0.00004 0.00010 1.89585 A34 1.89244 0.00000 0.00004 -0.00002 0.00001 1.89245 A35 1.89111 0.00000 0.00005 -0.00002 0.00003 1.89114 A36 1.98673 -0.00002 0.00002 -0.00011 -0.00009 1.98664 A37 2.11162 0.00005 0.00015 0.00015 0.00030 2.11192 A38 2.18481 -0.00003 -0.00017 -0.00004 -0.00021 2.18460 A39 2.07758 0.00002 -0.00011 0.00009 -0.00002 2.07756 A40 2.04480 -0.00002 0.00016 -0.00014 0.00002 2.04482 A41 2.16075 0.00000 -0.00006 0.00005 -0.00001 2.16074 A42 2.13344 0.00001 -0.00003 0.00002 -0.00000 2.13344 A43 2.05419 -0.00002 -0.00010 -0.00009 -0.00019 2.05400 A44 2.09553 0.00002 0.00013 0.00007 0.00019 2.09572 A45 2.00060 -0.00001 -0.00004 -0.00001 -0.00004 2.00056 A46 2.07970 0.00003 -0.00012 0.00019 0.00007 2.07977 A47 2.20288 -0.00003 0.00015 -0.00019 -0.00003 2.20285 A48 2.04611 0.00001 0.00003 0.00002 0.00005 2.04615 A49 2.11340 0.00000 0.00001 0.00002 0.00003 2.11344 A50 2.12367 -0.00001 -0.00003 -0.00005 -0.00008 2.12360 A51 2.06743 0.00000 0.00001 0.00002 0.00003 2.06746 A52 2.12296 0.00001 0.00000 0.00004 0.00004 2.12300 A53 2.09280 -0.00001 -0.00001 -0.00006 -0.00007 2.09273 A54 1.93273 -0.00004 -0.00008 -0.00010 -0.00018 1.93255 A55 2.13585 0.00001 -0.00004 0.00001 -0.00003 2.13582 A56 2.21458 0.00003 0.00013 0.00008 0.00021 2.21478 A57 1.92847 -0.00001 -0.00005 -0.00000 -0.00006 1.92841 A58 2.10535 0.00001 0.00005 0.00003 0.00007 2.10543 A59 2.24934 -0.00000 0.00001 -0.00003 -0.00002 2.24932 A60 2.06877 0.00000 -0.00002 0.00002 0.00000 2.06877 A61 2.08512 0.00000 0.00005 0.00001 0.00006 2.08518 A62 2.12929 -0.00001 -0.00003 -0.00003 -0.00006 2.12923 A63 2.12317 -0.00004 0.00014 -0.00024 -0.00010 2.12307 A64 2.08993 0.00003 -0.00008 0.00014 0.00007 2.08999 A65 2.07009 0.00001 -0.00006 0.00010 0.00004 2.07013 A66 2.01728 -0.00001 -0.00024 0.00009 -0.00015 2.01713 A67 2.11500 -0.00000 0.00015 -0.00010 0.00006 2.11506 A68 2.15086 0.00001 0.00008 0.00001 0.00010 2.15096 A69 2.11164 -0.00001 0.00003 -0.00005 -0.00002 2.11162 A70 2.09635 0.00001 -0.00005 0.00004 -0.00001 2.09635 A71 2.07519 0.00000 0.00002 0.00000 0.00002 2.07521 A72 2.11000 -0.00001 -0.00003 -0.00004 -0.00007 2.10993 A73 2.07106 0.00001 -0.00010 0.00007 -0.00003 2.07103 A74 2.10212 0.00000 0.00013 -0.00003 0.00010 2.10222 A75 2.09341 -0.00001 0.00012 -0.00009 0.00003 2.09344 A76 2.10171 -0.00000 0.00004 -0.00004 -0.00000 2.10171 A77 2.08806 0.00001 -0.00016 0.00013 -0.00003 2.08803 A78 2.09471 -0.00001 0.00016 -0.00011 0.00006 2.09477 A79 2.10112 0.00000 -0.00001 0.00000 -0.00001 2.10111 A80 2.08735 0.00001 -0.00015 0.00010 -0.00004 2.08731 A81 2.08651 0.00002 -0.00022 0.00019 -0.00003 2.08648 A82 2.09718 -0.00001 0.00010 -0.00010 0.00000 2.09718 A83 2.09949 -0.00001 0.00011 -0.00008 0.00003 2.09952 A84 3.14117 0.00000 -0.00003 0.00016 0.00013 3.14130 A85 3.14179 0.00001 -0.00004 0.00036 0.00032 3.14211 D1 0.00730 0.00000 -0.00008 0.00045 0.00037 0.00767 D2 -3.12653 0.00000 0.00021 -0.00015 0.00007 -3.12647 D3 -0.00676 -0.00001 0.00016 -0.00046 -0.00030 -0.00706 D4 -3.14126 0.00001 0.00033 0.00009 0.00042 -3.14084 D5 -2.86528 -0.00002 -0.00179 0.00094 -0.00085 -2.86614 D6 -0.79021 -0.00002 -0.00159 0.00077 -0.00083 -0.79103 D7 1.33482 0.00001 -0.00147 0.00065 -0.00081 1.33401 D8 3.00561 -0.00000 -0.00081 0.00017 -0.00064 3.00497 D9 0.01678 0.00000 -0.00012 0.00044 0.00031 0.01709 D10 -1.03444 0.00002 -0.00050 0.00062 0.00012 -1.03432 D11 1.04923 -0.00001 -0.00054 0.00008 -0.00046 1.04877 D12 3.10549 -0.00001 -0.00057 0.00019 -0.00037 3.10511 D13 1.91878 0.00002 -0.00133 0.00029 -0.00104 1.91774 D14 -2.28074 -0.00002 -0.00136 -0.00026 -0.00162 -2.28236 D15 -0.22448 -0.00002 -0.00139 -0.00014 -0.00153 -0.22601 D16 -0.02371 -0.00000 0.00012 -0.00039 -0.00027 -0.02398 D17 3.12592 0.00000 -0.00091 0.00045 -0.00046 3.12545 D18 -2.99199 0.00001 0.00086 -0.00006 0.00081 -2.99119 D19 0.15763 0.00001 -0.00017 0.00078 0.00061 0.15824 D20 -0.00561 -0.00000 -0.00003 -0.00030 -0.00033 -0.00594 D21 3.12785 0.00000 -0.00033 0.00032 -0.00001 3.12784 D22 0.00022 -0.00000 0.00016 -0.00006 0.00010 0.00031 D23 3.14106 -0.00000 -0.00019 0.00009 -0.00010 3.14096 D24 -0.00515 -0.00000 0.00009 -0.00036 -0.00027 -0.00542 D25 3.12750 -0.00000 -0.00012 -0.00008 -0.00020 3.12730 D26 0.01890 -0.00000 -0.00006 0.00016 0.00010 0.01900 D27 -3.13117 -0.00000 0.00103 -0.00074 0.00030 -3.13087 D28 -0.00836 0.00000 -0.00002 0.00014 0.00012 -0.00825 D29 -3.14081 -0.00000 0.00020 -0.00015 0.00005 -3.14077 D30 -0.93123 -0.00001 -0.00120 -0.00020 -0.00140 -0.93263 D31 1.23441 -0.00002 -0.00110 -0.00036 -0.00147 1.23294 D32 -3.00303 -0.00001 -0.00110 -0.00039 -0.00149 -3.00452 D33 -2.99087 0.00003 -0.00137 0.00036 -0.00101 -2.99188 D34 -0.82523 0.00002 -0.00128 0.00021 -0.00108 -0.82631 D35 1.22051 0.00003 -0.00128 0.00018 -0.00110 1.21941 D36 1.16517 -0.00002 -0.00135 -0.00002 -0.00138 1.16379 D37 -2.95237 -0.00004 -0.00126 -0.00018 -0.00145 -2.95382 D38 -0.90663 -0.00003 -0.00126 -0.00021 -0.00147 -0.90810 D39 1.28566 -0.00003 0.00030 -0.00027 0.00003 1.28569 D40 -0.80170 -0.00000 0.00016 0.00026 0.00042 -0.80128 D41 -2.90170 -0.00001 0.00025 0.00013 0.00038 -2.90131 D42 -2.95942 -0.00002 0.00068 -0.00065 0.00002 -2.95939 D43 1.23640 0.00001 0.00054 -0.00012 0.00042 1.23683 D44 -0.86359 0.00001 0.00063 -0.00025 0.00038 -0.86321 D45 -0.84200 -0.00002 0.00034 -0.00016 0.00018 -0.84182 D46 -2.92936 0.00001 0.00020 0.00037 0.00057 -2.92879 D47 1.25383 0.00000 0.00029 0.00024 0.00053 1.25437 D48 -3.04687 -0.00000 -0.00009 0.00005 -0.00004 -3.04691 D49 0.08682 0.00001 0.00054 -0.00011 0.00043 0.08725 D50 1.18298 -0.00001 -0.00017 0.00002 -0.00015 1.18283 D51 -1.96650 -0.00001 0.00046 -0.00014 0.00032 -1.96619 D52 -0.93994 -0.00004 -0.00006 -0.00040 -0.00046 -0.94040 D53 2.19376 -0.00003 0.00056 -0.00056 0.00000 2.19377 D54 1.11931 0.00001 -0.00007 -0.00002 -0.00008 1.11922 D55 -0.97822 0.00001 -0.00000 -0.00010 -0.00010 -0.97833 D56 -3.07344 0.00001 -0.00012 -0.00007 -0.00019 -3.07363 D57 -1.06210 -0.00000 -0.00016 0.00001 -0.00016 -1.06225 D58 3.12356 -0.00001 -0.00010 -0.00008 -0.00018 3.12338 D59 1.02834 -0.00001 -0.00022 -0.00005 -0.00026 1.02808 D60 -3.12870 -0.00000 -0.00015 -0.00002 -0.00017 -3.12887 D61 1.05696 -0.00000 -0.00009 -0.00010 -0.00019 1.05677 D62 -1.03826 -0.00000 -0.00020 -0.00007 -0.00027 -1.03854 D63 1.78655 -0.00001 -0.00135 0.00036 -0.00099 1.78555 D64 -1.34637 -0.00001 -0.00103 -0.00031 -0.00133 -1.34770 D65 -2.32679 0.00000 -0.00129 0.00037 -0.00092 -2.32771 D66 0.82348 -0.00000 -0.00097 -0.00029 -0.00126 0.82222 D67 -0.24154 0.00000 -0.00133 0.00049 -0.00085 -0.24239 D68 2.90873 -0.00000 -0.00101 -0.00018 -0.00119 2.90754 D69 0.00129 -0.00000 0.00006 0.00035 0.00041 0.00170 D70 3.13014 0.00000 0.00023 0.00008 0.00031 3.13045 D71 -3.13275 -0.00001 -0.00054 0.00050 -0.00004 -3.13279 D72 -0.00390 -0.00000 -0.00037 0.00023 -0.00013 -0.00404 D73 -3.13306 -0.00001 -0.00032 -0.00019 -0.00051 -3.13357 D74 0.01542 -0.00001 -0.00044 -0.00007 -0.00051 0.01491 D75 0.00112 0.00000 0.00027 -0.00034 -0.00007 0.00105 D76 -3.13357 -0.00000 0.00014 -0.00022 -0.00007 -3.13365 D77 3.13305 0.00001 0.00038 -0.00026 0.00013 3.13318 D78 -0.00611 0.00001 0.00028 -0.00021 0.00007 -0.00603 D79 0.00398 0.00000 0.00022 -0.00000 0.00022 0.00420 D80 -3.13518 0.00000 0.00012 0.00005 0.00017 -3.13501 D81 0.00135 0.00000 -0.00003 0.00021 0.00017 0.00152 D82 -3.14075 -0.00000 -0.00016 0.00021 0.00005 -3.14070 D83 3.13588 0.00001 0.00009 0.00008 0.00017 3.13606 D84 -0.00621 0.00000 -0.00003 0.00009 0.00005 -0.00616 D85 0.00529 0.00000 -0.00022 0.00040 0.00019 0.00548 D86 3.13905 -0.00001 -0.00041 -0.00020 -0.00061 3.13844 D87 -3.13549 0.00001 0.00016 0.00023 0.00040 -3.13509 D88 -0.00173 -0.00001 -0.00003 -0.00037 -0.00040 -0.00214 D89 -3.09600 -0.00002 -0.00194 -0.00119 -0.00313 -3.09913 D90 0.04550 -0.00002 -0.00193 -0.00119 -0.00312 0.04238 D91 0.04474 -0.00002 -0.00234 -0.00101 -0.00335 0.04140 D92 -3.09694 -0.00002 -0.00233 -0.00101 -0.00334 -3.10028 D93 3.14085 -0.00000 0.00006 -0.00003 0.00003 3.14088 D94 -0.00124 -0.00000 0.00004 -0.00015 -0.00011 -0.00135 D95 -0.00319 0.00000 0.00016 -0.00008 0.00008 -0.00311 D96 3.13790 0.00000 0.00014 -0.00019 -0.00005 3.13785 D97 3.13979 -0.00000 -0.00015 -0.00007 -0.00022 3.13958 D98 -0.00129 -0.00000 -0.00013 0.00005 -0.00008 -0.00138 D99 -0.00130 -0.00000 -0.00002 -0.00007 -0.00010 -0.00140 D100 3.14079 -0.00000 -0.00000 0.00004 0.00004 3.14083 D101 -3.14076 -0.00000 -0.00014 -0.00007 -0.00020 -3.14097 D102 0.00493 -0.00001 -0.00028 -0.00021 -0.00048 0.00445 D103 0.00092 -0.00000 -0.00015 -0.00007 -0.00022 0.00070 D104 -3.13657 -0.00001 -0.00029 -0.00021 -0.00050 -3.13706 D105 3.14129 0.00000 0.00011 0.00007 0.00018 3.14147 D106 0.00111 0.00000 0.00016 0.00003 0.00019 0.00130 D107 -0.00039 0.00000 0.00012 0.00007 0.00019 -0.00020 D108 -3.14057 0.00000 0.00017 0.00003 0.00020 -3.14037 D109 -0.00087 0.00000 0.00007 0.00003 0.00009 -0.00078 D110 -3.14047 -0.00000 -0.00001 -0.00003 -0.00003 -3.14050 D111 3.13666 0.00000 0.00020 0.00016 0.00037 3.13703 D112 -0.00293 0.00000 0.00013 0.00011 0.00024 -0.00269 D113 -0.00018 -0.00000 -0.00002 -0.00003 -0.00005 -0.00023 D114 -3.14133 -0.00000 -0.00004 -0.00005 -0.00009 -3.14142 D115 3.13998 0.00000 -0.00007 0.00001 -0.00005 3.13992 D116 -0.00117 -0.00000 -0.00008 -0.00001 -0.00009 -0.00127 D117 0.00029 0.00000 0.00004 0.00002 0.00006 0.00034 D118 -3.14048 -0.00000 -0.00002 0.00000 -0.00002 -3.14050 D119 3.13990 0.00000 0.00012 0.00007 0.00018 3.14008 D120 -0.00088 0.00000 0.00005 0.00005 0.00011 -0.00077 D121 0.00024 -0.00000 -0.00007 -0.00002 -0.00008 0.00016 D122 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D123 3.14139 0.00000 -0.00005 0.00001 -0.00004 3.14135 D124 -0.00102 0.00000 0.00002 0.00002 0.00004 -0.00099 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.019152 0.000006 NO RMS Displacement 0.003410 0.000004 NO Predicted change in Energy=-3.974601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749188 -1.471044 2.594399 2 9 0 -3.557850 -1.006042 1.736043 3 9 0 -6.954784 -0.994931 -1.494039 4 8 0 -0.809425 0.374379 -1.214866 5 7 0 -2.234784 1.999322 0.845482 6 7 0 1.595330 -1.030822 0.203828 7 7 0 -2.018423 2.780899 -0.247128 8 7 0 -3.909940 3.421125 0.832812 9 7 0 8.775204 0.628191 -1.726565 10 6 0 -1.520362 -0.154117 -0.117545 11 6 0 -0.845374 -1.511225 0.245858 12 6 0 -1.408975 0.831022 1.068576 13 6 0 -2.986476 -0.391447 -0.483383 14 6 0 -0.756550 -2.420171 -0.975202 15 6 0 0.511149 -1.321038 0.859410 16 6 0 -3.938994 -0.805010 0.447617 17 6 0 -3.443119 -0.191817 -1.787908 18 6 0 2.681986 -0.902014 1.040051 19 6 0 -5.273756 -1.014027 0.143279 20 6 0 -4.771923 -0.390604 -2.147397 21 6 0 -3.369857 2.386894 1.457997 22 6 0 2.406390 -1.102852 2.373773 23 6 0 -5.666835 -0.799216 -1.170034 24 6 0 3.989031 -0.576483 0.466366 25 6 0 -3.051748 3.613992 -0.197868 26 6 0 5.140591 -0.482439 1.263809 27 6 0 4.107051 -0.350653 -0.913826 28 6 0 6.369007 -0.173182 0.707426 29 6 0 5.331622 -0.041069 -1.481396 30 6 0 6.476103 0.050849 -0.674795 31 6 0 7.738705 0.368210 -1.252588 32 1 0 -1.490062 -1.976415 1.000978 33 1 0 -0.365667 1.146489 1.162499 34 1 0 -1.727065 0.379208 2.009282 35 1 0 -0.106910 -1.974030 -1.729346 36 1 0 -1.745310 -2.576219 -1.414338 37 1 0 -0.345888 -3.393524 -0.697843 38 1 0 -1.052895 1.314930 -1.283355 39 1 0 -2.719665 0.122835 -2.532581 40 1 0 -5.977666 -1.329774 0.903003 41 1 0 -5.115652 -0.233552 -3.163052 42 1 0 -3.747022 1.894402 2.344019 43 1 0 3.078602 -1.061578 3.219052 44 1 0 -3.177763 4.393675 -0.935861 45 1 0 5.077981 -0.656577 2.333866 46 1 0 3.217696 -0.421964 -1.530551 47 1 0 7.253253 -0.103870 1.332240 48 1 0 5.413450 0.132101 -2.549417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416286 0.000000 3 F 8.734598 4.687506 0.000000 4 O 4.510583 4.262308 6.302252 0.000000 5 N 4.899617 3.402326 6.059481 2.986155 0.000000 6 N 2.573826 5.376204 8.717138 3.125721 4.925776 7 N 5.814892 4.543537 6.338718 2.861736 1.360687 8 N 6.981689 4.532064 5.846953 4.805085 2.197233 9 N 9.353846 12.913736 15.815217 9.601633 11.389260 10 C 3.773566 2.883214 5.668743 1.410267 2.464776 11 C 2.838995 3.135824 6.373280 2.385478 3.822820 12 C 3.505041 2.904820 6.376292 2.404598 1.447984 13 C 4.959179 2.372772 4.139214 2.420972 2.836670 14 C 3.988752 4.147034 6.381114 2.805306 5.003198 15 C 1.757655 4.174262 7.834872 2.986800 4.308728 16 C 5.199167 1.358576 3.591808 3.734838 3.305588 17 C 6.198103 3.618613 3.614297 2.754142 3.632618 18 C 2.544700 6.279394 9.964817 4.347848 5.712288 19 C 6.518644 2.341217 2.346706 4.868519 4.336902 20 C 7.357626 4.115075 2.357322 4.142005 4.594143 21 C 5.756877 3.409496 5.744820 4.213102 1.346766 22 C 1.711887 5.999019 10.129323 5.040040 5.787888 23 C 7.469114 3.596648 1.342422 4.997376 4.865501 24 C 3.978108 7.664986 11.125887 5.172607 6.746434 25 C 6.935522 5.033971 6.177047 4.069077 2.088819 26 C 4.693850 8.726972 12.416379 6.502358 7.792964 27 C 4.983789 8.136464 11.095762 4.978758 6.988305 28 C 6.068564 10.014700 13.529418 7.451505 8.874912 29 C 6.297271 9.502936 12.323383 6.160851 8.174842 30 C 6.767669 10.373495 13.496428 7.312679 9.054686 31 C 8.187521 11.765740 14.758559 8.548215 10.321478 32 H 2.794393 2.399520 6.087003 3.301433 4.047873 33 H 3.185077 3.892605 7.420198 2.538689 2.078803 34 H 3.146049 2.312002 6.441317 3.352196 2.058392 35 H 4.436291 4.985470 6.921516 2.504643 5.190868 36 H 4.849114 3.959250 5.444763 3.101886 5.126592 37 H 3.966608 4.684077 7.075640 3.831354 5.918832 38 H 5.103541 4.558341 6.341304 0.973964 2.529269 39 H 6.392130 4.494227 4.501578 2.334238 3.894564 40 H 6.937676 2.579586 2.610113 5.839539 5.009526 41 H 8.311196 5.198520 2.597635 4.765353 5.417884 42 H 5.621817 2.969511 5.776562 4.858560 2.131545 43 H 2.446226 6.800361 11.085419 6.069461 6.575334 44 H 7.891680 6.036595 6.604129 4.673501 3.129747 45 H 4.412446 8.663550 12.631499 6.951109 7.921213 46 H 4.920296 7.544522 10.188669 4.117223 6.421658 47 H 6.764988 10.856193 14.513792 8.468958 9.730529 48 H 7.126307 10.007236 12.464238 6.368979 8.573642 6 7 8 9 10 6 N 0.000000 7 N 5.271792 0.000000 8 N 7.107985 2.270241 0.000000 9 N 7.617698 11.105191 13.238722 0.000000 10 C 3.252604 2.979795 4.404046 10.449863 0.000000 11 C 2.487889 4.476763 5.836451 10.051023 1.558657 12 C 3.638695 2.429923 3.608191 10.562739 1.545895 13 C 4.676965 3.325165 4.137736 11.871068 1.529592 14 C 2.975188 5.401254 6.879936 10.035506 2.540469 15 C 1.299793 4.944598 6.483429 8.875886 2.538343 16 C 5.544292 4.126743 4.243753 12.978134 2.567655 17 C 5.482418 3.638792 4.487700 12.245961 2.547259 18 C 1.377201 6.108561 7.885808 6.864618 4.422568 19 C 6.869374 5.015085 4.691058 14.267672 3.859461 20 C 6.817628 4.609904 4.914666 13.591898 3.840426 21 C 6.156850 2.211123 1.323700 12.678208 3.515637 22 C 2.317686 6.444502 7.920666 7.769882 4.746172 23 C 7.394605 5.194217 4.990928 14.523075 4.326329 24 C 2.450541 6.918858 8.860524 5.400707 5.556326 25 C 6.582628 1.328244 1.354987 12.293442 4.068199 26 C 3.740743 8.011478 9.865884 4.835933 6.810597 27 C 2.832052 6.911768 9.030459 4.838422 5.686868 28 C 4.876182 8.943531 10.889973 3.515152 7.932408 29 C 4.216570 7.969321 10.136508 3.516571 6.987314 30 C 5.075819 8.932696 11.022773 2.593338 8.018479 31 C 6.466799 10.101166 12.221297 1.169005 9.342991 32 H 3.324039 4.946612 5.917561 10.936139 2.138406 33 H 3.083057 2.718446 4.224279 9.600564 2.159493 34 H 4.035611 3.308231 3.924575 11.149717 2.202398 35 H 2.743069 5.334810 7.080634 9.255458 2.812087 36 H 4.020769 5.489598 6.760432 11.002133 2.756601 37 H 3.188056 6.412801 7.841225 10.021316 3.494265 38 H 3.837625 2.038400 4.132423 9.862027 1.932806 39 H 5.238134 3.574961 4.860179 11.534169 2.710614 40 H 7.611076 5.822030 5.181839 15.112756 4.721360 41 H 7.550417 5.213670 5.547732 13.991496 4.712486 42 H 6.455856 3.238514 2.154338 13.227966 3.900479 43 H 3.360449 7.263518 8.638779 7.730828 5.753854 44 H 7.314812 2.102254 2.147123 12.556970 4.909077 45 H 4.099509 8.296789 9.983162 5.639785 7.056912 46 H 2.451703 6.270761 8.435521 5.659252 4.951517 47 H 5.843341 9.837696 11.717162 3.494072 8.892734 48 H 4.848793 8.218844 10.449055 3.496366 7.353481 11 12 13 14 15 11 C 0.000000 12 C 2.545708 0.000000 13 C 2.523888 2.528145 0.000000 14 C 1.524814 3.895246 3.054534 0.000000 15 C 1.500924 2.891710 3.860131 2.486152 0.000000 16 C 3.179612 3.076230 1.394664 3.842019 4.498848 17 C 3.553212 3.652868 1.396482 3.583811 4.890774 18 C 3.666627 4.442993 5.891773 4.264924 2.218275 19 C 4.457387 4.381428 2.451930 4.861419 5.837142 20 C 4.732996 4.810850 2.440649 4.649345 6.149589 21 C 4.799753 2.533267 3.411028 5.988130 5.400859 22 C 3.907526 4.472182 6.144301 4.791153 2.435742 23 C 5.075253 5.079215 2.796801 5.174587 6.523682 24 C 4.928878 5.610900 7.042297 5.291298 3.578339 25 C 5.597573 3.470952 4.016132 6.502561 6.177912 26 C 6.158441 6.682822 8.313253 6.598806 4.722131 27 C 5.217116 5.979365 7.106691 5.285951 4.125108 28 C 7.351918 7.850851 9.433490 7.658574 5.971196 29 C 6.580276 7.259376 8.385078 6.556080 5.509505 30 C 7.542659 8.113105 9.474844 7.649017 6.310035 31 C 8.914259 9.448918 10.779529 8.945466 7.716972 32 H 1.096463 2.809421 2.637177 2.154123 2.110546 33 H 2.851980 1.093998 3.455837 4.176555 2.636163 34 H 2.731443 1.090983 2.897137 4.205421 3.036881 35 H 2.158923 4.170379 3.514099 1.090783 2.740448 36 H 2.168028 4.229335 2.679627 1.093086 3.440496 37 H 2.164049 4.700764 4.003894 1.092240 2.730338 38 H 3.220048 2.427456 2.700076 3.759489 3.739787 39 H 3.728651 3.897150 2.129528 3.570172 4.901891 40 H 5.177372 5.056618 3.427789 5.654792 6.488967 41 H 5.611451 5.725334 3.426215 5.345068 7.001693 42 H 4.941673 2.867751 3.714530 6.210933 5.538514 43 H 4.943648 5.323986 7.137385 5.843452 3.496719 44 H 6.457890 4.454086 4.810272 7.231343 7.034843 45 H 6.338480 6.774548 8.546499 6.935556 4.844737 46 H 4.566251 5.452662 6.291998 4.482842 3.720974 47 H 8.291479 8.716520 10.403424 8.651385 6.867389 48 H 7.048898 7.753957 8.666104 6.860113 6.145264 16 17 18 19 20 16 C 0.000000 17 C 2.370542 0.000000 18 C 6.648140 6.783704 0.000000 19 C 1.384882 2.785093 8.006909 0.000000 20 C 2.756737 1.390852 8.122939 2.426456 0.000000 21 C 3.396033 4.146206 6.900464 4.113342 4.762263 22 C 6.637973 7.236458 1.376628 7.997977 8.513310 23 C 2.366910 2.386549 8.637005 1.387604 1.386748 24 C 7.931340 7.776025 1.464053 9.278742 9.144431 25 C 4.553178 4.143137 7.402868 5.145119 4.774563 26 C 9.121902 9.114687 2.504166 10.487936 10.483449 27 C 8.173054 7.602257 2.480411 9.463460 8.964345 28 C 10.330615 10.124468 3.773057 11.686711 11.502940 29 C 9.499948 8.781386 3.757591 10.773126 10.131503 30 C 10.510308 9.984432 4.271296 11.826344 11.352601 31 C 11.858997 11.208629 5.695618 13.159907 12.565520 32 H 2.770500 3.844100 4.308346 3.997272 4.816397 33 H 4.133772 4.468409 3.674173 5.458569 5.721290 34 H 2.955301 4.205897 4.692619 4.242887 5.209775 35 H 4.559676 3.782855 4.073908 5.578945 4.944123 36 H 3.378803 2.950844 5.331785 4.161316 3.804560 37 H 4.574155 4.586066 4.289046 5.536549 5.541527 38 H 3.977433 2.870197 4.925687 5.027424 4.181696 39 H 3.351006 1.084863 6.556817 3.869892 2.150291 40 H 2.153818 3.867800 8.671294 1.082758 3.411861 41 H 3.840314 2.165670 8.883471 3.400876 1.083683 42 H 3.304545 4.638695 7.131088 3.953875 5.142420 43 H 7.549394 8.267949 2.220542 8.900817 9.533086 44 H 5.433214 4.671524 8.141573 5.899234 5.186375 45 H 9.213350 9.477033 2.734042 10.587016 10.824651 46 H 7.434923 6.669756 2.669350 8.675079 8.013457 47 H 11.249024 11.142505 4.649611 12.616179 12.521779 48 H 9.865526 8.895146 4.627588 11.080641 10.206697 21 22 23 24 25 21 C 0.000000 22 C 6.810433 0.000000 23 C 4.725882 8.822002 0.000000 24 C 7.994884 2.533775 9.796079 0.000000 25 C 2.085390 7.658539 5.221129 8.220332 0.000000 26 C 8.983234 3.015425 11.082617 1.403870 9.275326 27 C 8.308059 3.777083 9.787527 1.403516 8.214585 28 C 10.097664 4.398106 12.197470 2.425912 10.193767 29 C 9.500040 4.954461 11.028952 2.425488 9.235140 30 C 10.341607 5.214150 12.182727 2.807370 10.183487 31 C 11.611309 6.614235 13.456530 4.231702 11.317306 32 H 4.772940 4.222560 4.852270 5.680323 5.926950 33 H 3.263600 3.769750 6.109735 4.734620 3.892840 34 H 2.652071 4.406223 5.197935 5.997306 4.134020 35 H 6.310597 4.889909 5.710147 4.852939 6.499498 36 H 5.960030 5.810095 4.312283 6.357566 6.442460 37 H 6.870609 4.717736 5.938508 5.299304 7.528408 38 H 3.745988 5.584524 5.076504 5.662154 3.234097 39 H 4.633943 7.200768 3.375281 7.381689 4.212997 40 H 4.574091 8.515107 2.162311 10.004656 5.849250 41 H 5.591836 9.380470 2.143804 9.807421 5.277841 42 H 1.081590 6.844625 4.825954 8.335308 3.146678 43 H 7.521695 1.080773 9.788544 2.939639 8.433119 44 H 3.129637 8.505778 5.763370 8.833553 1.080935 45 H 9.021963 2.708903 11.302598 2.163281 9.525751 46 H 7.759958 4.045439 8.899842 2.146279 7.574359 47 H 10.911928 5.057157 13.178526 3.410021 11.061500 48 H 9.914128 5.899604 11.204587 3.409694 9.450552 26 27 28 29 30 26 C 0.000000 27 C 2.414056 0.000000 28 C 1.383549 2.788620 0.000000 29 C 2.787014 1.384757 2.425812 0.000000 30 C 2.413747 2.414695 1.404348 1.403172 0.000000 31 C 3.715650 3.717585 2.451700 2.452328 1.424333 32 H 6.801956 6.134920 8.068630 7.512863 8.389148 33 H 5.743043 5.153422 6.877824 6.392149 7.168396 34 H 6.961527 6.566137 8.218658 7.885843 8.637364 35 H 6.222547 4.588888 7.149715 5.777148 6.967660 36 H 7.679324 6.281224 8.724598 7.517608 8.662566 37 H 6.513367 5.397627 7.578602 6.639806 7.642238 38 H 6.933819 5.434681 7.827025 6.529932 7.658594 39 H 8.750004 7.031971 9.653458 8.121273 9.381829 40 H 11.156334 10.293738 12.402270 11.629535 12.629012 41 H 11.173610 9.493733 12.119473 10.583503 11.859220 42 H 9.263147 8.794332 10.454061 10.040001 10.817773 43 H 2.900030 4.317846 4.233707 5.311472 5.286071 44 H 9.889897 8.693541 10.709688 9.611150 10.588930 45 H 1.085940 3.403497 2.132071 3.872906 3.392232 46 H 3.392585 1.084614 3.873138 2.148530 3.401925 47 H 2.147402 3.873538 1.084936 3.407808 2.157797 48 H 3.872055 2.148230 3.407832 1.085060 2.156396 31 32 33 34 35 31 C 0.000000 32 H 9.784986 0.000000 33 H 8.492303 3.323082 0.000000 34 H 10.012028 2.573287 1.777404 0.000000 35 H 8.201650 3.060684 4.262318 4.705313 0.000000 36 H 9.931886 2.501733 4.733081 4.522838 1.773757 37 H 8.934149 2.490647 4.906422 4.844552 1.770896 38 H 8.842480 4.030166 2.546145 3.488773 3.451239 39 H 10.539265 4.290083 4.499199 4.656126 3.445071 40 H 13.988157 4.535012 6.139523 4.712970 6.466073 41 H 13.009476 5.789785 6.570940 6.213778 5.492928 42 H 12.132055 4.677697 3.659088 2.547173 6.693839 43 H 6.614863 5.160375 4.579078 5.160799 5.955392 44 H 11.639328 6.868604 4.780714 5.185975 7.113889 45 H 4.581734 6.830648 5.852901 6.891070 6.717773 46 H 4.597952 5.566681 4.749005 6.133755 3.674429 47 H 2.672052 8.947720 7.722703 9.018750 8.187967 48 H 2.672887 8.044229 6.943018 8.475244 5.965122 36 37 38 39 40 36 H 0.000000 37 H 1.771930 0.000000 38 H 3.954445 4.797106 0.000000 39 H 3.079728 4.622322 2.399954 0.000000 40 H 4.983626 6.207954 6.002331 4.952563 0.000000 41 H 4.461534 6.230034 4.736776 2.503049 4.298554 42 H 6.174022 6.984468 4.555430 5.289153 4.177033 43 H 6.858029 5.701505 6.556579 8.252516 9.351578 44 H 7.131639 8.289550 3.756925 4.582515 6.631646 45 H 8.018189 6.789734 7.386391 9.224591 11.168164 46 H 5.411630 4.714096 4.616910 6.045918 9.555154 47 H 9.727812 8.525843 8.823062 10.698006 13.294521 48 H 7.737651 7.002023 6.694447 8.133138 11.992239 41 42 43 44 45 41 H 0.000000 42 H 6.060459 0.000000 43 H 10.419341 7.489503 0.000000 44 H 5.488809 4.162695 9.282521 0.000000 45 H 11.589012 9.186309 2.223757 10.215355 0.000000 46 H 8.493835 8.299707 4.794495 8.027823 4.295279 47 H 13.161089 11.225989 4.680274 11.583536 2.457752 48 H 10.553304 10.534024 6.336530 9.724892 4.957924 46 47 48 46 H 0.000000 47 H 4.958072 0.000000 48 H 2.483226 4.302072 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932574 0.0608191 0.0595356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4067142557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000067 -0.000243 -0.000199 Rot= 1.000000 -0.000011 -0.000000 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2230 2202. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1304 816. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141055 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018922 0.000018376 0.000037975 2 9 -0.000001648 -0.000007639 0.000001260 3 9 0.000011399 0.000000157 -0.000005264 4 8 -0.000002335 -0.000050533 -0.000002023 5 7 0.000033905 -0.000006040 -0.000009179 6 7 -0.000003611 0.000024587 -0.000030756 7 7 0.000025439 0.000016658 0.000029135 8 7 -0.000042712 0.000016629 0.000023314 9 7 0.000033372 0.000018314 -0.000004970 10 6 -0.000005561 0.000023249 -0.000016223 11 6 -0.000012119 -0.000031087 0.000017471 12 6 -0.000007121 -0.000022389 0.000016920 13 6 0.000018263 -0.000013933 0.000023245 14 6 -0.000006009 0.000011697 0.000000567 15 6 -0.000011193 -0.000008475 -0.000026895 16 6 -0.000005933 0.000001445 -0.000021333 17 6 -0.000020091 -0.000001961 -0.000037507 18 6 0.000006714 -0.000002275 0.000006969 19 6 0.000010405 -0.000007834 0.000014208 20 6 0.000031075 0.000020244 -0.000006160 21 6 -0.000044987 0.000013947 -0.000017740 22 6 -0.000010110 -0.000026266 -0.000010183 23 6 -0.000023546 0.000001167 0.000006379 24 6 -0.000018157 0.000001033 0.000007326 25 6 0.000003549 -0.000031004 0.000020115 26 6 -0.000000569 -0.000003821 0.000037803 27 6 0.000012716 -0.000006634 -0.000013092 28 6 0.000039481 0.000002000 0.000021898 29 6 -0.000012678 0.000007537 -0.000041179 30 6 0.000007948 0.000009271 0.000008966 31 6 -0.000062948 -0.000027424 0.000020594 32 1 0.000006012 0.000017424 -0.000022182 33 1 0.000001522 -0.000003639 0.000000386 34 1 0.000007546 0.000009474 -0.000004228 35 1 0.000007387 0.000002353 -0.000016910 36 1 0.000007980 0.000002062 -0.000000759 37 1 0.000001077 0.000007690 -0.000004319 38 1 -0.000003328 0.000009314 0.000001068 39 1 -0.000001186 0.000007810 -0.000000041 40 1 -0.000003343 -0.000001563 -0.000003366 41 1 0.000000310 0.000005082 -0.000006259 42 1 0.000018685 0.000019433 -0.000001895 43 1 -0.000007958 -0.000016234 0.000000446 44 1 0.000003009 -0.000010719 0.000013490 45 1 0.000004576 0.000007864 -0.000017032 46 1 0.000010433 0.000005185 -0.000001967 47 1 -0.000010344 -0.000003603 0.000004790 48 1 -0.000004239 0.000003071 0.000007139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062948 RMS 0.000017456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046060 RMS 0.000011816 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= -4.89D-07 DEPred=-3.97D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.10D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00254 0.00398 0.00468 0.00724 0.00837 Eigenvalues --- 0.00985 0.01082 0.01275 0.01499 0.01667 Eigenvalues --- 0.01712 0.01727 0.01759 0.01801 0.01813 Eigenvalues --- 0.01993 0.02034 0.02044 0.02115 0.02123 Eigenvalues --- 0.02131 0.02162 0.02171 0.02172 0.02189 Eigenvalues --- 0.02207 0.02213 0.02230 0.02238 0.02256 Eigenvalues --- 0.02259 0.02271 0.02333 0.02343 0.02464 Eigenvalues --- 0.02542 0.02640 0.02841 0.03906 0.04826 Eigenvalues --- 0.04925 0.05418 0.05642 0.05695 0.05778 Eigenvalues --- 0.06183 0.06716 0.07679 0.09329 0.12628 Eigenvalues --- 0.14617 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16025 0.16027 0.16109 0.16228 0.16940 Eigenvalues --- 0.17672 0.19181 0.19669 0.21749 0.22129 Eigenvalues --- 0.22437 0.23076 0.23258 0.23630 0.24007 Eigenvalues --- 0.24243 0.24625 0.24795 0.24920 0.24994 Eigenvalues --- 0.25000 0.25004 0.25146 0.25683 0.27272 Eigenvalues --- 0.27559 0.28007 0.29104 0.29597 0.29817 Eigenvalues --- 0.31092 0.32523 0.33087 0.33724 0.34324 Eigenvalues --- 0.34481 0.34516 0.34608 0.34893 0.35328 Eigenvalues --- 0.35329 0.35373 0.35429 0.35461 0.35549 Eigenvalues --- 0.35663 0.35828 0.35886 0.35933 0.36463 Eigenvalues --- 0.36753 0.39659 0.41419 0.42010 0.42191 Eigenvalues --- 0.42853 0.43199 0.44747 0.45452 0.45876 Eigenvalues --- 0.46462 0.46711 0.47009 0.47159 0.47468 Eigenvalues --- 0.47968 0.48030 0.48437 0.49868 0.51894 Eigenvalues --- 0.52415 0.52973 0.54623 0.55321 0.59129 Eigenvalues --- 0.61438 0.64830 1.22761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.30622241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31788 0.28648 -0.41344 -0.06258 -0.04494 RFO-DIIS coefs: -0.06936 0.00754 -0.02159 Iteration 1 RMS(Cart)= 0.00243551 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000358 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 3.32149 0.00003 -0.00014 0.00008 -0.00006 3.32143 R2 3.23500 -0.00003 0.00016 -0.00014 0.00003 3.23502 R3 2.56734 0.00000 0.00004 -0.00003 0.00001 2.56735 R4 2.53681 -0.00001 -0.00010 0.00006 -0.00004 2.53677 R5 2.66502 -0.00002 0.00011 -0.00006 0.00005 2.66506 R6 1.84052 0.00001 -0.00001 0.00001 -0.00000 1.84052 R7 2.57133 -0.00003 0.00007 -0.00009 -0.00002 2.57131 R8 2.73629 0.00002 -0.00009 0.00008 -0.00001 2.73628 R9 2.54502 0.00005 -0.00000 0.00006 0.00006 2.54508 R10 2.45625 0.00002 -0.00007 0.00008 0.00001 2.45626 R11 2.60253 0.00002 -0.00009 0.00007 -0.00002 2.60252 R12 2.51002 0.00000 0.00004 -0.00001 0.00003 2.51005 R13 2.50143 -0.00001 -0.00004 0.00001 -0.00003 2.50140 R14 2.56055 0.00001 -0.00006 0.00004 -0.00002 2.56053 R15 2.20910 0.00004 -0.00005 0.00004 -0.00000 2.20910 R16 2.94543 -0.00002 0.00003 -0.00006 -0.00003 2.94540 R17 2.92132 0.00004 0.00004 0.00006 0.00010 2.92142 R18 2.89051 -0.00001 -0.00003 0.00001 -0.00002 2.89049 R19 2.88148 -0.00001 0.00003 -0.00003 -0.00001 2.88148 R20 2.83633 -0.00001 0.00005 -0.00002 0.00003 2.83637 R21 2.07201 -0.00002 0.00019 -0.00016 0.00003 2.07204 R22 2.06736 0.00000 0.00000 -0.00001 -0.00001 2.06735 R23 2.06166 -0.00001 0.00002 -0.00003 -0.00001 2.06165 R24 2.63553 -0.00000 -0.00005 0.00005 -0.00000 2.63553 R25 2.63897 0.00003 -0.00008 0.00008 0.00000 2.63897 R26 2.06128 0.00001 -0.00004 0.00005 0.00001 2.06129 R27 2.06563 -0.00001 0.00000 -0.00002 -0.00002 2.06561 R28 2.06403 -0.00001 0.00000 -0.00002 -0.00001 2.06402 R29 2.61705 -0.00001 -0.00003 -0.00001 -0.00003 2.61702 R30 2.62833 -0.00002 0.00003 -0.00003 -0.00000 2.62833 R31 2.05009 -0.00000 0.00002 -0.00002 0.00001 2.05010 R32 2.60145 0.00000 0.00000 0.00000 0.00000 2.60145 R33 2.76666 -0.00000 0.00004 -0.00002 0.00003 2.76669 R34 2.62219 0.00001 0.00004 -0.00000 0.00003 2.62222 R35 2.04612 0.00000 -0.00000 0.00001 0.00001 2.04612 R36 2.62057 0.00002 -0.00003 0.00004 0.00000 2.62058 R37 2.04786 0.00000 -0.00000 0.00001 0.00001 2.04787 R38 2.04391 -0.00002 0.00007 -0.00008 -0.00001 2.04390 R39 2.04236 -0.00000 0.00001 -0.00001 -0.00000 2.04236 R40 2.65293 0.00002 -0.00007 0.00008 0.00001 2.65294 R41 2.65226 0.00002 -0.00002 0.00006 0.00003 2.65229 R42 2.04267 -0.00001 0.00005 -0.00006 -0.00001 2.04266 R43 2.61453 0.00000 -0.00004 0.00002 -0.00002 2.61451 R44 2.05213 -0.00002 0.00007 -0.00008 -0.00000 2.05212 R45 2.61681 -0.00001 0.00001 -0.00003 -0.00002 2.61679 R46 2.04962 -0.00001 0.00001 -0.00002 -0.00002 2.04961 R47 2.65383 0.00002 -0.00003 0.00005 0.00002 2.65385 R48 2.05023 -0.00001 0.00004 -0.00003 0.00001 2.05024 R49 2.65161 0.00002 -0.00005 0.00006 0.00000 2.65162 R50 2.05047 -0.00001 0.00004 -0.00003 0.00001 2.05048 R51 2.69160 -0.00003 0.00009 -0.00011 -0.00002 2.69158 A1 1.55633 -0.00001 0.00002 -0.00001 0.00001 1.55633 A2 1.86564 -0.00000 0.00003 -0.00010 -0.00007 1.86557 A3 2.09034 -0.00000 0.00005 -0.00003 0.00002 2.09036 A4 1.91125 -0.00001 -0.00002 0.00001 -0.00001 1.91124 A5 2.26893 0.00002 -0.00017 0.00008 -0.00010 2.26883 A6 1.95280 -0.00002 0.00012 -0.00011 0.00000 1.95280 A7 1.77909 -0.00001 0.00013 -0.00015 -0.00002 1.77906 A8 1.78447 -0.00004 0.00027 -0.00030 -0.00002 1.78445 A9 1.86439 -0.00001 0.00029 -0.00036 -0.00007 1.86432 A10 1.89850 0.00002 -0.00020 0.00013 -0.00007 1.89843 A11 1.93397 -0.00001 -0.00002 0.00002 -0.00000 1.93396 A12 1.92278 -0.00002 -0.00001 0.00003 0.00002 1.92280 A13 1.91320 0.00001 -0.00026 0.00018 -0.00008 1.91312 A14 1.92992 0.00001 0.00021 -0.00001 0.00020 1.93012 A15 1.93643 0.00001 0.00010 -0.00005 0.00004 1.93647 A16 1.95668 -0.00001 0.00000 -0.00004 -0.00003 1.95664 A17 1.84975 -0.00000 -0.00011 0.00002 -0.00009 1.84966 A18 1.92862 -0.00000 -0.00003 -0.00003 -0.00006 1.92856 A19 1.91011 0.00000 0.00005 0.00004 0.00009 1.91020 A20 1.87931 0.00001 -0.00002 0.00007 0.00005 1.87936 A21 1.93356 0.00004 -0.00006 0.00009 0.00003 1.93359 A22 1.90123 -0.00001 0.00008 -0.00008 0.00000 1.90124 A23 1.87623 -0.00002 0.00003 -0.00004 -0.00002 1.87622 A24 1.89478 -0.00001 -0.00025 0.00009 -0.00017 1.89462 A25 1.95699 -0.00001 0.00023 -0.00004 0.00019 1.95718 A26 1.90017 0.00000 -0.00002 -0.00002 -0.00004 1.90013 A27 2.14240 0.00000 -0.00003 -0.00000 -0.00003 2.14237 A28 2.11142 -0.00000 -0.00001 0.00002 0.00001 2.11143 A29 2.02935 0.00000 0.00005 -0.00002 0.00002 2.02937 A30 1.92254 0.00001 -0.00025 0.00021 -0.00004 1.92250 A31 1.93277 -0.00000 0.00005 -0.00003 0.00002 1.93278 A32 1.92812 -0.00001 0.00006 -0.00008 -0.00002 1.92811 A33 1.89585 -0.00000 0.00008 -0.00004 0.00004 1.89589 A34 1.89245 -0.00000 0.00002 -0.00003 -0.00001 1.89243 A35 1.89114 0.00000 0.00004 -0.00002 0.00002 1.89116 A36 1.98664 0.00001 -0.00003 0.00004 0.00001 1.98665 A37 2.11192 -0.00001 0.00022 -0.00010 0.00013 2.11204 A38 2.18460 0.00000 -0.00019 0.00006 -0.00013 2.18447 A39 2.07756 0.00000 -0.00008 0.00005 -0.00004 2.07752 A40 2.04482 -0.00001 0.00012 -0.00008 0.00004 2.04486 A41 2.16074 0.00001 -0.00004 0.00003 -0.00001 2.16073 A42 2.13344 -0.00000 -0.00002 0.00000 -0.00002 2.13342 A43 2.05400 0.00000 -0.00016 0.00012 -0.00003 2.05397 A44 2.09572 0.00000 0.00018 -0.00012 0.00005 2.09577 A45 2.00056 0.00001 -0.00004 0.00004 -0.00000 2.00056 A46 2.07977 0.00001 -0.00006 0.00009 0.00003 2.07981 A47 2.20285 -0.00002 0.00010 -0.00013 -0.00003 2.20282 A48 2.04615 -0.00001 0.00004 -0.00004 -0.00000 2.04615 A49 2.11344 0.00000 0.00002 0.00001 0.00003 2.11346 A50 2.12360 0.00000 -0.00006 0.00003 -0.00002 2.12357 A51 2.06746 0.00000 0.00002 -0.00002 0.00000 2.06746 A52 2.12300 -0.00000 0.00002 -0.00002 -0.00000 2.12300 A53 2.09273 0.00000 -0.00004 0.00004 -0.00000 2.09273 A54 1.93255 0.00002 -0.00014 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-0.00011 -0.00037 -3.12923 D61 1.05677 -0.00001 -0.00023 -0.00017 -0.00040 1.05637 D62 -1.03854 -0.00000 -0.00035 -0.00007 -0.00042 -1.03895 D63 1.78555 -0.00001 -0.00141 0.00018 -0.00123 1.78433 D64 -1.34770 -0.00000 -0.00138 0.00030 -0.00108 -1.34878 D65 -2.32771 -0.00001 -0.00131 0.00006 -0.00125 -2.32896 D66 0.82222 -0.00000 -0.00128 0.00018 -0.00110 0.82112 D67 -0.24239 0.00000 -0.00127 0.00013 -0.00114 -0.24353 D68 2.90754 0.00001 -0.00124 0.00025 -0.00099 2.90655 D69 0.00170 -0.00000 0.00020 -0.00002 0.00018 0.00188 D70 3.13045 0.00000 0.00031 -0.00016 0.00015 3.13060 D71 -3.13279 -0.00000 -0.00042 0.00037 -0.00005 -3.13284 D72 -0.00404 0.00000 -0.00030 0.00023 -0.00008 -0.00411 D73 -3.13357 0.00000 -0.00046 0.00030 -0.00016 -3.13373 D74 0.01491 -0.00000 -0.00052 0.00028 -0.00024 0.01468 D75 0.00105 0.00000 0.00015 -0.00008 0.00006 0.00112 D76 -3.13365 -0.00000 0.00008 -0.00010 -0.00002 -3.13366 D77 3.13318 0.00000 0.00036 -0.00033 0.00002 3.13320 D78 -0.00603 0.00000 0.00025 -0.00023 0.00002 -0.00601 D79 0.00420 -0.00000 0.00024 -0.00019 0.00005 0.00425 D80 -3.13501 -0.00000 0.00014 -0.00009 0.00005 -3.13496 D81 0.00152 -0.00000 0.00006 -0.00008 -0.00003 0.00149 D82 -3.14070 -0.00000 -0.00008 0.00007 -0.00001 -3.14071 D83 3.13606 0.00000 0.00012 -0.00006 0.00005 3.13611 D84 -0.00616 0.00000 -0.00002 0.00009 0.00007 -0.00609 D85 0.00548 -0.00001 -0.00008 -0.00020 -0.00028 0.00520 D86 3.13844 -0.00000 -0.00052 0.00002 -0.00050 3.13793 D87 -3.13509 -0.00001 0.00026 -0.00028 -0.00002 -3.13512 D88 -0.00214 -0.00000 -0.00018 -0.00007 -0.00025 -0.00239 D89 -3.09913 -0.00002 -0.00243 -0.00054 -0.00297 -3.10210 D90 0.04238 -0.00002 -0.00241 -0.00058 -0.00299 0.03939 D91 0.04140 -0.00002 -0.00278 -0.00045 -0.00323 0.03817 D92 -3.10028 -0.00002 -0.00276 -0.00049 -0.00325 -3.10353 D93 3.14088 -0.00000 0.00005 -0.00008 -0.00003 3.14085 D94 -0.00135 0.00000 -0.00002 0.00001 -0.00001 -0.00136 D95 -0.00311 -0.00000 0.00015 -0.00018 -0.00002 -0.00313 D96 3.13785 0.00000 0.00008 -0.00009 -0.00001 3.13784 D97 3.13958 0.00000 -0.00020 0.00021 0.00001 3.13959 D98 -0.00138 0.00000 -0.00012 0.00012 -0.00000 -0.00138 D99 -0.00140 0.00000 -0.00006 0.00006 -0.00000 -0.00140 D100 3.14083 -0.00000 0.00001 -0.00002 -0.00002 3.14082 D101 -3.14097 -0.00000 -0.00016 -0.00002 -0.00019 -3.14115 D102 0.00445 -0.00000 -0.00036 -0.00011 -0.00047 0.00398 D103 0.00070 -0.00000 -0.00018 0.00002 -0.00017 0.00054 D104 -3.13706 -0.00000 -0.00038 -0.00007 -0.00045 -3.13751 D105 3.14147 0.00000 0.00013 0.00003 0.00017 -3.14154 D106 0.00130 0.00000 0.00018 -0.00002 0.00016 0.00146 D107 -0.00020 0.00000 0.00015 -0.00001 0.00015 -0.00005 D108 -3.14037 0.00000 0.00020 -0.00006 0.00014 -3.14023 D109 -0.00078 -0.00000 0.00008 -0.00002 0.00006 -0.00072 D110 -3.14050 -0.00000 -0.00001 -0.00003 -0.00005 -3.14055 D111 3.13703 0.00000 0.00027 0.00006 0.00034 3.13737 D112 -0.00269 0.00000 0.00018 0.00005 0.00023 -0.00246 D113 -0.00023 -0.00000 -0.00003 0.00000 -0.00003 -0.00025 D114 -3.14142 -0.00000 -0.00005 -0.00001 -0.00006 -3.14148 D115 3.13992 0.00000 -0.00007 0.00005 -0.00002 3.13990 D116 -0.00127 0.00000 -0.00010 0.00004 -0.00006 -0.00132 D117 0.00034 0.00000 0.00005 0.00002 0.00006 0.00041 D118 -3.14050 0.00000 -0.00002 0.00003 0.00001 -3.14050 D119 3.14008 0.00000 0.00014 0.00003 0.00017 3.14025 D120 -0.00077 0.00000 0.00008 0.00004 0.00011 -0.00065 D121 0.00016 -0.00000 -0.00008 -0.00001 -0.00008 0.00008 D122 3.14100 -0.00000 -0.00001 -0.00002 -0.00002 3.14098 D123 3.14135 -0.00000 -0.00005 0.00000 -0.00005 3.14131 D124 -0.00099 -0.00000 0.00002 -0.00001 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.016496 0.000006 NO RMS Displacement 0.002435 0.000004 NO Predicted change in Energy=-2.196116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749121 -1.469226 2.594290 2 9 0 -3.557980 -1.007176 1.735452 3 9 0 -6.954182 -0.995827 -1.495406 4 8 0 -0.809499 0.376043 -1.214031 5 7 0 -2.235606 1.999452 0.847176 6 7 0 1.595489 -1.030429 0.203557 7 7 0 -2.019236 2.781968 -0.244749 8 7 0 -3.911966 3.419875 0.834506 9 7 0 8.776312 0.624950 -1.726863 10 6 0 -1.520532 -0.153266 -0.117134 11 6 0 -0.845234 -1.510400 0.245521 12 6 0 -1.409462 0.831269 1.069590 13 6 0 -2.986467 -0.390903 -0.483450 14 6 0 -0.756024 -2.418636 -0.976035 15 6 0 0.511233 -1.320181 0.859230 16 6 0 -3.938981 -0.805551 0.447070 17 6 0 -3.442873 -0.190744 -1.787980 18 6 0 2.682132 -0.901433 1.039753 19 6 0 -5.273552 -1.015043 0.142298 20 6 0 -4.771491 -0.389987 -2.147901 21 6 0 -3.371349 2.385729 1.459335 22 6 0 2.406478 -1.101738 2.373544 23 6 0 -5.666430 -0.799639 -1.170996 24 6 0 3.989319 -0.576557 0.465983 25 6 0 -3.053381 3.614075 -0.195581 26 6 0 5.140188 -0.478927 1.264004 27 6 0 4.108201 -0.355055 -0.914854 28 6 0 6.368782 -0.170562 0.707550 29 6 0 5.332959 -0.046383 -1.482490 30 6 0 6.476767 0.048997 -0.675331 31 6 0 7.739557 0.365413 -1.253204 32 1 0 -1.489900 -1.976102 1.000366 33 1 0 -0.366224 1.146961 1.163512 34 1 0 -1.727269 0.378969 2.010151 35 1 0 -0.106682 -1.971699 -1.729971 36 1 0 -1.744724 -2.575017 -1.415160 37 1 0 -0.344763 -3.391887 -0.699232 38 1 0 -1.053887 1.316357 -1.282503 39 1 0 -2.719370 0.124769 -2.532245 40 1 0 -5.977506 -1.331593 0.901650 41 1 0 -5.115056 -0.232514 -3.163549 42 1 0 -3.748588 1.892283 2.344790 43 1 0 3.078724 -1.060645 3.218803 44 1 0 -3.179616 4.394144 -0.933123 45 1 0 5.076857 -0.649269 2.334626 46 1 0 3.219374 -0.429001 -1.532016 47 1 0 7.252472 -0.098416 1.332836 48 1 0 5.415462 0.123372 -2.551015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416131 0.000000 3 F 8.734450 4.687511 0.000000 4 O 4.509726 4.262264 6.302249 0.000000 5 N 4.898238 3.402576 6.060062 2.986271 0.000000 6 N 2.573808 5.376382 8.716912 3.125970 4.926633 7 N 5.813484 4.543846 6.339524 2.862070 1.360678 8 N 6.980393 4.531644 5.846537 4.804864 2.197259 9 N 9.353808 12.914573 15.815465 9.602745 11.391982 10 C 3.772916 2.883128 5.668695 1.410291 2.464836 11 C 2.839081 3.135621 6.372979 2.385422 3.822850 12 C 3.503779 2.905062 6.376630 2.404602 1.447976 13 C 4.958819 2.372751 4.139173 2.420980 2.836927 14 C 3.989244 4.146726 6.380541 2.805305 5.003275 15 C 1.757624 4.174234 7.834663 2.986624 4.308740 16 C 5.198973 1.358581 3.591777 3.734847 3.305996 17 C 6.197711 3.618616 3.614285 2.754147 3.632974 18 C 2.544701 6.279664 9.964662 4.347755 5.712825 19 C 6.518523 2.341236 2.346692 4.868523 4.337413 20 C 7.357329 4.115089 2.357315 4.142016 4.594629 21 C 5.755613 3.409235 5.744747 4.212933 1.346797 22 C 1.711901 5.999238 10.129262 5.039548 5.787584 23 C 7.468937 3.596675 1.342400 4.997386 4.866054 24 C 3.978119 7.665423 11.125783 5.172866 6.747653 25 C 6.934144 5.033832 6.177135 4.069041 2.088804 26 C 4.693807 8.726938 12.415930 6.501569 7.792204 27 C 4.983862 8.137550 11.096123 4.980741 6.992306 28 C 6.068518 10.014845 13.529060 7.451105 8.874906 29 C 6.297316 9.504056 12.323776 6.162816 8.178995 30 C 6.767669 10.374176 13.496466 7.313469 9.056917 31 C 8.187509 11.766495 14.758646 8.549152 10.324028 32 H 2.794769 2.399192 6.086723 3.301377 4.047787 33 H 3.183639 3.892907 7.420416 2.538408 2.078797 34 H 3.144766 2.312653 6.442020 3.352262 2.058369 35 H 4.436678 4.985069 6.920666 2.504404 5.190766 36 H 4.849508 3.958835 5.444147 3.102234 5.126880 37 H 3.967430 4.683940 7.075268 3.831227 5.918886 38 H 5.102924 4.558216 6.340742 0.973963 2.529547 39 H 6.391605 4.494196 4.501600 2.334188 3.894733 40 H 6.937687 2.579647 2.610079 5.839558 5.010055 41 H 8.310881 5.198537 2.597640 4.765374 5.418378 42 H 5.620621 2.968920 5.776168 4.858234 2.131536 43 H 2.446222 6.800664 11.085449 6.068968 6.575022 44 H 7.890294 6.036449 6.604189 4.673489 3.129724 45 H 4.412375 8.662997 12.630723 6.949347 7.918356 46 H 4.920429 7.546069 10.189401 4.120804 6.427655 47 H 6.764906 10.856050 14.513212 8.468000 9.729365 48 H 7.126378 10.008726 12.464951 6.371931 8.579406 6 7 8 9 10 6 N 0.000000 7 N 5.272721 0.000000 8 N 7.108823 2.270274 0.000000 9 N 7.617809 11.108251 13.242531 0.000000 10 C 3.252975 2.980031 4.403625 10.450925 0.000000 11 C 2.487823 4.476948 5.836040 10.051078 1.558640 12 C 3.639459 2.429925 3.608140 10.564691 1.545949 13 C 4.677103 3.325601 4.137099 11.871857 1.529583 14 C 2.974587 5.401552 6.879407 10.034569 2.540490 15 C 1.299798 4.944661 6.483320 8.875975 2.538316 16 C 5.544387 4.127265 4.243237 12.978867 2.567625 17 C 5.482370 3.639412 4.487098 12.246533 2.547258 18 C 1.377192 6.109030 7.886569 6.864622 4.422729 19 C 6.869331 5.015741 4.690582 14.268216 3.859420 20 C 6.817474 4.610660 4.914121 13.592289 3.840415 21 C 6.157645 2.211134 1.323683 12.681398 3.515291 22 C 2.317679 6.444034 7.920629 7.769786 4.745997 23 C 7.394466 5.194984 4.990439 14.523472 4.326303 24 C 2.450569 6.920084 8.862143 5.400694 5.556767 25 C 6.583519 1.328260 1.354976 12.297208 4.068001 26 C 3.740801 8.010439 9.865426 4.835827 6.810197 27 C 2.832083 6.916317 9.035122 4.838494 5.688560 28 C 4.876239 8.943331 10.890416 3.515025 7.932319 29 C 4.216608 7.974105 10.141601 3.516686 6.988989 30 C 5.075872 8.935133 11.025797 2.593327 8.019307 31 C 6.466846 10.103998 12.224822 1.169005 9.343925 32 H 3.323977 4.946689 5.916966 10.936103 2.138335 33 H 3.083968 2.718252 4.224532 9.602746 2.159413 34 H 4.036199 3.308205 3.924558 11.151277 2.202578 35 H 2.742609 5.334894 7.079958 9.254737 2.811924 36 H 4.020325 5.490218 6.759931 11.001324 2.756812 37 H 3.186862 6.413026 7.840752 10.019231 3.494273 38 H 3.838616 2.038835 4.132206 9.864498 1.932779 39 H 5.238044 3.575406 4.859528 11.534709 2.710586 40 H 7.611064 5.822672 5.181449 15.113315 4.721334 41 H 7.550197 5.214460 5.547235 13.991762 4.712486 42 H 6.456491 3.238503 2.154342 13.230933 3.899945 43 H 3.360448 7.262993 8.638848 7.730675 5.753692 44 H 7.315713 2.102250 2.147103 12.561093 4.908904 45 H 4.099594 8.293438 9.980343 5.639618 7.055685 46 H 2.451720 6.277771 8.442173 5.659358 4.954254 47 H 5.843405 9.836156 11.716287 3.493866 8.892189 48 H 4.848826 8.225675 10.456079 3.496587 7.355835 11 12 13 14 15 11 C 0.000000 12 C 2.545752 0.000000 13 C 2.523797 2.528356 0.000000 14 C 1.524812 3.895310 3.054377 0.000000 15 C 1.500942 2.891722 3.860084 2.486109 0.000000 16 C 3.179418 3.076553 1.394663 3.841678 4.498791 17 C 3.553075 3.653077 1.396484 3.583561 4.890634 18 C 3.666600 4.443454 5.891842 4.264531 2.218274 19 C 4.457132 4.381772 2.451911 4.860947 5.837023 20 C 4.732788 4.811128 2.440637 4.648942 6.149412 21 C 4.799419 2.533229 3.410606 5.987727 5.400773 22 C 3.907572 4.471935 6.144229 4.791171 2.435738 23 C 5.075001 5.079554 2.796782 5.174094 6.523519 24 C 4.928851 5.611875 7.042547 5.290647 3.578366 25 C 5.597386 3.470899 4.015868 6.502350 6.177862 26 C 6.158451 6.682239 8.312873 6.598906 4.722158 27 C 5.217069 5.982473 7.107862 5.284202 4.125169 28 C 7.351916 7.850848 9.433330 7.658404 5.971224 29 C 6.580231 7.262480 8.386276 6.554372 5.509560 30 C 7.542638 8.114758 9.475396 7.648065 6.310081 31 C 8.914230 9.450764 10.780173 8.944420 7.717012 32 H 1.096477 2.809376 2.637097 2.154199 2.110612 33 H 2.851968 1.093996 3.455890 4.176492 2.636154 34 H 2.731596 1.090977 2.897642 4.205617 3.036877 35 H 2.158894 4.170300 3.513672 1.090788 2.740484 36 H 2.168029 4.229558 2.679620 1.093075 3.440465 37 H 2.164030 4.700783 4.003882 1.092233 2.730109 38 H 3.220085 2.427773 2.699645 3.759364 3.740047 39 H 3.728558 3.897206 2.129511 3.570074 4.901712 40 H 5.177132 5.056996 3.427786 5.654312 6.488888 41 H 5.611250 5.725603 3.426209 5.344671 7.001492 42 H 4.941117 2.867647 3.713853 6.210261 5.538311 43 H 4.943697 5.323746 7.137351 5.843466 3.496707 44 H 6.457723 4.454030 4.810009 7.231156 7.034800 45 H 6.338539 6.772344 8.545496 6.936400 4.844775 46 H 4.566191 5.457358 6.293918 4.480129 3.721060 47 H 8.291490 8.715659 10.402899 8.651608 6.867410 48 H 7.048839 7.758187 8.667854 6.857813 6.145329 16 17 18 19 20 16 C 0.000000 17 C 2.370561 0.000000 18 C 6.648278 6.783571 0.000000 19 C 1.384865 2.785108 8.006949 0.000000 20 C 2.756745 1.390851 8.122759 2.426473 0.000000 21 C 3.395756 4.145888 6.901168 4.113176 4.762053 22 C 6.638062 7.236235 1.376629 7.998051 8.513125 23 C 2.366908 2.386552 8.636913 1.387621 1.386750 24 C 7.931629 7.776032 1.464068 9.278891 9.144342 25 C 4.553063 4.142956 7.403511 5.145100 4.774512 26 C 9.121698 9.114087 2.504164 10.487689 10.482862 27 C 8.174039 7.603161 2.480462 9.464166 8.964963 28 C 10.330588 10.124063 3.773052 11.686599 11.502497 29 C 9.500969 8.782334 3.757619 10.773872 10.132164 30 C 10.510844 9.984724 4.271309 11.826694 11.352730 31 C 11.859610 11.209016 5.695621 13.160323 12.565725 32 H 2.770257 3.844018 4.308400 3.996991 4.816242 33 H 4.134027 4.468391 3.674739 5.458846 5.721366 34 H 2.956007 4.206384 4.692965 4.243614 5.210372 35 H 4.559159 3.782240 4.073613 5.578273 4.943372 36 H 3.378413 2.950841 5.331466 4.160748 3.804285 37 H 4.574008 4.585954 4.288184 5.536292 5.541297 38 H 3.977145 2.869514 4.926389 5.027032 4.181041 39 H 3.351009 1.084867 6.556560 3.869909 2.150324 40 H 2.153822 3.867817 8.671416 1.082761 3.411870 41 H 3.840324 2.165671 8.883206 3.400896 1.083686 42 H 3.303921 4.638130 7.131769 3.953356 5.141921 43 H 7.549554 8.267758 2.220562 8.900982 9.532952 44 H 5.433084 4.671326 8.142203 5.899187 5.186296 45 H 9.212634 9.475860 2.734043 10.586362 10.823597 46 H 7.436438 6.671418 2.669422 8.676207 8.014659 47 H 11.248699 11.141742 4.649596 12.615818 12.521032 48 H 9.866965 8.896684 4.627626 11.081738 10.207842 21 22 23 24 25 21 C 0.000000 22 C 6.810396 0.000000 23 C 4.725739 8.821954 0.000000 24 C 7.996331 2.533770 9.796068 0.000000 25 C 2.085350 7.658287 5.221143 8.221842 0.000000 26 C 8.982799 3.015319 11.082196 1.403876 9.274569 27 C 8.312180 3.777163 9.788089 1.403534 8.219465 28 C 10.098018 4.398009 12.197172 2.425909 10.193934 29 C 9.504446 4.954500 11.029551 2.425489 9.240443 30 C 10.344202 5.214124 12.182902 2.807368 10.186445 31 C 11.614292 6.614195 13.456768 4.231690 11.320772 32 H 4.772429 4.222782 4.852039 5.680328 5.926621 33 H 3.263868 3.769443 6.109939 4.735801 3.892890 34 H 2.652072 4.405952 5.198635 5.998071 4.133973 35 H 6.310064 4.889953 5.709377 4.852407 6.499097 36 H 5.959667 5.810103 4.311770 6.357026 6.442423 37 H 6.870261 4.717633 5.938220 5.297931 7.528199 38 H 3.745913 5.584621 5.075966 5.663414 3.234019 39 H 4.633544 7.200375 3.375306 7.381581 4.212697 40 H 4.574009 8.515309 2.162315 10.004873 5.849278 41 H 5.591670 9.380214 2.143808 9.807217 5.277839 42 H 1.081586 6.844693 4.825486 8.336683 3.146643 43 H 7.521746 1.080771 9.788574 2.939650 8.432896 44 H 3.129593 8.505482 5.763351 8.835100 1.080931 45 H 9.019398 2.708721 11.301780 2.163297 9.522543 46 H 7.765856 4.045587 8.900855 2.146296 7.581555 47 H 10.911121 5.057014 13.177971 3.410018 11.060255 48 H 9.920141 5.899674 11.205567 3.409700 9.458032 26 27 28 29 30 26 C 0.000000 27 C 2.414076 0.000000 28 C 1.383537 2.788630 0.000000 29 C 2.787020 1.384746 2.425824 0.000000 30 C 2.413745 2.414691 1.404359 1.403175 0.000000 31 C 3.715638 3.717567 2.451703 2.452318 1.424323 32 H 6.802140 6.134704 8.068742 7.512642 8.389086 33 H 5.742316 5.157144 6.877796 6.395787 7.170314 34 H 6.960940 6.568649 8.218564 7.888364 8.638686 35 H 6.222692 4.587286 7.149632 5.775620 6.966870 36 H 7.679422 6.279750 8.724464 7.516124 8.661738 37 H 6.513395 5.394231 7.578104 6.636446 7.640257 38 H 6.933564 5.438376 7.827341 6.533672 7.660654 39 H 8.749206 7.032916 9.652875 8.122271 9.382047 40 H 11.156230 10.294407 12.402279 11.630242 12.629403 41 H 11.172912 9.494215 12.118902 10.584027 11.859209 42 H 9.262887 8.798007 10.454524 10.043953 10.820199 43 H 2.899874 4.317962 4.233571 5.311540 5.286046 44 H 9.889051 8.698707 10.709821 9.616861 10.592096 45 H 1.085938 3.403524 2.132043 3.872910 3.392221 46 H 3.392601 1.084606 3.873140 2.148509 3.401911 47 H 2.147387 3.873553 1.084940 3.407828 2.157819 48 H 3.872067 2.148219 3.407852 1.085066 2.156407 31 32 33 34 35 31 C 0.000000 32 H 9.784894 0.000000 33 H 8.494412 3.323068 0.000000 34 H 10.013514 2.573396 1.777372 0.000000 35 H 8.200784 3.060727 4.262117 4.705364 0.000000 36 H 9.930959 2.501679 4.733172 4.523172 1.773775 37 H 8.931988 2.490867 4.906263 4.844733 1.770886 38 H 8.844762 4.030122 2.546480 3.489084 3.450904 39 H 10.539593 4.290058 4.498976 4.656419 3.444556 40 H 13.988605 4.534727 6.139893 4.713737 6.465427 41 H 13.009536 5.789650 6.570982 6.214353 5.492151 42 H 12.134841 4.676917 3.659413 2.547122 6.693094 43 H 6.614821 5.160606 4.578801 5.160513 5.955434 44 H 11.643087 6.868301 4.780717 5.185924 7.113498 45 H 4.581711 6.831035 5.850221 6.889027 6.718545 46 H 4.597922 5.566304 4.754581 6.137511 3.671750 47 H 2.672076 8.947922 7.721669 9.017893 8.188230 48 H 2.672886 8.043886 6.947901 8.478688 5.963011 36 37 38 39 40 36 H 0.000000 37 H 1.771926 0.000000 38 H 3.954446 4.796939 0.000000 39 H 3.080042 4.622290 2.399077 0.000000 40 H 4.982987 6.207692 6.002015 4.952583 0.000000 41 H 4.461314 6.229783 4.736077 2.503100 4.298562 42 H 6.173286 6.983878 4.555256 5.288559 4.176614 43 H 6.858031 5.701399 6.556704 8.252130 9.351894 44 H 7.131653 8.289354 3.756802 4.582202 6.631640 45 H 8.018938 6.791186 7.384669 9.223163 11.167719 46 H 5.409372 4.709065 4.622693 6.047793 9.556151 47 H 9.728030 8.526091 8.822539 10.697023 13.294321 48 H 7.735613 6.997594 6.699613 8.134854 11.993229 41 42 43 44 45 41 H 0.000000 42 H 6.060016 0.000000 43 H 10.419129 7.489718 0.000000 44 H 5.488779 4.162662 9.282243 0.000000 45 H 11.587869 9.184121 2.223406 10.211932 0.000000 46 H 8.494895 8.304846 4.794689 8.035451 4.295310 47 H 13.160213 11.225429 4.680056 11.582147 2.457707 48 H 10.554319 10.539343 6.336642 9.733058 4.957934 46 47 48 46 H 0.000000 47 H 4.958078 0.000000 48 H 2.483198 4.302103 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932980 0.0608043 0.0595355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3865653631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000006 -0.000089 0.000030 Rot= 1.000000 -0.000012 -0.000002 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 811 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1461 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141074 A.U. after 8 cycles NFock= 8 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 0.000031368 -0.000012789 0.000043191 2 9 -0.000003440 -0.000001947 -0.000002836 3 9 -0.000002153 -0.000000705 -0.000010306 4 8 -0.000028217 -0.000037895 0.000006569 5 7 0.000021309 -0.000002826 0.000006607 6 7 0.000001224 0.000009603 -0.000030709 7 7 -0.000008667 -0.000000339 0.000001769 8 7 -0.000043303 0.000018030 0.000024126 9 7 0.000033760 0.000005706 -0.000019827 10 6 -0.000000813 0.000022152 -0.000027042 11 6 -0.000005303 -0.000029881 0.000045605 12 6 0.000000209 -0.000016547 -0.000002333 13 6 0.000024076 -0.000007972 0.000029174 14 6 -0.000002577 0.000018623 0.000005729 15 6 -0.000017459 0.000008682 -0.000046924 16 6 0.000005395 0.000009446 -0.000012413 17 6 -0.000017335 0.000008620 -0.000026747 18 6 0.000021882 -0.000005940 0.000007840 19 6 -0.000004152 -0.000008722 0.000003600 20 6 0.000028370 0.000020460 -0.000010275 21 6 -0.000035320 -0.000017571 -0.000025339 22 6 -0.000025199 -0.000006246 -0.000008597 23 6 -0.000005312 0.000000212 0.000020252 24 6 -0.000024227 -0.000002365 0.000000299 25 6 0.000031727 -0.000009822 0.000018567 26 6 -0.000009111 -0.000004391 0.000034655 27 6 0.000006016 -0.000006505 0.000011977 28 6 0.000050685 0.000003995 0.000011009 29 6 -0.000005886 0.000007547 -0.000045679 30 6 0.000000208 -0.000003661 0.000001299 31 6 -0.000053090 -0.000000464 0.000048392 32 1 0.000019048 0.000012533 -0.000028802 33 1 -0.000001807 0.000002660 0.000004325 34 1 -0.000002068 -0.000007528 -0.000005864 35 1 0.000003690 -0.000001270 -0.000015450 36 1 0.000003400 0.000002676 -0.000003961 37 1 0.000000442 0.000003822 -0.000003555 38 1 0.000017405 0.000013824 0.000008830 39 1 -0.000007855 0.000000824 -0.000005467 40 1 -0.000000930 -0.000002069 -0.000004177 41 1 0.000000562 0.000005361 -0.000004166 42 1 0.000014581 0.000023055 0.000002673 43 1 -0.000010124 -0.000011728 0.000000580 44 1 0.000002652 -0.000007742 0.000011350 45 1 0.000004826 0.000006290 -0.000017345 46 1 0.000006452 0.000004167 -0.000004168 47 1 -0.000011718 -0.000003979 0.000001831 48 1 -0.000003221 0.000002613 0.000011732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053090 RMS 0.000017717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039831 RMS 0.000010322 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= -1.94D-07 DEPred=-2.20D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 7.68D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00179 0.00388 0.00462 0.00713 0.00825 Eigenvalues --- 0.00987 0.01097 0.01279 0.01500 0.01659 Eigenvalues --- 0.01715 0.01736 0.01764 0.01802 0.01925 Eigenvalues --- 0.02028 0.02042 0.02069 0.02119 0.02127 Eigenvalues --- 0.02150 0.02166 0.02172 0.02173 0.02189 Eigenvalues --- 0.02208 0.02213 0.02234 0.02239 0.02258 Eigenvalues --- 0.02266 0.02275 0.02342 0.02455 0.02518 Eigenvalues --- 0.02573 0.02833 0.03111 0.03921 0.04884 Eigenvalues --- 0.04955 0.05433 0.05646 0.05698 0.05868 Eigenvalues --- 0.06264 0.06723 0.07947 0.09336 0.12735 Eigenvalues --- 0.14625 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16026 0.16054 0.16094 0.16273 0.16937 Eigenvalues --- 0.17661 0.18845 0.20509 0.21831 0.22209 Eigenvalues --- 0.22538 0.23117 0.23347 0.23660 0.24064 Eigenvalues --- 0.24216 0.24648 0.24923 0.24958 0.24996 Eigenvalues --- 0.25001 0.25154 0.25284 0.25354 0.27242 Eigenvalues --- 0.27596 0.28110 0.29075 0.29730 0.30365 Eigenvalues --- 0.31363 0.32542 0.33305 0.33793 0.34324 Eigenvalues --- 0.34499 0.34556 0.34680 0.34805 0.35310 Eigenvalues --- 0.35336 0.35375 0.35442 0.35492 0.35550 Eigenvalues --- 0.35667 0.35835 0.35905 0.36249 0.36325 Eigenvalues --- 0.36703 0.39832 0.41421 0.41936 0.42202 Eigenvalues --- 0.42915 0.43214 0.44771 0.45608 0.45761 Eigenvalues --- 0.46427 0.46718 0.47004 0.47176 0.47453 Eigenvalues --- 0.47809 0.48081 0.48828 0.49519 0.51614 Eigenvalues --- 0.52380 0.52970 0.54517 0.55484 0.58876 Eigenvalues --- 0.61411 0.64476 1.22673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.65972432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26552 0.21612 -0.42982 -0.11581 0.01562 RFO-DIIS coefs: 0.06660 -0.01213 -0.01343 0.00734 Iteration 1 RMS(Cart)= 0.00178312 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000230 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 3.32143 0.00004 0.00001 0.00003 0.00004 3.32146 R2 3.23502 -0.00003 0.00009 -0.00014 -0.00004 3.23498 R3 2.56735 -0.00000 0.00005 -0.00005 0.00000 2.56735 R4 2.53677 0.00000 -0.00013 0.00011 -0.00002 2.53675 R5 2.66506 -0.00003 -0.00001 0.00001 0.00000 2.66507 R6 1.84052 0.00001 -0.00001 0.00002 0.00001 1.84053 R7 2.57131 -0.00002 0.00002 -0.00004 -0.00002 2.57129 R8 2.73628 0.00002 -0.00011 0.00012 0.00001 2.73629 R9 2.54508 0.00003 0.00009 -0.00002 0.00006 2.54514 R10 2.45626 0.00002 -0.00005 0.00008 0.00003 2.45629 R11 2.60252 0.00002 -0.00001 0.00003 0.00002 2.60254 R12 2.51005 -0.00001 0.00003 -0.00002 0.00001 2.51005 R13 2.50140 0.00000 -0.00008 0.00007 -0.00001 2.50139 R14 2.56053 0.00001 -0.00002 0.00003 0.00001 2.56054 R15 2.20910 0.00004 -0.00002 0.00004 0.00002 2.20912 R16 2.94540 0.00001 0.00012 -0.00011 0.00001 2.94541 R17 2.92142 -0.00000 0.00001 0.00003 0.00005 2.92147 R18 2.89049 -0.00002 0.00008 -0.00012 -0.00005 2.89045 R19 2.88148 -0.00001 0.00005 -0.00007 -0.00002 2.88145 R20 2.83637 -0.00001 0.00005 -0.00004 0.00001 2.83638 R21 2.07204 -0.00003 0.00004 -0.00008 -0.00004 2.07200 R22 2.06735 0.00000 0.00000 -0.00001 -0.00000 2.06735 R23 2.06165 -0.00000 -0.00001 -0.00000 -0.00001 2.06164 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00001 2.63552 R25 2.63897 0.00003 0.00003 0.00001 0.00004 2.63901 R26 2.06129 0.00001 0.00000 0.00001 0.00002 2.06131 R27 2.06561 -0.00000 -0.00003 0.00001 -0.00002 2.06559 R28 2.06402 -0.00000 -0.00002 0.00001 -0.00001 2.06401 R29 2.61702 0.00000 -0.00005 0.00003 -0.00002 2.61700 R30 2.62833 -0.00002 -0.00002 -0.00000 -0.00002 2.62831 R31 2.05010 -0.00000 0.00000 -0.00001 -0.00000 2.05010 R32 2.60145 0.00000 -0.00002 0.00002 0.00000 2.60145 R33 2.76669 -0.00001 0.00005 -0.00005 0.00000 2.76669 R34 2.62222 -0.00000 0.00005 -0.00004 0.00002 2.62224 R35 2.04612 0.00000 0.00001 -0.00001 0.00000 2.04613 R36 2.62058 0.00002 0.00001 0.00002 0.00003 2.62060 R37 2.04787 0.00000 0.00002 -0.00001 0.00001 2.04788 R38 2.04390 -0.00002 0.00001 -0.00004 -0.00003 2.04387 R39 2.04236 -0.00000 0.00001 -0.00002 -0.00001 2.04235 R40 2.65294 0.00002 -0.00001 0.00005 0.00003 2.65298 R41 2.65229 0.00001 0.00008 -0.00005 0.00003 2.65232 R42 2.04266 -0.00001 0.00001 -0.00002 -0.00002 2.04265 R43 2.61451 0.00001 -0.00005 0.00006 0.00000 2.61451 R44 2.05212 -0.00002 0.00002 -0.00006 -0.00004 2.05209 R45 2.61679 -0.00000 -0.00005 0.00004 -0.00001 2.61678 R46 2.04961 -0.00000 -0.00002 0.00001 -0.00001 2.04960 R47 2.65385 0.00000 0.00003 -0.00002 0.00002 2.65387 R48 2.05024 -0.00001 0.00003 -0.00004 -0.00001 2.05023 R49 2.65162 0.00002 -0.00000 0.00003 0.00002 2.65164 R50 2.05048 -0.00001 0.00004 -0.00005 -0.00001 2.05047 R51 2.69158 -0.00003 -0.00001 -0.00004 -0.00005 2.69153 A1 1.55633 -0.00000 0.00001 -0.00002 -0.00001 1.55632 A2 1.86557 0.00001 -0.00004 0.00005 0.00001 1.86558 A3 2.09036 -0.00001 -0.00005 0.00004 -0.00002 2.09035 A4 1.91124 -0.00001 0.00002 -0.00006 -0.00004 1.91121 A5 2.26883 0.00003 -0.00007 0.00007 -0.00000 2.26883 A6 1.95280 -0.00002 0.00008 -0.00012 -0.00003 1.95277 A7 1.77906 0.00000 -0.00001 0.00000 -0.00001 1.77906 A8 1.78445 -0.00003 0.00011 -0.00017 -0.00006 1.78439 A9 1.86432 -0.00002 0.00005 -0.00013 -0.00009 1.86423 A10 1.89843 0.00002 -0.00028 0.00031 0.00003 1.89846 A11 1.93396 0.00000 0.00003 0.00000 0.00003 1.93400 A12 1.92280 -0.00000 0.00004 -0.00004 -0.00000 1.92280 A13 1.91312 0.00002 -0.00004 0.00004 -0.00000 1.91312 A14 1.93012 -0.00002 0.00020 -0.00017 0.00002 1.93014 A15 1.93647 -0.00001 0.00009 -0.00009 0.00000 1.93648 A16 1.95664 0.00000 -0.00001 -0.00000 -0.00001 1.95663 A17 1.84966 0.00000 -0.00012 0.00009 -0.00003 1.84963 A18 1.92856 0.00000 -0.00011 0.00006 -0.00004 1.92851 A19 1.91020 0.00000 0.00013 -0.00008 0.00005 1.91026 A20 1.87936 -0.00000 0.00002 0.00002 0.00004 1.87940 A21 1.93359 0.00000 -0.00013 0.00014 0.00000 1.93359 A22 1.90124 -0.00001 -0.00003 0.00001 -0.00002 1.90122 A23 1.87622 0.00000 0.00013 -0.00012 0.00001 1.87622 A24 1.89462 0.00000 -0.00025 0.00017 -0.00007 1.89454 A25 1.95718 -0.00001 0.00028 -0.00019 0.00009 1.95727 A26 1.90013 0.00000 -0.00000 -0.00001 -0.00001 1.90012 A27 2.14237 -0.00001 0.00003 -0.00009 -0.00006 2.14231 A28 2.11143 0.00001 -0.00003 0.00007 0.00005 2.11147 A29 2.02937 -0.00000 -0.00000 0.00001 0.00001 2.02938 A30 1.92250 0.00002 -0.00013 0.00017 0.00004 1.92254 A31 1.93278 -0.00000 0.00004 -0.00004 0.00000 1.93279 A32 1.92811 -0.00001 0.00001 -0.00005 -0.00004 1.92806 A33 1.89589 -0.00001 0.00006 -0.00005 0.00001 1.89590 A34 1.89243 -0.00000 -0.00000 -0.00001 -0.00002 1.89241 A35 1.89116 0.00000 0.00002 -0.00002 0.00000 1.89116 A36 1.98665 0.00000 -0.00005 0.00006 0.00001 1.98666 A37 2.11204 -0.00002 0.00018 -0.00016 0.00002 2.11207 A38 2.18447 0.00002 -0.00013 0.00010 -0.00003 2.18443 A39 2.07752 -0.00000 -0.00001 -0.00002 -0.00003 2.07749 A40 2.04486 -0.00001 0.00001 0.00001 0.00001 2.04488 A41 2.16073 0.00001 0.00000 0.00002 0.00002 2.16075 A42 2.13342 -0.00000 -0.00001 -0.00002 -0.00002 2.13340 A43 2.05397 0.00001 -0.00012 0.00015 0.00003 2.05400 A44 2.09577 -0.00001 0.00013 -0.00013 -0.00000 2.09577 A45 2.00056 0.00000 -0.00002 0.00003 0.00001 2.00057 A46 2.07981 0.00001 0.00004 -0.00000 0.00004 2.07985 A47 2.20282 -0.00001 -0.00002 -0.00003 -0.00005 2.20277 A48 2.04615 -0.00001 0.00003 -0.00005 -0.00002 2.04613 A49 2.11346 0.00000 0.00003 0.00000 0.00003 2.11349 A50 2.12357 0.00000 -0.00005 0.00005 -0.00001 2.12356 A51 2.06746 0.00000 0.00002 -0.00001 0.00001 2.06747 A52 2.12300 -0.00000 0.00003 -0.00003 -0.00000 2.12299 A53 2.09273 -0.00000 -0.00005 0.00005 -0.00000 2.09273 A54 1.93257 0.00002 -0.00008 0.00013 0.00005 1.93262 A55 2.13576 -0.00000 -0.00003 -0.00001 -0.00004 2.13572 A56 2.21483 -0.00001 0.00011 -0.00012 -0.00001 2.21481 A57 1.92840 0.00002 -0.00003 0.00005 0.00002 1.92842 A58 2.10540 -0.00002 0.00004 -0.00010 -0.00007 2.10534 A59 2.24935 0.00000 -0.00001 0.00005 0.00004 2.24939 A60 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 A61 2.08519 -0.00001 0.00004 -0.00005 -0.00001 2.08518 A62 2.12923 0.00000 -0.00004 0.00005 0.00001 2.12924 A63 2.12304 -0.00000 -0.00006 0.00004 -0.00002 2.12301 A64 2.09002 0.00000 0.00004 -0.00001 0.00002 2.09005 A65 2.07013 0.00000 0.00002 -0.00003 -0.00000 2.07012 A66 2.01717 0.00002 -0.00005 0.00010 0.00005 2.01722 A67 2.11503 -0.00001 0.00001 -0.00005 -0.00004 2.11499 A68 2.15095 -0.00001 0.00004 -0.00005 -0.00001 2.15093 A69 2.11163 -0.00000 -0.00001 0.00002 0.00000 2.11163 A70 2.09637 0.00001 -0.00000 0.00004 0.00003 2.09640 A71 2.07519 -0.00001 0.00001 -0.00005 -0.00004 2.07515 A72 2.10992 0.00001 -0.00004 0.00006 0.00002 2.10994 A73 2.07105 0.00000 -0.00002 0.00005 0.00003 2.07107 A74 2.10221 -0.00001 0.00007 -0.00011 -0.00004 2.10217 A75 2.09344 -0.00001 0.00001 -0.00005 -0.00003 2.09341 A76 2.10170 0.00000 0.00000 -0.00002 -0.00001 2.10168 A77 2.08805 0.00001 -0.00001 0.00006 0.00005 2.08809 A78 2.09477 -0.00001 0.00003 -0.00007 -0.00004 2.09474 A79 2.10110 0.00000 -0.00001 0.00001 0.00000 2.10110 A80 2.08731 0.00001 -0.00003 0.00006 0.00004 2.08735 A81 2.08648 0.00002 -0.00001 0.00006 0.00005 2.08653 A82 2.09719 -0.00001 -0.00000 -0.00003 -0.00004 2.09715 A83 2.09951 -0.00001 0.00002 -0.00003 -0.00002 2.09950 A84 3.14098 0.00002 -0.00003 0.00061 0.00058 3.14156 A85 3.14173 0.00001 0.00004 0.00030 0.00034 3.14206 D1 0.00741 0.00000 0.00012 -0.00002 0.00010 0.00752 D2 -3.12660 0.00000 -0.00003 0.00008 0.00005 -3.12655 D3 -0.00677 -0.00000 -0.00008 0.00003 -0.00006 -0.00682 D4 -3.14034 0.00000 0.00034 -0.00006 0.00028 -3.14007 D5 -2.86709 0.00002 -0.00044 0.00029 -0.00014 -2.86723 D6 -0.79204 0.00002 -0.00052 0.00034 -0.00018 -0.79222 D7 1.33320 0.00000 -0.00044 0.00033 -0.00011 1.33309 D8 3.00427 0.00001 -0.00041 0.00019 -0.00022 3.00405 D9 0.01691 0.00000 0.00021 -0.00010 0.00012 0.01703 D10 -1.03466 -0.00000 0.00012 -0.00028 -0.00016 -1.03482 D11 1.04825 0.00000 -0.00028 0.00002 -0.00026 1.04799 D12 3.10454 0.00000 -0.00023 -0.00005 -0.00028 3.10426 D13 1.91678 -0.00000 -0.00064 0.00005 -0.00059 1.91619 D14 -2.28351 0.00000 -0.00104 0.00035 -0.00069 -2.28419 D15 -0.22722 0.00000 -0.00099 0.00029 -0.00070 -0.22792 D16 -0.02385 -0.00000 -0.00023 0.00010 -0.00013 -0.02397 D17 3.12545 0.00001 -0.00021 0.00048 0.00027 3.12573 D18 -2.99049 -0.00000 0.00048 -0.00022 0.00026 -2.99022 D19 0.15881 0.00001 0.00050 0.00016 0.00066 0.15948 D20 -0.00579 -0.00000 -0.00012 0.00000 -0.00012 -0.00591 D21 3.12785 -0.00000 0.00004 -0.00010 -0.00006 3.12779 D22 0.00039 0.00000 0.00005 0.00002 0.00007 0.00046 D23 3.14081 0.00000 -0.00008 0.00008 0.00001 3.14081 D24 -0.00524 -0.00000 -0.00014 0.00006 -0.00008 -0.00532 D25 3.12730 0.00000 -0.00014 0.00012 -0.00002 3.12727 D26 0.01898 0.00000 0.00013 -0.00005 0.00007 0.01905 D27 -3.13075 -0.00002 0.00011 -0.00046 -0.00035 -3.13110 D28 -0.00835 0.00000 0.00001 -0.00001 0.00001 -0.00835 D29 -3.14069 -0.00000 0.00001 -0.00006 -0.00005 -3.14074 D30 -0.93269 0.00000 0.00012 0.00011 0.00023 -0.93246 D31 1.23280 0.00000 0.00004 0.00012 0.00017 1.23297 D32 -3.00466 0.00000 -0.00001 0.00020 0.00018 -3.00448 D33 -2.99183 -0.00001 0.00041 -0.00017 0.00025 -2.99159 D34 -0.82634 -0.00001 0.00033 -0.00015 0.00018 -0.82615 D35 1.21938 -0.00001 0.00028 -0.00008 0.00020 1.21958 D36 1.16364 0.00001 0.00017 0.00005 0.00022 1.16386 D37 -2.95405 0.00001 0.00009 0.00006 0.00015 -2.95390 D38 -0.90833 0.00001 0.00003 0.00014 0.00017 -0.90816 D39 1.28587 0.00000 -0.00008 0.00017 0.00009 1.28595 D40 -0.80101 0.00001 0.00019 -0.00004 0.00015 -0.80086 D41 -2.90100 0.00000 0.00018 -0.00003 0.00015 -2.90085 D42 -2.95933 -0.00001 -0.00017 0.00016 -0.00000 -2.95933 D43 1.23698 -0.00001 0.00010 -0.00004 0.00006 1.23704 D44 -0.86301 -0.00001 0.00009 -0.00003 0.00007 -0.86295 D45 -0.84172 0.00000 -0.00006 0.00007 0.00001 -0.84170 D46 -2.92860 0.00000 0.00021 -0.00013 0.00008 -2.92852 D47 1.25460 0.00000 0.00020 -0.00012 0.00008 1.25468 D48 -3.04716 -0.00001 -0.00029 0.00006 -0.00023 -3.04740 D49 0.08724 -0.00001 0.00003 -0.00027 -0.00024 0.08700 D50 1.18272 0.00000 -0.00034 0.00020 -0.00014 1.18257 D51 -1.96607 -0.00000 -0.00003 -0.00012 -0.00015 -1.96622 D52 -0.94061 0.00001 -0.00049 0.00033 -0.00016 -0.94077 D53 2.19379 0.00000 -0.00018 0.00001 -0.00016 2.19363 D54 1.11888 -0.00000 -0.00022 -0.00003 -0.00025 1.11864 D55 -0.97870 -0.00000 -0.00024 -0.00005 -0.00029 -0.97899 D56 -3.07402 0.00000 -0.00030 0.00003 -0.00027 -3.07429 D57 -1.06253 0.00000 -0.00019 -0.00001 -0.00020 -1.06273 D58 3.12307 -0.00000 -0.00021 -0.00003 -0.00024 3.12283 D59 1.02775 0.00000 -0.00027 0.00005 -0.00022 1.02752 D60 -3.12923 0.00000 -0.00023 -0.00002 -0.00025 -3.12949 D61 1.05637 -0.00000 -0.00025 -0.00004 -0.00030 1.05607 D62 -1.03895 0.00000 -0.00031 0.00004 -0.00027 -1.03923 D63 1.78433 0.00001 -0.00081 0.00026 -0.00054 1.78378 D64 -1.34878 0.00000 -0.00098 0.00037 -0.00060 -1.34938 D65 -2.32896 0.00000 -0.00078 0.00020 -0.00058 -2.32954 D66 0.82112 -0.00000 -0.00095 0.00030 -0.00064 0.82048 D67 -0.24353 0.00000 -0.00067 0.00014 -0.00052 -0.24405 D68 2.90655 0.00000 -0.00084 0.00025 -0.00058 2.90597 D69 0.00188 -0.00000 0.00025 -0.00022 0.00004 0.00192 D70 3.13060 -0.00000 0.00022 -0.00016 0.00006 3.13066 D71 -3.13284 0.00000 -0.00005 0.00009 0.00004 -3.13279 D72 -0.00411 0.00000 -0.00008 0.00015 0.00007 -0.00405 D73 -3.13373 0.00000 -0.00033 0.00034 0.00001 -3.13372 D74 0.01468 0.00000 -0.00033 0.00030 -0.00003 0.01465 D75 0.00112 -0.00000 -0.00003 0.00003 0.00001 0.00112 D76 -3.13366 -0.00000 -0.00003 -0.00000 -0.00003 -3.13369 D77 3.13320 -0.00000 0.00009 -0.00014 -0.00005 3.13315 D78 -0.00601 -0.00000 0.00006 -0.00007 -0.00001 -0.00603 D79 0.00425 -0.00000 0.00012 -0.00019 -0.00007 0.00418 D80 -3.13496 -0.00000 0.00009 -0.00013 -0.00004 -3.13500 D81 0.00149 -0.00000 0.00009 -0.00016 -0.00007 0.00142 D82 -3.14071 0.00000 0.00004 -0.00002 0.00002 -3.14069 D83 3.13611 -0.00000 0.00009 -0.00012 -0.00003 3.13608 D84 -0.00609 0.00000 0.00004 0.00002 0.00005 -0.00604 D85 0.00520 0.00000 0.00004 -0.00003 0.00001 0.00521 D86 3.13793 -0.00000 -0.00042 0.00006 -0.00036 3.13757 D87 -3.13512 0.00000 0.00018 -0.00010 0.00008 -3.13504 D88 -0.00239 -0.00000 -0.00028 -0.00001 -0.00029 -0.00268 D89 -3.10210 -0.00001 -0.00221 -0.00039 -0.00259 -3.10470 D90 0.03939 -0.00001 -0.00220 -0.00041 -0.00260 0.03679 D91 0.03817 -0.00001 -0.00235 -0.00032 -0.00267 0.03550 D92 -3.10353 -0.00001 -0.00234 -0.00034 -0.00268 -3.10621 D93 3.14085 -0.00000 0.00000 -0.00004 -0.00004 3.14081 D94 -0.00136 0.00000 -0.00006 0.00006 0.00000 -0.00136 D95 -0.00313 -0.00000 0.00003 -0.00010 -0.00007 -0.00321 D96 3.13784 -0.00000 -0.00003 -0.00001 -0.00003 3.13781 D97 3.13959 0.00000 -0.00010 0.00021 0.00011 3.13970 D98 -0.00138 0.00000 -0.00004 0.00011 0.00006 -0.00131 D99 -0.00140 0.00000 -0.00005 0.00007 0.00002 -0.00138 D100 3.14082 -0.00000 0.00001 -0.00003 -0.00002 3.14080 D101 -3.14115 -0.00000 -0.00014 -0.00000 -0.00014 -3.14129 D102 0.00398 -0.00000 -0.00034 -0.00006 -0.00040 0.00359 D103 0.00054 -0.00000 -0.00015 0.00001 -0.00013 0.00041 D104 -3.13751 -0.00000 -0.00035 -0.00004 -0.00039 -3.13790 D105 -3.14154 0.00000 0.00012 0.00000 0.00012 -3.14142 D106 0.00146 0.00000 0.00013 -0.00002 0.00011 0.00157 D107 -0.00005 0.00000 0.00013 -0.00002 0.00011 0.00007 D108 -3.14023 0.00000 0.00014 -0.00004 0.00010 -3.14013 D109 -0.00072 0.00000 0.00006 -0.00000 0.00006 -0.00066 D110 -3.14055 -0.00000 -0.00003 -0.00003 -0.00005 -3.14060 D111 3.13737 0.00000 0.00026 0.00005 0.00031 3.13768 D112 -0.00246 0.00000 0.00017 0.00002 0.00020 -0.00226 D113 -0.00025 -0.00000 -0.00003 0.00000 -0.00003 -0.00028 D114 -3.14148 0.00000 -0.00006 0.00002 -0.00004 -3.14152 D115 3.13990 0.00000 -0.00004 0.00003 -0.00001 3.13989 D116 -0.00132 0.00000 -0.00006 0.00004 -0.00002 -0.00135 D117 0.00041 -0.00000 0.00004 -0.00001 0.00003 0.00044 D118 -3.14050 -0.00000 -0.00001 -0.00002 -0.00003 -3.14053 D119 3.14025 0.00000 0.00013 0.00001 0.00014 3.14040 D120 -0.00065 0.00000 0.00008 0.00000 0.00008 -0.00057 D121 0.00008 0.00000 -0.00006 0.00001 -0.00005 0.00003 D122 3.14098 0.00000 -0.00001 0.00002 0.00001 3.14099 D123 3.14131 -0.00000 -0.00003 -0.00000 -0.00003 3.14127 D124 -0.00098 0.00000 0.00002 0.00001 0.00003 -0.00095 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011973 0.000006 NO RMS Displacement 0.001783 0.000004 NO Predicted change in Energy=-1.190482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748966 -1.468942 2.593813 2 9 0 -3.557583 -1.008047 1.735163 3 9 0 -6.954297 -0.995848 -1.495157 4 8 0 -0.809704 0.376715 -1.214024 5 7 0 -2.235837 1.999351 0.847929 6 7 0 1.595597 -1.030409 0.203084 7 7 0 -2.019528 2.782366 -0.243635 8 7 0 -3.912711 3.419265 0.835513 9 7 0 8.776826 0.623279 -1.726980 10 6 0 -1.520649 -0.152973 -0.117251 11 6 0 -0.845166 -1.510169 0.244845 12 6 0 -1.409548 0.831164 1.069832 13 6 0 -2.986565 -0.390635 -0.483524 14 6 0 -0.755680 -2.417820 -0.977111 15 6 0 0.511246 -1.319996 0.858701 16 6 0 -3.938858 -0.805895 0.446944 17 6 0 -3.443212 -0.189889 -1.787900 18 6 0 2.682142 -0.901333 1.039413 19 6 0 -5.273427 -1.015520 0.142297 20 6 0 -4.771854 -0.389154 -2.147679 21 6 0 -3.371904 2.384994 1.459962 22 6 0 2.406323 -1.101489 2.373194 23 6 0 -5.666556 -0.799512 -1.170833 24 6 0 3.989449 -0.576618 0.465823 25 6 0 -3.053931 3.614146 -0.194287 26 6 0 5.139621 -0.475917 1.264500 27 6 0 4.109195 -0.358416 -0.915479 28 6 0 6.368385 -0.167911 0.708219 29 6 0 5.334108 -0.050116 -1.482964 30 6 0 6.477211 0.048238 -0.675142 31 6 0 7.740152 0.364301 -1.252818 32 1 0 -1.489817 -1.976269 0.999426 33 1 0 -0.366326 1.146933 1.163648 34 1 0 -1.727120 0.378559 2.010318 35 1 0 -0.106532 -1.970343 -1.730908 36 1 0 -1.744337 -2.574400 -1.416238 37 1 0 -0.344032 -3.391020 -0.700724 38 1 0 -1.054241 1.317009 -1.282282 39 1 0 -2.719901 0.126138 -2.532131 40 1 0 -5.977210 -1.332589 0.901594 41 1 0 -5.115618 -0.231244 -3.163196 42 1 0 -3.749014 1.891221 2.345270 43 1 0 3.078490 -1.060616 3.218520 44 1 0 -3.180234 4.394473 -0.931533 45 1 0 5.075592 -0.643309 2.335528 46 1 0 3.220924 -0.434638 -1.533152 47 1 0 7.251495 -0.093331 1.334029 48 1 0 5.417268 0.117036 -2.551843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415436 0.000000 3 F 8.734057 4.687513 0.000000 4 O 4.509493 4.262172 6.302300 0.000000 5 N 4.897573 3.402740 6.060126 2.986378 0.000000 6 N 2.573846 5.376154 8.716990 3.126287 4.926983 7 N 5.812856 4.544061 6.339807 2.862252 1.360668 8 N 6.979786 4.531730 5.846066 4.804827 2.197320 9 N 9.353779 12.914539 15.815928 9.603410 11.393090 10 C 3.772638 2.883000 5.668650 1.410292 2.464865 11 C 2.839121 3.135344 6.372881 2.385349 3.822879 12 C 3.503168 2.905068 6.376628 2.404649 1.447983 13 C 4.958522 2.372727 4.139152 2.420988 2.836969 14 C 3.989465 4.146632 6.380692 2.805080 5.003302 15 C 1.757643 4.173831 7.834542 2.986625 4.308671 16 C 5.198497 1.358582 3.591756 3.734834 3.306126 17 C 6.197560 3.618624 3.614276 2.754222 3.632922 18 C 2.544702 6.279302 9.964635 4.347917 5.712894 19 C 6.518032 2.341239 2.346693 4.868546 4.337547 20 C 7.357115 4.115088 2.357313 4.142089 4.594563 21 C 5.754999 3.409243 5.744246 4.212868 1.346831 22 C 1.711878 5.998666 10.128993 5.039449 5.787166 23 C 7.468575 3.596674 1.342390 4.997438 4.866093 24 C 3.978104 7.665185 11.125951 5.173258 6.748023 25 C 6.933493 5.033996 6.177149 4.069076 2.088793 26 C 4.693721 8.726170 12.415671 6.501117 7.790883 27 C 4.983927 8.138022 11.096991 4.982481 6.994863 28 C 6.068444 10.014255 13.529014 7.450947 8.874074 29 C 6.297356 9.504533 12.324750 6.164490 8.181531 30 C 6.767621 10.374122 13.496961 7.314194 9.057804 31 C 8.187431 11.766486 14.759254 8.549953 10.325061 32 H 2.794924 2.398837 6.086436 3.301280 4.047845 33 H 3.183088 3.892902 7.420385 2.538335 2.078790 34 H 3.143999 2.312786 6.442106 3.352318 2.058375 35 H 4.436946 4.984919 6.920773 2.504057 5.190647 36 H 4.849650 3.958870 5.444423 3.102178 5.127106 37 H 3.967745 4.683910 7.075562 3.830947 5.918897 38 H 5.102665 4.558243 6.340764 0.973966 2.529735 39 H 6.391606 4.494207 4.501586 2.334320 3.894619 40 H 6.937121 2.579682 2.610078 5.839579 5.010247 41 H 8.310739 5.198540 2.597637 4.765478 5.418285 42 H 5.619991 2.968945 5.775629 4.858173 2.131532 43 H 2.446154 6.800042 11.085114 6.068889 6.574585 44 H 7.889634 6.036629 6.604301 4.673499 3.129694 45 H 4.412264 8.661709 12.629991 6.948128 7.915403 46 H 4.920589 7.547108 10.190757 4.123845 6.431958 47 H 6.764780 10.855127 14.512869 8.467376 9.727543 48 H 7.126440 10.009605 12.466384 6.374353 8.583215 6 7 8 9 10 6 N 0.000000 7 N 5.273134 0.000000 8 N 7.109221 2.270317 0.000000 9 N 7.617735 11.109601 13.244178 0.000000 10 C 3.253229 2.980112 4.403476 10.451402 0.000000 11 C 2.487818 4.477008 5.835926 10.050992 1.558645 12 C 3.639726 2.429910 3.608184 10.565396 1.545974 13 C 4.677281 3.325754 4.136779 11.872303 1.529559 14 C 2.974268 5.401595 6.879245 10.033906 2.540487 15 C 1.299812 4.944627 6.483249 8.875916 2.538311 16 C 5.544373 4.127511 4.243070 12.979103 2.567559 17 C 5.482708 3.639496 4.486503 12.247216 2.547289 18 C 1.377203 6.109137 7.886776 6.864587 4.422824 19 C 6.869309 5.016048 4.690354 14.268478 3.859364 20 C 6.817751 4.610772 4.913412 13.592967 3.840411 21 C 6.157986 2.211125 1.323679 12.682740 3.515113 22 C 2.317694 6.443623 7.920344 7.769785 4.745851 23 C 7.394581 5.195225 4.989937 14.523943 4.326268 24 C 2.450609 6.920543 8.862724 5.400659 5.557034 25 C 6.583913 1.328263 1.354979 12.298831 4.067932 26 C 3.740878 8.009013 9.864136 4.835954 6.809752 27 C 2.832125 6.919330 9.038131 4.838290 5.689861 28 C 4.876328 8.942441 10.889673 3.515220 7.932117 29 C 4.216657 7.977146 10.144732 3.516435 6.990239 30 C 5.075916 8.936232 11.027075 2.593312 8.019819 31 C 6.466871 10.105288 12.226330 1.169014 9.344491 32 H 3.323942 4.946757 5.916846 10.935946 2.138300 33 H 3.084258 2.718118 4.224690 9.603499 2.159379 34 H 4.036303 3.308187 3.924649 11.151690 2.202659 35 H 2.742452 5.334771 7.079646 9.254240 2.811841 36 H 4.020108 5.490507 6.759899 11.000754 2.756939 37 H 3.186143 6.413026 7.840629 10.017877 3.494255 38 H 3.839053 2.039077 4.132237 9.865541 1.932791 39 H 5.238562 3.575372 4.858859 11.535604 2.710675 40 H 7.610955 5.823028 5.181374 15.113451 4.721279 41 H 7.550557 5.214542 5.546428 13.992603 4.712505 42 H 6.456761 3.238471 2.154317 13.232067 3.899788 43 H 3.360467 7.262562 8.638572 7.730752 5.753543 44 H 7.316097 2.102221 2.147092 12.562880 4.908823 45 H 4.099699 8.290239 9.977181 5.639801 7.054570 46 H 2.451764 6.282858 8.447004 5.659047 4.956473 47 H 5.843487 9.834151 11.714365 3.494273 8.891585 48 H 4.848858 8.230294 10.460755 3.496186 7.357638 11 12 13 14 15 11 C 0.000000 12 C 2.545775 0.000000 13 C 2.523781 2.528378 0.000000 14 C 1.524800 3.895307 3.054498 0.000000 15 C 1.500946 2.891628 3.860047 2.486067 0.000000 16 C 3.179273 3.076583 1.394659 3.841726 4.498585 17 C 3.553173 3.653077 1.396504 3.583837 4.890744 18 C 3.666596 4.443467 5.891893 4.264355 2.218271 19 C 4.456981 4.381795 2.451911 4.861024 5.836812 20 C 4.732834 4.811098 2.440629 4.649233 6.149466 21 C 4.799293 2.533265 3.410240 5.987569 5.400678 22 C 3.907566 4.471551 6.144053 4.791193 2.435724 23 C 5.074936 5.079547 2.796770 5.174277 6.523430 24 C 4.928880 5.612116 7.042771 5.290400 3.578388 25 C 5.597329 3.470876 4.015777 6.502260 6.177785 26 C 6.158494 6.681165 8.312506 6.599271 4.722181 27 C 5.217143 5.984403 7.108968 5.283176 4.125238 28 C 7.351986 7.850169 9.433184 7.658638 5.971267 29 C 6.580312 7.264318 8.387397 6.553429 5.509627 30 C 7.542694 8.115348 9.475885 7.647702 6.310110 31 C 8.914276 9.451437 10.780733 8.944013 7.717023 32 H 1.096456 2.809463 2.636974 2.154210 2.110628 33 H 2.851960 1.093994 3.455856 4.176351 2.636070 34 H 2.731672 1.090971 2.897777 4.205730 3.036708 35 H 2.158921 4.170185 3.513692 1.090797 2.740562 36 H 2.168015 4.229716 2.679910 1.093065 3.440426 37 H 2.163986 4.700748 4.004056 1.092228 2.729917 38 H 3.220057 2.427906 2.699618 3.759151 3.740100 39 H 3.728771 3.897208 2.129544 3.570431 4.901975 40 H 5.176942 5.057042 3.427796 5.654347 6.488610 41 H 5.611341 5.725573 3.426209 5.345010 7.001616 42 H 4.941009 2.867676 3.713526 6.210161 5.538196 43 H 4.943675 5.323361 7.137149 5.843474 3.496679 44 H 6.457647 4.453983 4.809935 7.231036 7.034708 45 H 6.338595 6.770015 8.544547 6.937306 4.844810 46 H 4.566304 5.460682 6.295758 4.478345 3.721179 47 H 8.291543 8.714250 10.402393 8.652137 6.867431 48 H 7.048925 7.760923 8.669492 6.856425 6.145399 16 17 18 19 20 16 C 0.000000 17 C 2.370582 0.000000 18 C 6.648141 6.783791 0.000000 19 C 1.384856 2.785141 8.006806 0.000000 20 C 2.756742 1.390840 8.122927 2.426500 0.000000 21 C 3.395499 4.145324 6.901325 4.112849 4.761390 22 C 6.637705 7.236213 1.376629 7.997677 8.513045 23 C 2.366893 2.386560 8.636916 1.387631 1.386764 24 C 7.931644 7.776457 1.464069 9.278910 9.144723 25 C 4.553135 4.142683 7.403655 5.145218 4.774245 26 C 9.121187 9.113944 2.504165 10.487233 10.482739 27 C 8.174814 7.604497 2.480492 9.464896 8.966174 28 C 10.330274 10.124156 3.773060 11.686338 11.502610 29 C 9.501771 8.783728 3.757643 10.774659 10.133472 30 C 10.511095 9.985477 4.271292 11.826973 11.353464 31 C 11.859925 11.209865 5.695578 13.160679 12.566573 32 H 2.769984 3.843968 4.308402 3.996675 4.816115 33 H 4.134028 4.468328 3.674778 5.458846 5.721287 34 H 2.956155 4.206491 4.692801 4.243731 5.210444 35 H 4.559134 3.782420 4.073594 5.578295 4.943590 36 H 3.378606 2.951305 5.331331 4.160963 3.804755 37 H 4.574143 4.586296 4.287697 5.536480 5.541704 38 H 3.977180 2.869420 4.926649 5.027091 4.180975 39 H 3.351035 1.084865 6.556959 3.869941 2.150311 40 H 2.153832 3.867853 8.671180 1.082763 3.411894 41 H 3.840325 2.165661 8.883468 3.400922 1.083689 42 H 3.303652 4.637632 7.131858 3.952982 5.141295 43 H 7.549151 8.267708 2.220578 8.900544 9.532830 44 H 5.433188 4.671070 8.142337 5.899372 5.186073 45 H 9.211596 9.475140 2.734062 10.585415 10.822936 46 H 7.437815 6.673493 2.669491 8.677473 8.016496 47 H 11.248052 11.141478 4.649586 12.615242 12.520812 48 H 9.868213 8.898647 4.627646 11.082961 10.209690 21 22 23 24 25 21 C 0.000000 22 C 6.810100 0.000000 23 C 4.725207 8.821716 0.000000 24 C 7.996811 2.533741 9.796262 0.000000 25 C 2.085297 7.657907 5.221095 8.222375 0.000000 26 C 8.981596 3.015204 11.081922 1.403895 9.273131 27 C 8.314798 3.777207 9.789028 1.403547 8.222636 28 C 10.097311 4.397914 12.197113 2.425930 10.193063 29 C 9.507114 4.954519 11.030577 2.425506 9.243739 30 C 10.345249 5.214054 12.183410 2.807349 10.187718 31 C 11.615514 6.614093 13.457377 4.231646 11.322288 32 H 4.772312 4.222841 4.851796 5.680327 5.926563 33 H 3.264061 3.769082 6.109900 4.736071 3.892859 34 H 2.652167 4.405402 5.198723 5.998083 4.133974 35 H 6.309776 4.890092 5.709500 4.852336 6.498837 36 H 5.959621 5.810098 4.312105 6.356854 6.442538 37 H 6.870146 4.717560 5.938533 5.297240 7.528106 38 H 3.745939 5.584544 5.075976 5.663965 3.234089 39 H 4.632963 7.200518 3.375313 7.382207 4.212279 40 H 4.573818 8.514848 2.162321 10.004783 5.849505 41 H 5.590959 9.380220 2.143822 9.807716 5.277499 42 H 1.081570 6.844360 4.824934 8.337048 3.146580 43 H 7.521458 1.080766 9.788279 2.939633 8.432511 44 H 3.129536 8.505083 5.763379 8.835650 1.080922 45 H 9.016509 2.708569 11.301005 2.163320 9.519193 46 H 7.770099 4.045714 8.902342 2.146320 7.586766 47 H 10.909380 5.056871 13.177597 3.410028 11.058162 48 H 9.924100 5.899710 11.207069 3.409711 9.463037 26 27 28 29 30 26 C 0.000000 27 C 2.414103 0.000000 28 C 1.383539 2.788661 0.000000 29 C 2.787057 1.384738 2.425879 0.000000 30 C 2.413731 2.414670 1.404369 1.403187 0.000000 31 C 3.715591 3.717522 2.451665 2.452296 1.424298 32 H 6.802262 6.134594 8.068848 7.512541 8.389061 33 H 5.741016 5.159373 6.876959 6.397846 7.170933 34 H 6.959778 6.570083 8.217743 7.889723 8.638974 35 H 6.223175 4.586457 7.150011 5.774887 6.966706 36 H 7.679769 6.278947 8.724722 7.515374 8.661484 37 H 6.513860 5.392034 7.578265 6.634366 7.639274 38 H 6.932864 5.440833 7.827034 6.536077 7.661669 39 H 8.749226 7.034551 9.653149 8.123970 9.383036 40 H 11.155694 10.294966 12.401919 11.630854 12.629544 41 H 11.172926 9.495555 12.119166 10.585497 11.860110 42 H 9.261708 8.800273 10.453791 10.046257 10.821052 43 H 2.899712 4.318030 4.233432 5.311579 5.285969 44 H 9.887530 8.702068 10.708888 9.620420 10.593477 45 H 1.085919 3.403547 2.132006 3.872930 3.392183 46 H 3.392633 1.084599 3.873165 2.148470 3.401876 47 H 2.147375 3.873578 1.084935 3.407886 2.157852 48 H 3.872100 2.148208 3.407906 1.085062 2.156437 31 32 33 34 35 31 C 0.000000 32 H 9.784845 0.000000 33 H 8.495105 3.323190 0.000000 34 H 10.013866 2.573603 1.777360 0.000000 35 H 8.200585 3.060757 4.261849 4.705361 0.000000 36 H 9.930669 2.501594 4.733185 4.523444 1.773783 37 H 8.930917 2.490954 4.906057 4.844833 1.770878 38 H 8.845896 4.030086 2.546512 3.489222 3.450522 39 H 10.540687 4.290119 4.498903 4.656520 3.444835 40 H 13.988815 4.534379 6.139928 4.713869 6.465420 41 H 13.010574 5.789556 6.570899 6.214420 5.492436 42 H 12.135842 4.676831 3.659614 2.547233 6.692876 43 H 6.614707 5.160642 4.578485 5.159928 5.955570 44 H 11.644757 6.868222 4.780626 5.185904 7.113194 45 H 4.581635 6.831292 5.847456 6.886717 6.719475 46 H 4.597860 5.566117 4.758409 6.140082 3.670077 47 H 2.672076 8.948070 7.720006 9.016407 8.188870 48 H 2.672901 8.043709 6.950937 8.480802 5.961833 36 37 38 39 40 36 H 0.000000 37 H 1.771915 0.000000 38 H 3.954395 4.796680 0.000000 39 H 3.080560 4.622684 2.398900 0.000000 40 H 4.983137 6.207838 6.002108 4.952617 0.000000 41 H 4.461813 6.230247 4.736001 2.503082 4.298583 42 H 6.173285 6.983842 4.555289 5.288066 4.176363 43 H 6.858001 5.701308 6.556659 8.252255 9.351353 44 H 7.131755 8.289223 3.756815 4.581758 6.631943 45 H 8.019744 6.792722 7.382835 9.222574 11.166724 46 H 5.407963 4.705533 4.626903 6.050275 9.557195 47 H 9.728549 8.526840 8.821530 10.696921 13.293660 48 H 7.734469 6.994689 6.703145 8.137198 11.994239 41 42 43 44 45 41 H 0.000000 42 H 6.059345 0.000000 43 H 10.419095 7.489373 0.000000 44 H 5.488468 4.162598 9.281840 0.000000 45 H 11.587343 9.181374 2.223115 10.208409 0.000000 46 H 8.496843 8.308539 4.794844 8.040963 4.295349 47 H 13.160149 11.223737 4.679842 11.579902 2.457647 48 H 10.556360 10.542779 6.336706 9.738528 4.957949 46 47 48 46 H 0.000000 47 H 4.958097 0.000000 48 H 2.483144 4.302168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933426 0.0607970 0.0595344 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3816429732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000017 -0.000119 0.000052 Rot= 1.000000 -0.000028 -0.000006 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3172 2867. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1627 976. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141088 A.U. after 7 cycles NFock= 7 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 0.000019564 -0.000010565 0.000031756 2 9 -0.000006706 -0.000001665 -0.000001345 3 9 -0.000008364 0.000000973 -0.000010804 4 8 -0.000039510 -0.000015793 0.000008962 5 7 -0.000009136 -0.000005511 0.000009561 6 7 -0.000004046 0.000007997 -0.000008526 7 7 -0.000012588 0.000009408 0.000000061 8 7 -0.000020551 0.000003794 0.000018020 9 7 0.000024239 0.000011997 0.000010438 10 6 0.000008830 0.000015182 -0.000025093 11 6 0.000007479 -0.000017982 0.000044346 12 6 0.000001938 -0.000005453 -0.000016686 13 6 0.000017632 -0.000005071 0.000014145 14 6 0.000000258 0.000016014 0.000003024 15 6 -0.000009683 -0.000000645 -0.000054117 16 6 0.000010991 0.000007916 -0.000008622 17 6 -0.000006616 0.000011501 -0.000005448 18 6 0.000024916 0.000003464 0.000006779 19 6 -0.000014017 -0.000004452 -0.000008003 20 6 0.000015508 0.000011767 -0.000008677 21 6 -0.000005614 -0.000017223 -0.000007126 22 6 -0.000022464 -0.000009394 -0.000007879 23 6 0.000006790 -0.000000300 0.000019798 24 6 -0.000016381 -0.000003249 -0.000002475 25 6 0.000030617 -0.000005480 -0.000002185 26 6 -0.000012027 -0.000003294 0.000016134 27 6 0.000003068 -0.000008160 0.000025385 28 6 0.000023960 0.000003609 -0.000003692 29 6 0.000004189 0.000008496 -0.000029465 30 6 0.000006751 0.000003013 0.000031804 31 6 -0.000035024 -0.000011820 -0.000016874 32 1 0.000017922 0.000002068 -0.000019778 33 1 -0.000003059 0.000006791 0.000007645 34 1 -0.000005617 -0.000015192 -0.000006534 35 1 -0.000001285 -0.000001911 -0.000007172 36 1 -0.000002985 0.000003273 -0.000007823 37 1 -0.000000473 -0.000001161 -0.000004287 38 1 0.000022386 0.000009510 0.000012654 39 1 -0.000006150 -0.000000450 -0.000005815 40 1 0.000001088 -0.000002146 -0.000004853 41 1 0.000000082 0.000005729 -0.000001395 42 1 0.000003384 0.000010418 0.000006634 43 1 -0.000005836 -0.000010658 -0.000000292 44 1 0.000001050 -0.000001213 0.000007263 45 1 0.000001254 0.000001643 -0.000006477 46 1 0.000000902 0.000003272 -0.000003901 47 1 -0.000007310 -0.000002972 0.000000794 48 1 0.000000645 0.000003927 0.000010141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054117 RMS 0.000013458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032969 RMS 0.000007792 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= -1.31D-07 DEPred=-1.19D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.91D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00099 0.00382 0.00470 0.00697 0.00830 Eigenvalues --- 0.00998 0.01104 0.01281 0.01501 0.01648 Eigenvalues --- 0.01721 0.01742 0.01801 0.01846 0.02013 Eigenvalues --- 0.02037 0.02044 0.02118 0.02125 0.02144 Eigenvalues --- 0.02166 0.02172 0.02173 0.02188 0.02207 Eigenvalues --- 0.02213 0.02233 0.02236 0.02256 0.02263 Eigenvalues --- 0.02273 0.02344 0.02447 0.02485 0.02505 Eigenvalues --- 0.02581 0.02842 0.03923 0.04299 0.04906 Eigenvalues --- 0.05046 0.05432 0.05640 0.05703 0.05895 Eigenvalues --- 0.06280 0.06986 0.07968 0.09334 0.12915 Eigenvalues --- 0.14658 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16011 0.16035 0.16118 0.16267 0.16955 Eigenvalues --- 0.17671 0.18978 0.20992 0.21862 0.22228 Eigenvalues --- 0.22525 0.23060 0.23360 0.23668 0.23963 Eigenvalues --- 0.24200 0.24652 0.24895 0.24957 0.24997 Eigenvalues --- 0.25009 0.25107 0.25286 0.26239 0.27200 Eigenvalues --- 0.27589 0.28229 0.29051 0.29699 0.30327 Eigenvalues --- 0.31766 0.32593 0.33319 0.33578 0.34312 Eigenvalues --- 0.34373 0.34539 0.34582 0.34852 0.35276 Eigenvalues --- 0.35335 0.35375 0.35396 0.35502 0.35565 Eigenvalues --- 0.35670 0.35740 0.35862 0.35918 0.36517 Eigenvalues --- 0.36613 0.39767 0.41426 0.41940 0.42213 Eigenvalues --- 0.42930 0.43008 0.44798 0.45242 0.45916 Eigenvalues --- 0.46690 0.46865 0.47058 0.47105 0.47478 Eigenvalues --- 0.47698 0.48102 0.48717 0.50272 0.51319 Eigenvalues --- 0.52387 0.52951 0.54422 0.55592 0.59415 Eigenvalues --- 0.61504 0.64450 1.22298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.47448823D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57581 -0.05196 -0.34226 -0.25693 0.00720 RFO-DIIS coefs: 0.02092 0.04723 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00238251 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00003 0.00001 0.00007 0.00008 3.32154 R2 3.23498 -0.00002 -0.00001 -0.00005 -0.00006 3.23492 R3 2.56735 -0.00000 0.00002 -0.00001 0.00001 2.56736 R4 2.53675 0.00001 -0.00005 0.00003 -0.00002 2.53673 R5 2.66507 -0.00003 0.00001 -0.00003 -0.00002 2.66504 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57129 0.00000 -0.00001 0.00000 -0.00001 2.57128 R8 2.73629 0.00001 -0.00003 0.00004 0.00001 2.73630 R9 2.54514 0.00001 0.00009 -0.00001 0.00008 2.54522 R10 2.45629 0.00001 0.00002 0.00001 0.00003 2.45632 R11 2.60254 0.00002 0.00003 0.00001 0.00004 2.60257 R12 2.51005 -0.00002 0.00002 -0.00003 -0.00001 2.51005 R13 2.50139 0.00001 -0.00003 0.00002 -0.00001 2.50138 R14 2.56054 0.00002 0.00001 0.00001 0.00002 2.56056 R15 2.20912 0.00002 0.00001 0.00001 0.00002 2.20914 R16 2.94541 0.00002 0.00005 0.00001 0.00006 2.94548 R17 2.92147 -0.00002 0.00007 -0.00006 0.00002 2.92148 R18 2.89045 -0.00001 0.00001 -0.00007 -0.00006 2.89039 R19 2.88145 -0.00001 0.00001 -0.00003 -0.00003 2.88143 R20 2.83638 -0.00001 0.00004 -0.00003 0.00000 2.83638 R21 2.07200 -0.00002 -0.00003 -0.00003 -0.00006 2.07194 R22 2.06735 0.00000 -0.00001 0.00000 -0.00000 2.06735 R23 2.06164 0.00000 -0.00002 0.00001 -0.00001 2.06163 R24 2.63552 0.00000 0.00001 -0.00001 -0.00001 2.63552 R25 2.63901 0.00001 0.00006 -0.00001 0.00005 2.63906 R26 2.06131 -0.00000 0.00002 -0.00001 0.00001 2.06132 R27 2.06559 0.00000 -0.00004 0.00002 -0.00001 2.06558 R28 2.06401 0.00000 -0.00002 0.00001 -0.00001 2.06400 R29 2.61700 0.00001 -0.00004 0.00003 -0.00001 2.61699 R30 2.62831 -0.00001 -0.00003 -0.00000 -0.00003 2.62828 R31 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R32 2.60145 -0.00000 -0.00001 0.00001 -0.00000 2.60145 R33 2.76669 -0.00001 0.00003 -0.00003 -0.00000 2.76669 R34 2.62224 -0.00001 0.00004 -0.00003 0.00001 2.62225 R35 2.04613 -0.00000 0.00001 -0.00001 0.00000 2.04613 R36 2.62060 0.00001 0.00003 0.00001 0.00004 2.62064 R37 2.04788 -0.00000 0.00001 -0.00001 0.00001 2.04788 R38 2.04387 -0.00000 -0.00003 -0.00000 -0.00003 2.04384 R39 2.04235 -0.00000 -0.00000 -0.00001 -0.00001 2.04234 R40 2.65298 0.00001 0.00004 -0.00000 0.00004 2.65301 R41 2.65232 -0.00001 0.00008 -0.00006 0.00002 2.65234 R42 2.04265 -0.00000 -0.00002 0.00000 -0.00001 2.04263 R43 2.61451 0.00001 -0.00003 0.00004 0.00001 2.61452 R44 2.05209 -0.00001 -0.00003 -0.00001 -0.00004 2.05205 R45 2.61678 0.00001 -0.00005 0.00004 -0.00001 2.61677 R46 2.04960 0.00000 -0.00003 0.00002 -0.00001 2.04958 R47 2.65387 -0.00000 0.00005 -0.00003 0.00002 2.65389 R48 2.05023 -0.00001 0.00000 -0.00002 -0.00002 2.05021 R49 2.65164 0.00000 0.00003 -0.00000 0.00003 2.65167 R50 2.05047 -0.00001 0.00001 -0.00002 -0.00002 2.05045 R51 2.69153 -0.00001 -0.00007 0.00002 -0.00005 2.69148 A1 1.55632 -0.00000 0.00001 -0.00003 -0.00001 1.55631 A2 1.86558 0.00001 -0.00005 0.00010 0.00005 1.86563 A3 2.09035 -0.00002 -0.00004 -0.00002 -0.00006 2.09029 A4 1.91121 -0.00000 -0.00000 -0.00004 -0.00004 1.91116 A5 2.26883 0.00002 -0.00005 0.00007 0.00002 2.26885 A6 1.95277 -0.00001 -0.00000 -0.00002 -0.00003 1.95274 A7 1.77906 0.00001 -0.00002 0.00004 0.00001 1.77907 A8 1.78439 -0.00001 -0.00002 -0.00002 -0.00003 1.78436 A9 1.86423 -0.00001 -0.00009 0.00002 -0.00007 1.86416 A10 1.89846 0.00001 -0.00012 0.00010 -0.00001 1.89845 A11 1.93400 0.00000 0.00002 0.00002 0.00003 1.93403 A12 1.92280 0.00001 0.00002 0.00002 0.00004 1.92284 A13 1.91312 0.00001 -0.00001 0.00004 0.00003 1.91315 A14 1.93014 -0.00002 0.00016 -0.00019 -0.00003 1.93011 A15 1.93648 -0.00001 0.00006 -0.00008 -0.00002 1.93645 A16 1.95663 0.00001 -0.00002 0.00003 0.00001 1.95664 A17 1.84963 0.00001 -0.00010 0.00010 -0.00000 1.84962 A18 1.92851 0.00001 -0.00009 0.00005 -0.00003 1.92848 A19 1.91026 -0.00000 0.00010 -0.00007 0.00003 1.91028 A20 1.87940 -0.00000 0.00005 -0.00002 0.00003 1.87942 A21 1.93359 -0.00001 -0.00005 -0.00000 -0.00005 1.93354 A22 1.90122 -0.00001 -0.00006 0.00001 -0.00004 1.90117 A23 1.87622 0.00001 0.00006 -0.00001 0.00006 1.87628 A24 1.89454 0.00001 -0.00017 0.00011 -0.00006 1.89448 A25 1.95727 -0.00001 0.00023 -0.00014 0.00009 1.95736 A26 1.90012 0.00000 -0.00002 0.00004 0.00002 1.90013 A27 2.14231 0.00000 -0.00003 -0.00003 -0.00005 2.14226 A28 2.11147 0.00001 0.00002 0.00003 0.00005 2.11153 A29 2.02938 -0.00001 0.00001 -0.00001 -0.00000 2.02938 A30 1.92254 0.00001 0.00001 0.00004 0.00005 1.92259 A31 1.93279 -0.00000 0.00002 -0.00002 0.00000 1.93279 A32 1.92806 -0.00000 -0.00004 -0.00000 -0.00005 1.92802 A33 1.89590 -0.00000 0.00003 -0.00002 0.00001 1.89591 A34 1.89241 -0.00000 -0.00002 0.00000 -0.00002 1.89240 A35 1.89116 0.00000 0.00000 -0.00000 -0.00000 1.89116 A36 1.98666 -0.00000 -0.00001 0.00001 -0.00000 1.98666 A37 2.11207 -0.00002 0.00011 -0.00011 0.00000 2.11207 A38 2.18443 0.00003 -0.00010 0.00010 -0.00000 2.18443 A39 2.07749 0.00000 -0.00002 -0.00001 -0.00003 2.07746 A40 2.04488 -0.00001 0.00001 -0.00001 -0.00000 2.04487 A41 2.16075 0.00001 0.00001 0.00001 0.00003 2.16078 A42 2.13340 0.00000 -0.00002 -0.00001 -0.00002 2.13337 A43 2.05400 0.00001 -0.00002 0.00005 0.00003 2.05403 A44 2.09577 -0.00001 0.00004 -0.00005 -0.00001 2.09576 A45 2.00057 -0.00000 0.00000 -0.00001 -0.00000 2.00057 A46 2.07985 0.00000 0.00008 -0.00003 0.00005 2.07989 A47 2.20277 -0.00000 -0.00009 0.00004 -0.00005 2.20272 A48 2.04613 -0.00000 -0.00001 -0.00001 -0.00002 2.04610 A49 2.11349 0.00000 0.00003 -0.00000 0.00003 2.11352 A50 2.12356 0.00000 -0.00002 0.00001 -0.00001 2.12355 A51 2.06747 0.00000 0.00001 0.00001 0.00002 2.06748 A52 2.12299 -0.00000 0.00000 -0.00000 -0.00000 2.12299 A53 2.09273 -0.00000 -0.00001 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1.02731 D60 -3.12949 0.00000 -0.00035 0.00013 -0.00022 -3.12971 D61 1.05607 0.00000 -0.00041 0.00014 -0.00027 1.05580 D62 -1.03923 0.00000 -0.00040 0.00016 -0.00024 -1.03947 D63 1.78378 0.00001 -0.00096 0.00047 -0.00049 1.78329 D64 -1.34938 0.00001 -0.00106 0.00051 -0.00055 -1.34993 D65 -2.32954 0.00000 -0.00096 0.00042 -0.00054 -2.33007 D66 0.82048 0.00000 -0.00106 0.00046 -0.00060 0.81988 D67 -0.24405 0.00000 -0.00086 0.00035 -0.00050 -0.24455 D68 2.90597 0.00000 -0.00096 0.00040 -0.00057 2.90540 D69 0.00192 -0.00000 0.00016 -0.00016 -0.00001 0.00191 D70 3.13066 -0.00000 0.00015 -0.00011 0.00004 3.13070 D71 -3.13279 0.00000 0.00002 0.00005 0.00007 -3.13273 D72 -0.00405 0.00000 0.00001 0.00010 0.00011 -0.00394 D73 -3.13372 0.00000 -0.00013 0.00018 0.00005 -3.13367 D74 0.01465 0.00000 -0.00020 0.00024 0.00004 0.01469 D75 0.00112 -0.00000 0.00000 -0.00002 -0.00002 0.00110 D76 -3.13369 0.00000 -0.00006 0.00003 -0.00003 -3.13373 D77 3.13315 -0.00000 -0.00000 -0.00005 -0.00006 3.13309 D78 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-0.00328 D96 3.13781 -0.00000 -0.00004 -0.00001 -0.00005 3.13776 D97 3.13970 0.00000 0.00005 0.00006 0.00011 3.13981 D98 -0.00131 0.00000 0.00004 0.00004 0.00008 -0.00123 D99 -0.00138 0.00000 -0.00000 0.00002 0.00002 -0.00136 D100 3.14080 0.00000 -0.00002 0.00000 -0.00001 3.14078 D101 -3.14129 -0.00000 -0.00020 0.00001 -0.00019 -3.14149 D102 0.00359 -0.00000 -0.00052 -0.00003 -0.00055 0.00304 D103 0.00041 -0.00000 -0.00018 -0.00001 -0.00019 0.00022 D104 -3.13790 -0.00000 -0.00051 -0.00004 -0.00055 -3.13844 D105 -3.14142 0.00000 0.00018 -0.00001 0.00017 -3.14125 D106 0.00157 0.00000 0.00016 -0.00001 0.00015 0.00172 D107 0.00007 0.00000 0.00016 0.00000 0.00016 0.00023 D108 -3.14013 0.00000 0.00014 0.00001 0.00015 -3.13999 D109 -0.00066 0.00000 0.00007 0.00001 0.00008 -0.00058 D110 -3.14060 -0.00000 -0.00006 -0.00001 -0.00007 -3.14067 D111 3.13768 0.00000 0.00040 0.00004 0.00043 3.13812 D112 -0.00226 0.00000 0.00026 0.00002 0.00028 -0.00198 D113 -0.00028 0.00000 -0.00003 0.00001 -0.00003 -0.00031 D114 -3.14152 -0.00000 -0.00007 0.00001 -0.00005 -3.14157 D115 3.13989 0.00000 -0.00001 0.00000 -0.00001 3.13988 D116 -0.00135 0.00000 -0.00005 0.00001 -0.00004 -0.00138 D117 0.00044 0.00000 0.00006 0.00000 0.00006 0.00050 D118 -3.14053 0.00000 -0.00001 -0.00001 -0.00002 -3.14055 D119 3.14040 0.00000 0.00019 0.00002 0.00021 3.14060 D120 -0.00057 0.00000 0.00012 0.00001 0.00013 -0.00044 D121 0.00003 -0.00000 -0.00008 -0.00001 -0.00009 -0.00006 D122 3.14099 -0.00000 -0.00001 0.00000 -0.00001 3.14099 D123 3.14127 -0.00000 -0.00004 -0.00002 -0.00006 3.14121 D124 -0.00095 -0.00000 0.00003 -0.00000 0.00002 -0.00093 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.015998 0.000006 NO RMS Displacement 0.002383 0.000004 NO Predicted change in Energy=-1.337043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748986 -1.469099 2.593230 2 9 0 -3.557238 -1.009437 1.734780 3 9 0 -6.954414 -0.995487 -1.495045 4 8 0 -0.809902 0.377598 -1.213712 5 7 0 -2.236153 1.999130 0.848908 6 7 0 1.595731 -1.030475 0.202507 7 7 0 -2.019744 2.782634 -0.242282 8 7 0 -3.913537 3.418520 0.836442 9 7 0 8.777883 0.621824 -1.726025 10 6 0 -1.520787 -0.152680 -0.117200 11 6 0 -0.845092 -1.510003 0.244170 12 6 0 -1.409767 0.830920 1.070348 13 6 0 -2.986665 -0.390297 -0.483521 14 6 0 -0.755468 -2.416938 -0.978289 15 6 0 0.511317 -1.319981 0.858084 16 6 0 -3.938759 -0.806404 0.446767 17 6 0 -3.443550 -0.188578 -1.787691 18 6 0 2.682219 -0.901361 1.038938 19 6 0 -5.273324 -1.016085 0.142175 20 6 0 -4.772210 -0.387754 -2.147388 21 6 0 -3.372682 2.384102 1.460597 22 6 0 2.406299 -1.101555 2.372691 23 6 0 -5.666692 -0.799102 -1.170729 24 6 0 3.989614 -0.576727 0.465507 25 6 0 -3.054386 3.614109 -0.192928 26 6 0 5.138881 -0.471723 1.264965 27 6 0 4.110411 -0.362990 -0.916412 28 6 0 6.367803 -0.164074 0.708815 29 6 0 5.335459 -0.055059 -1.483793 30 6 0 6.477660 0.047447 -0.675189 31 6 0 7.740724 0.363142 -1.252732 32 1 0 -1.489659 -1.976586 0.998479 33 1 0 -0.366575 1.146772 1.164192 34 1 0 -1.727216 0.377913 2.010676 35 1 0 -0.106564 -1.968875 -1.731956 36 1 0 -1.744128 -2.573634 -1.417349 37 1 0 -0.343450 -3.390133 -0.702450 38 1 0 -1.054358 1.317953 -1.281444 39 1 0 -2.720430 0.128153 -2.531805 40 1 0 -5.976945 -1.333882 0.901320 41 1 0 -5.116175 -0.229114 -3.162727 42 1 0 -3.749771 1.890074 2.345752 43 1 0 3.078442 -1.061128 3.218050 44 1 0 -3.180624 4.394697 -0.929897 45 1 0 5.074000 -0.635098 2.336540 46 1 0 3.222850 -0.442391 -1.534695 47 1 0 7.250164 -0.086091 1.335250 48 1 0 5.419421 0.108570 -2.553147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414951 0.000000 3 F 8.733881 4.687512 0.000000 4 O 4.509238 4.262080 6.302343 0.000000 5 N 4.897175 3.403162 6.060019 2.986295 0.000000 6 N 2.573893 5.376002 8.717103 3.126567 4.927442 7 N 5.812334 4.544498 6.339920 2.862095 1.360664 8 N 6.979558 4.532192 5.845188 4.804464 2.197371 9 N 9.353668 12.914852 15.816896 9.604569 11.394571 10 C 3.772434 2.882879 5.668605 1.410280 2.464832 11 C 2.839162 3.134998 6.372865 2.385309 3.822927 12 C 3.502780 2.905170 6.376528 2.404635 1.447986 13 C 4.958357 2.372709 4.139138 2.420979 2.836899 14 C 3.989678 4.146289 6.380791 2.804964 5.003272 15 C 1.757685 4.173508 7.834517 2.986592 4.308732 16 C 5.198213 1.358587 3.591735 3.734809 3.306298 17 C 6.197545 3.618637 3.614265 2.754289 3.632564 18 C 2.544708 6.279068 9.964669 4.347997 5.713085 19 C 6.517754 2.341236 2.346695 4.868564 4.337672 20 C 7.357063 4.115079 2.357308 4.142149 4.594190 21 C 5.754838 3.409596 5.743365 4.212579 1.346872 22 C 1.711845 5.998266 10.128849 5.039259 5.786927 23 C 7.468414 3.596667 1.342377 4.997487 4.865966 24 C 3.978090 7.665068 11.126135 5.173574 6.748497 25 C 6.933060 5.034491 6.176900 4.068747 2.088800 26 C 4.693637 8.725386 12.415304 6.500247 7.789054 27 C 4.983999 8.138768 11.097982 4.984610 6.998203 28 C 6.068378 10.013675 13.528847 7.450434 8.872832 29 C 6.297409 9.505268 12.325807 6.166491 8.184773 30 C 6.767583 10.374205 13.497425 7.314887 9.058834 31 C 8.187364 11.766611 14.759799 8.550728 10.326249 32 H 2.795050 2.398416 6.086359 3.301218 4.047955 33 H 3.182673 3.892960 7.420272 2.538227 2.078759 34 H 3.143628 2.312972 6.442042 3.352334 2.058414 35 H 4.437227 4.984569 6.920741 2.503837 5.190479 36 H 4.849779 3.958535 5.444600 3.102260 5.127200 37 H 3.968034 4.683613 7.075831 3.830766 5.918884 38 H 5.102235 4.558372 6.341001 0.973968 2.529632 39 H 6.391717 4.494230 4.501562 2.334461 3.894136 40 H 6.936786 2.579710 2.610081 5.839594 5.010513 41 H 8.310759 5.198534 2.597617 4.765578 5.417822 42 H 5.619973 2.969431 5.774766 4.858002 2.131542 43 H 2.446059 6.799633 11.084934 6.068745 6.574415 44 H 7.889129 6.037136 6.604163 4.673110 3.129683 45 H 4.412164 8.660283 12.629080 6.946232 7.911418 46 H 4.920762 7.548549 10.192359 4.127772 6.437647 47 H 6.764654 10.854130 14.512326 8.466220 9.724962 48 H 7.126514 10.010827 12.467972 6.377377 8.588132 6 7 8 9 10 6 N 0.000000 7 N 5.273452 0.000000 8 N 7.109674 2.270341 0.000000 9 N 7.617915 11.111225 13.246127 0.000000 10 C 3.253525 2.980045 4.403197 10.452310 0.000000 11 C 2.487831 4.476960 5.835792 10.051269 1.558678 12 C 3.640187 2.429868 3.608219 10.566534 1.545983 13 C 4.677480 3.325751 4.136239 11.873197 1.529527 14 C 2.974004 5.401448 6.878896 10.033841 2.540483 15 C 1.299826 4.944544 6.483300 8.876054 2.538349 16 C 5.544408 4.127784 4.242931 12.979748 2.567490 17 C 5.483068 3.639177 4.485322 12.248428 2.547321 18 C 1.377223 6.109157 7.887101 6.864564 4.422944 19 C 6.869336 5.016359 4.690069 14.269175 3.859311 20 C 6.818048 4.610516 4.912054 13.594184 3.840401 21 C 6.158511 2.211123 1.323674 12.684495 3.514857 22 C 2.317708 6.443202 7.920319 7.769594 4.745727 23 C 7.394734 5.195293 4.989050 14.524914 4.326235 24 C 2.450659 6.920885 8.863373 5.400635 5.557327 25 C 6.584233 1.328259 1.354990 12.300681 4.067721 26 C 3.740980 8.006781 9.862246 4.835721 6.809064 27 C 2.832160 6.923019 9.041905 4.838453 5.691516 28 C 4.876440 8.940839 10.888398 3.514906 7.931726 29 C 4.216706 7.980780 10.148555 3.516693 6.991797 30 C 5.075972 8.937255 11.028424 2.593297 8.020384 31 C 6.466902 10.106517 12.227910 1.169026 9.345111 32 H 3.323903 4.946782 5.916807 10.936045 2.138304 33 H 3.084784 2.717936 4.224830 9.604689 2.159339 34 H 4.036708 3.308183 3.924808 11.152557 2.202725 35 H 2.742363 5.334437 7.079105 9.254467 2.811766 36 H 4.019942 5.490569 6.759572 11.000861 2.757043 37 H 3.185491 6.412859 7.840374 10.017096 3.494244 38 H 3.839297 2.038900 4.131915 9.866874 1.932817 39 H 5.239096 3.574793 4.857479 11.537079 2.710780 40 H 7.610902 5.823485 5.181427 15.113990 4.721225 41 H 7.550938 5.214164 5.544810 13.994036 4.712524 42 H 6.457360 3.238453 2.154294 13.233666 3.899659 43 H 3.360486 7.262224 8.638696 7.730448 5.753440 44 H 7.316311 2.102191 2.147099 12.564803 4.908581 45 H 4.099850 8.285675 9.972859 5.639418 7.052998 46 H 2.451780 6.289348 8.453220 5.659289 4.959366 47 H 5.843593 9.831042 11.711504 3.493776 8.890649 48 H 4.848882 8.236011 10.466575 3.496688 7.359931 11 12 13 14 15 11 C 0.000000 12 C 2.545849 0.000000 13 C 2.523809 2.528337 0.000000 14 C 1.524785 3.895331 3.054556 0.000000 15 C 1.500948 2.891711 3.860064 2.486026 0.000000 16 C 3.179130 3.076602 1.394655 3.841607 4.498457 17 C 3.553393 3.652949 1.396529 3.584202 4.890927 18 C 3.666609 4.443662 5.891970 4.264255 2.218280 19 C 4.456859 4.381781 2.451921 4.860952 5.836690 20 C 4.732996 4.810927 2.440621 4.649581 6.149599 21 C 4.799214 2.533318 3.409676 5.987316 5.400805 22 C 3.907554 4.471344 6.143932 4.791249 2.435714 23 C 5.074952 5.079449 2.796769 5.174412 6.523433 24 C 4.928933 5.612541 7.043002 5.290248 3.578420 25 C 5.597192 3.470847 4.015507 6.501949 6.177710 26 C 6.158570 6.679787 8.311940 6.599955 4.722229 27 C 5.217241 5.987070 7.110319 5.281980 4.125305 28 C 7.352094 7.849288 9.432864 7.659158 5.971334 29 C 6.580421 7.266820 8.388724 6.552359 5.509697 30 C 7.542783 8.116172 9.476382 7.647432 6.310153 31 C 8.914350 9.452355 10.781291 8.943682 7.717044 32 H 1.096425 2.809561 2.636981 2.154195 2.110627 33 H 2.851995 1.093992 3.455780 4.176301 2.636146 34 H 2.731833 1.090965 2.897823 4.205876 3.036831 35 H 2.158950 4.170144 3.513614 1.090803 2.740648 36 H 2.168000 4.229825 2.680092 1.093058 3.440388 37 H 2.163937 4.700759 4.004190 1.092224 2.729729 38 H 3.220035 2.427847 2.699743 3.759076 3.740001 39 H 3.729140 3.897079 2.129586 3.570991 4.902308 40 H 5.176754 5.057079 3.427815 5.654181 6.488421 41 H 5.611574 5.725386 3.426212 5.345475 7.001826 42 H 4.941085 2.867765 3.713112 6.210108 5.538454 43 H 4.943639 5.323203 7.137028 5.843487 3.496652 44 H 6.457447 4.453922 4.809682 7.230636 7.034547 45 H 6.338700 6.766955 8.543242 6.938713 4.844891 46 H 4.566433 5.465228 6.298076 4.476096 3.721285 47 H 8.291632 8.712376 10.401594 8.653061 6.867477 48 H 7.049035 7.764620 8.671477 6.854752 6.145465 16 17 18 19 20 16 C 0.000000 17 C 2.370599 0.000000 18 C 6.648085 6.784020 0.000000 19 C 1.384849 2.785179 8.006748 0.000000 20 C 2.756728 1.390824 8.123114 2.426523 0.000000 21 C 3.395236 4.144282 6.901731 4.112414 4.760191 22 C 6.637474 7.236231 1.376628 7.997445 8.513027 23 C 2.366875 2.386575 8.636978 1.387637 1.386783 24 C 7.931721 7.776856 1.464067 9.278987 9.145080 25 C 4.553269 4.141877 7.403756 5.145355 4.773441 26 C 9.120582 9.113562 2.504170 10.486707 10.482411 27 C 8.175819 7.606042 2.480518 9.465813 8.967546 28 C 10.329883 10.124020 3.773076 11.686011 11.502514 29 C 9.502774 8.785282 3.757670 10.775603 10.134892 30 C 10.511405 9.986180 4.271281 11.827291 11.354134 31 C 11.860289 11.210645 5.695542 13.161059 12.567330 32 H 2.769802 3.844139 4.308399 3.996491 4.816224 33 H 4.134017 4.468170 3.675008 5.458815 5.721097 34 H 2.956238 4.206460 4.692966 4.243749 5.210348 35 H 4.558935 3.782597 4.073666 5.578134 4.943762 36 H 3.378526 2.951894 5.331265 4.160926 3.805301 37 H 4.574123 4.586755 4.287317 5.536529 5.542206 38 H 3.977358 2.869523 4.926615 5.027336 4.181115 39 H 3.351061 1.084863 6.557341 3.869976 2.150288 40 H 2.153847 3.867893 8.671052 1.082765 3.411915 41 H 3.840314 2.165650 8.883740 3.400940 1.083693 42 H 3.303461 4.636800 7.132346 3.952559 5.140251 43 H 7.548907 8.267718 2.220596 8.900283 9.532791 44 H 5.433362 4.670263 8.142326 5.899602 5.185294 45 H 9.210342 9.474033 2.734096 10.584304 10.821952 46 H 7.439579 6.676025 2.669555 8.679055 8.018689 47 H 11.247233 11.140861 4.649580 12.614519 12.520274 48 H 9.869762 8.900926 4.627668 11.084422 10.211774 21 22 23 24 25 21 C 0.000000 22 C 6.810164 0.000000 23 C 4.724314 8.821592 0.000000 24 C 7.997506 2.533708 9.796477 0.000000 25 C 2.085275 7.657608 5.220792 8.222808 0.000000 26 C 8.980018 3.015087 11.081525 1.403914 9.270874 27 C 8.318255 3.777257 9.790128 1.403559 8.226485 28 C 10.096307 4.397825 12.196926 2.425956 10.191440 29 C 9.510555 4.954554 11.031724 2.425533 9.247628 30 C 10.346534 5.213996 12.183903 2.807340 10.188894 31 C 11.616980 6.614009 13.457947 4.231610 11.323708 32 H 4.772309 4.222869 4.851756 5.680325 5.926524 33 H 3.264279 3.768856 6.109789 4.736559 3.892795 34 H 2.652346 4.405205 5.198670 5.998419 4.134032 35 H 6.309384 4.890282 5.709497 4.852381 6.498305 36 H 5.959355 5.810117 4.312342 6.356774 6.442371 37 H 6.869993 4.717542 5.938824 5.296680 7.527828 38 H 3.745675 5.584162 5.076200 5.664212 3.233776 39 H 4.631847 7.200667 3.375320 7.382779 4.211147 40 H 4.573662 8.514558 2.162322 10.004775 5.849901 41 H 5.589614 9.380278 2.143831 9.808175 5.276460 42 H 1.081554 6.844542 4.824095 8.337775 3.146546 43 H 7.521652 1.080760 9.788125 2.939620 8.432330 44 H 3.129511 8.504680 5.763166 8.835979 1.080915 45 H 9.012728 2.708416 11.300012 2.163345 9.514443 46 H 7.775723 4.045851 8.904137 2.146341 7.593367 47 H 10.906990 5.056726 13.177006 3.410039 11.054889 48 H 9.929212 5.899761 11.208784 3.409729 9.469152 26 27 28 29 30 26 C 0.000000 27 C 2.414121 0.000000 28 C 1.383546 2.788682 0.000000 29 C 2.787099 1.384733 2.425932 0.000000 30 C 2.413724 2.414646 1.404377 1.403201 0.000000 31 C 3.715559 3.717466 2.451639 2.452260 1.424271 32 H 6.802439 6.134434 8.069003 7.512401 8.389043 33 H 5.739315 5.162529 6.875866 6.400736 7.171848 34 H 6.958539 6.572265 8.216929 7.891778 8.639622 35 H 6.223962 4.585505 7.150672 5.774071 6.966658 36 H 7.680407 6.278018 8.725249 7.514531 8.661332 37 H 6.514890 5.389457 7.578920 6.631985 7.638406 38 H 6.931331 5.443680 7.825983 6.538797 7.662443 39 H 8.748948 7.036412 9.653133 8.125838 9.383944 40 H 11.155141 10.295705 12.401545 11.631623 12.629753 41 H 11.172712 9.497038 12.119191 10.587056 11.860916 42 H 9.260363 8.803434 10.452960 10.049396 10.822278 43 H 2.899543 4.318117 4.233304 5.311650 5.285918 44 H 9.885021 8.706030 10.707018 9.624490 10.594617 45 H 1.085898 3.403563 2.131966 3.872951 3.392144 46 H 3.392659 1.084593 3.873180 2.148426 3.401835 47 H 2.147363 3.873591 1.084926 3.407941 2.157883 48 H 3.872134 2.148203 3.407955 1.085054 2.156463 31 32 33 34 35 31 C 0.000000 32 H 9.784796 0.000000 33 H 8.496111 3.323273 0.000000 34 H 10.014586 2.573838 1.777364 0.000000 35 H 8.200481 3.060766 4.261753 4.705446 0.000000 36 H 9.930466 2.501489 4.733226 4.523635 1.773788 37 H 8.929935 2.490998 4.905955 4.845000 1.770867 38 H 8.846805 4.030078 2.546268 3.489193 3.450292 39 H 10.541678 4.290411 4.498734 4.656499 3.445225 40 H 13.989077 4.534121 6.139951 4.713927 6.465194 41 H 13.011483 5.789725 6.570691 6.214307 5.492729 42 H 12.137218 4.676997 3.659862 2.547476 6.692693 43 H 6.614628 5.160630 4.578351 5.159742 5.955739 44 H 11.646180 6.868133 4.780491 5.185935 7.112538 45 H 4.581569 6.831662 5.843742 6.883961 6.720853 46 H 4.597779 5.565830 4.763759 6.143753 3.667978 47 H 2.672098 8.948290 7.717767 9.014702 8.189877 48 H 2.672888 8.043464 6.955158 8.483835 5.960424 36 37 38 39 40 36 H 0.000000 37 H 1.771906 0.000000 38 H 3.954580 4.796530 0.000000 39 H 3.081368 4.623300 2.398922 0.000000 40 H 4.982967 6.207779 6.002379 4.952655 0.000000 41 H 4.462490 6.230883 4.736137 2.503057 4.298595 42 H 6.173185 6.983920 4.555120 5.287198 4.176192 43 H 6.857972 5.701221 6.556333 8.252401 9.351025 44 H 7.131534 8.288840 3.756454 4.580534 6.632450 45 H 8.021001 6.795177 7.379768 9.221522 11.165641 46 H 5.406184 4.701096 4.632219 6.053290 9.558512 47 H 9.729438 8.528299 8.819496 10.696390 13.292920 48 H 7.733090 6.991186 6.707433 8.139903 11.995465 41 42 43 44 45 41 H 0.000000 42 H 6.058164 0.000000 43 H 10.419131 7.489658 0.000000 44 H 5.487396 4.162564 9.281562 0.000000 45 H 11.586475 9.177990 2.222794 10.203296 0.000000 46 H 8.499135 8.313585 4.795025 8.047837 4.295387 47 H 13.159733 11.221627 4.679626 11.576256 2.457577 48 H 10.558617 10.547371 6.336804 9.745081 4.957963 46 47 48 46 H 0.000000 47 H 4.958104 0.000000 48 H 2.483089 4.302225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933980 0.0607885 0.0595321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3728958197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000023 -0.000176 0.000062 Rot= 1.000000 -0.000055 -0.000003 0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2150 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1462 488. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141098 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001227 -0.000002652 0.000014059 2 9 -0.000008725 0.000000953 -0.000001325 3 9 -0.000017574 0.000001673 -0.000011171 4 8 -0.000038347 -0.000010896 0.000002270 5 7 -0.000048760 -0.000006759 0.000009818 6 7 -0.000009170 0.000009974 0.000016170 7 7 -0.000008164 0.000024901 0.000008388 8 7 -0.000004591 -0.000005539 0.000009250 9 7 -0.000009490 0.000005966 -0.000006027 10 6 0.000026438 0.000005699 -0.000020527 11 6 0.000016421 0.000003425 0.000034816 12 6 0.000008777 0.000001736 -0.000025763 13 6 0.000003291 -0.000006339 -0.000004970 14 6 0.000003028 0.000010459 -0.000000755 15 6 0.000000646 -0.000009162 -0.000054656 16 6 0.000017048 0.000002425 -0.000001833 17 6 0.000007260 0.000011397 0.000018257 18 6 0.000021674 0.000010403 0.000003333 19 6 -0.000023221 0.000000844 -0.000019955 20 6 -0.000002590 0.000001211 -0.000006891 21 6 0.000038775 -0.000003926 0.000007591 22 6 -0.000016528 -0.000015221 -0.000005147 23 6 0.000024085 0.000002376 0.000016821 24 6 -0.000006933 -0.000003393 -0.000007618 25 6 0.000020583 -0.000010509 -0.000014010 26 6 -0.000010484 0.000000489 -0.000008988 27 6 -0.000004176 -0.000006859 0.000030230 28 6 0.000003170 0.000001704 -0.000014651 29 6 0.000007946 0.000003857 0.000002754 30 6 -0.000013458 0.000002099 -0.000001519 31 6 0.000031881 -0.000000810 0.000022923 32 1 0.000011051 -0.000007976 -0.000007181 33 1 -0.000003045 0.000007863 0.000013512 34 1 -0.000010863 -0.000019685 -0.000005594 35 1 -0.000004913 -0.000000911 -0.000000738 36 1 -0.000007864 0.000003940 -0.000010982 37 1 -0.000001346 -0.000005566 -0.000005958 38 1 0.000020784 0.000007303 0.000013373 39 1 -0.000003009 -0.000000133 -0.000004801 40 1 0.000003445 -0.000002319 -0.000004675 41 1 0.000000334 0.000006372 0.000000997 42 1 -0.000009288 -0.000005774 0.000007125 43 1 0.000000064 -0.000009005 -0.000001200 44 1 -0.000001460 0.000004317 0.000004772 45 1 -0.000001391 -0.000003274 0.000006110 46 1 -0.000004793 0.000002613 -0.000002500 47 1 -0.000000710 -0.000002064 0.000000354 48 1 0.000002962 0.000004772 0.000006514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054656 RMS 0.000013173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031344 RMS 0.000007581 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.02D-07 DEPred=-1.34D-07 R= 7.67D-01 Trust test= 7.67D-01 RLast= 8.08D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00084 0.00376 0.00471 0.00653 0.00812 Eigenvalues --- 0.01000 0.01100 0.01288 0.01502 0.01539 Eigenvalues --- 0.01692 0.01745 0.01802 0.01890 0.02022 Eigenvalues --- 0.02039 0.02049 0.02119 0.02125 0.02144 Eigenvalues --- 0.02166 0.02171 0.02173 0.02191 0.02207 Eigenvalues --- 0.02213 0.02233 0.02240 0.02259 0.02267 Eigenvalues --- 0.02273 0.02343 0.02452 0.02492 0.02550 Eigenvalues --- 0.02780 0.03167 0.03927 0.04843 0.04919 Eigenvalues --- 0.05358 0.05434 0.05641 0.05709 0.05897 Eigenvalues --- 0.06378 0.07017 0.07987 0.09339 0.12798 Eigenvalues --- 0.14645 0.15949 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16017 0.16043 0.16146 0.16264 0.16993 Eigenvalues --- 0.17530 0.18963 0.20613 0.21897 0.22181 Eigenvalues --- 0.22599 0.22975 0.23415 0.23579 0.23886 Eigenvalues --- 0.24215 0.24586 0.24665 0.24950 0.25001 Eigenvalues --- 0.25008 0.25241 0.25525 0.26220 0.27329 Eigenvalues --- 0.27830 0.28088 0.29196 0.29741 0.30242 Eigenvalues --- 0.31810 0.32631 0.33308 0.33493 0.34229 Eigenvalues --- 0.34336 0.34523 0.34592 0.34879 0.35314 Eigenvalues --- 0.35337 0.35375 0.35399 0.35495 0.35574 Eigenvalues --- 0.35674 0.35753 0.35864 0.35918 0.36547 Eigenvalues --- 0.36585 0.39799 0.41426 0.42067 0.42217 Eigenvalues --- 0.42941 0.43133 0.44719 0.45148 0.45960 Eigenvalues --- 0.46704 0.46898 0.47033 0.47469 0.47616 Eigenvalues --- 0.47758 0.48164 0.48558 0.51227 0.51790 Eigenvalues --- 0.52479 0.52979 0.54712 0.55717 0.60057 Eigenvalues --- 0.61543 0.65053 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.65813492D-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: 1.38668 0.15925 -0.48282 -0.29752 0.06142 RFO-DIIS coefs: 0.17299 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125654 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32154 0.00001 0.00004 0.00008 0.00012 3.32167 R2 3.23492 -0.00001 -0.00013 0.00007 -0.00005 3.23487 R3 2.56736 -0.00000 -0.00003 0.00005 0.00002 2.56737 R4 2.53673 0.00002 0.00007 -0.00008 -0.00001 2.53672 R5 2.66504 -0.00002 -0.00001 -0.00006 -0.00007 2.66497 R6 1.84053 -0.00000 0.00001 -0.00001 0.00000 1.84054 R7 2.57128 0.00001 -0.00006 0.00007 0.00002 2.57130 R8 2.73630 0.00001 0.00008 -0.00007 0.00001 2.73631 R9 2.54522 -0.00002 0.00004 -0.00001 0.00003 2.54525 R10 2.45632 -0.00001 0.00008 -0.00008 -0.00001 2.45631 R11 2.60257 0.00001 0.00004 -0.00000 0.00004 2.60261 R12 2.51005 -0.00002 -0.00001 -0.00002 -0.00004 2.51001 R13 2.50138 0.00001 0.00003 -0.00004 -0.00001 2.50137 R14 2.56056 0.00001 0.00003 0.00000 0.00003 2.56059 R15 2.20914 -0.00000 0.00004 -0.00002 0.00001 2.20915 R16 2.94548 0.00001 -0.00006 0.00015 0.00008 2.94556 R17 2.92148 -0.00001 0.00003 -0.00005 -0.00002 2.92146 R18 2.89039 0.00000 -0.00007 0.00006 -0.00002 2.89037 R19 2.88143 -0.00000 -0.00006 0.00005 -0.00001 2.88142 R20 2.83638 -0.00001 -0.00002 -0.00001 -0.00003 2.83635 R21 2.07194 -0.00001 -0.00010 0.00005 -0.00005 2.07189 R22 2.06735 0.00000 -0.00001 0.00001 0.00001 2.06735 R23 2.06163 0.00000 -0.00002 0.00001 -0.00000 2.06162 R24 2.63552 0.00000 0.00002 -0.00002 0.00000 2.63552 R25 2.63906 -0.00001 0.00003 -0.00001 0.00003 2.63908 R26 2.06132 -0.00001 0.00003 -0.00003 -0.00000 2.06132 R27 2.06558 0.00001 -0.00001 0.00001 0.00001 2.06559 R28 2.06400 0.00001 -0.00000 0.00001 0.00001 2.06401 R29 2.61699 0.00002 0.00001 0.00001 0.00001 2.61700 R30 2.62828 0.00000 -0.00002 -0.00001 -0.00002 2.62825 R31 2.05009 -0.00000 -0.00001 0.00000 -0.00001 2.05009 R32 2.60145 -0.00000 0.00001 -0.00002 -0.00001 2.60144 R33 2.76669 -0.00001 -0.00003 0.00001 -0.00002 2.76667 R34 2.62225 -0.00002 -0.00002 0.00000 -0.00001 2.62224 R35 2.04613 -0.00000 -0.00000 -0.00000 -0.00000 2.04613 R36 2.62064 -0.00000 0.00002 -0.00000 0.00002 2.62066 R37 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04789 R38 2.04384 0.00001 -0.00005 0.00005 -0.00000 2.04384 R39 2.04234 0.00000 -0.00002 0.00002 -0.00000 2.04234 R40 2.65301 -0.00001 0.00006 -0.00005 0.00001 2.65302 R41 2.65234 -0.00002 -0.00001 0.00000 -0.00001 2.65233 R42 2.04263 0.00000 -0.00003 0.00003 -0.00000 2.04263 R43 2.61452 0.00001 0.00004 -0.00002 0.00002 2.61454 R44 2.05205 0.00000 -0.00006 0.00005 -0.00001 2.05203 R45 2.61677 0.00001 0.00001 -0.00000 0.00001 2.61677 R46 2.04958 0.00001 -0.00000 0.00001 0.00000 2.04959 R47 2.65389 -0.00001 0.00001 -0.00002 -0.00001 2.65388 R48 2.05021 -0.00000 -0.00003 0.00002 -0.00001 2.05020 R49 2.65167 -0.00000 0.00003 -0.00002 0.00001 2.65168 R50 2.05045 -0.00000 -0.00004 0.00002 -0.00001 2.05044 R51 2.69148 0.00002 -0.00006 0.00005 -0.00001 2.69148 A1 1.55631 -0.00000 -0.00002 0.00000 -0.00002 1.55630 A2 1.86563 0.00001 -0.00002 0.00011 0.00009 1.86572 A3 2.09029 -0.00001 -0.00004 -0.00002 -0.00006 2.09023 A4 1.91116 0.00000 -0.00003 0.00001 -0.00001 1.91115 A5 2.26885 0.00001 0.00005 0.00002 0.00008 2.26893 A6 1.95274 0.00001 -0.00010 0.00011 0.00001 1.95275 A7 1.77907 0.00001 -0.00007 0.00010 0.00003 1.77910 A8 1.78436 0.00001 -0.00020 0.00023 0.00002 1.78438 A9 1.86416 -0.00001 -0.00021 0.00018 -0.00002 1.86414 A10 1.89845 0.00001 0.00011 -0.00006 0.00005 1.89850 A11 1.93403 0.00000 0.00001 -0.00000 0.00000 1.93403 A12 1.92284 0.00001 0.00004 -0.00002 0.00002 1.92286 A13 1.91315 0.00001 0.00010 -0.00005 0.00006 1.91321 A14 1.93011 -0.00002 -0.00006 -0.00005 -0.00010 1.93001 A15 1.93645 -0.00002 -0.00006 -0.00000 -0.00007 1.93639 A16 1.95664 0.00000 -0.00001 0.00002 0.00001 1.95665 A17 1.84962 0.00001 0.00005 0.00001 0.00006 1.84969 A18 1.92848 0.00002 -0.00000 0.00005 0.00005 1.92853 A19 1.91028 -0.00000 -0.00001 -0.00002 -0.00003 1.91025 A20 1.87942 -0.00001 0.00004 -0.00006 -0.00002 1.87941 A21 1.93354 0.00001 0.00002 -0.00001 0.00001 1.93355 A22 1.90117 -0.00001 -0.00005 -0.00001 -0.00006 1.90112 A23 1.87628 0.00001 -0.00002 0.00006 0.00004 1.87632 A24 1.89448 0.00002 0.00006 0.00002 0.00008 1.89456 A25 1.95736 -0.00002 -0.00002 -0.00008 -0.00010 1.95726 A26 1.90013 0.00000 0.00000 0.00002 0.00002 1.90016 A27 2.14226 0.00001 -0.00005 0.00008 0.00003 2.14228 A28 2.11153 -0.00000 0.00005 -0.00005 0.00000 2.11153 A29 2.02938 -0.00001 -0.00000 -0.00003 -0.00003 2.02935 A30 1.92259 0.00000 0.00016 -0.00012 0.00004 1.92263 A31 1.93279 -0.00000 -0.00003 0.00002 -0.00001 1.93278 A32 1.92802 0.00000 -0.00006 0.00006 -0.00000 1.92801 A33 1.89591 -0.00000 -0.00003 0.00002 -0.00002 1.89590 A34 1.89240 -0.00000 -0.00003 0.00003 -0.00000 1.89239 A35 1.89116 -0.00000 -0.00001 0.00000 -0.00001 1.89115 A36 1.98666 -0.00000 0.00005 -0.00007 -0.00002 1.98663 A37 2.11207 -0.00003 -0.00009 0.00000 -0.00009 2.11198 A38 2.18443 0.00003 0.00004 0.00007 0.00011 2.18454 A39 2.07746 0.00001 -0.00000 0.00002 0.00002 2.07748 A40 2.04487 -0.00001 -0.00002 -0.00003 -0.00005 2.04483 A41 2.16078 0.00000 0.00002 0.00000 0.00003 2.16081 A42 2.13337 0.00000 -0.00001 0.00002 0.00000 2.13337 A43 2.05403 0.00000 0.00012 -0.00011 0.00002 2.05405 A44 2.09576 -0.00001 -0.00011 0.00009 -0.00002 2.09574 A45 2.00057 -0.00001 0.00002 -0.00004 -0.00002 2.00055 A46 2.07989 -0.00000 0.00004 -0.00002 0.00002 2.07992 A47 2.20272 0.00001 -0.00006 0.00006 -0.00000 2.20272 A48 2.04610 0.00000 -0.00004 0.00004 -0.00001 2.04610 A49 2.11352 -0.00000 0.00002 -0.00001 0.00001 2.11353 A50 2.12355 0.00000 0.00003 -0.00003 0.00000 2.12356 A51 2.06748 0.00000 -0.00001 0.00003 0.00002 2.06750 A52 2.12299 0.00000 -0.00002 0.00004 0.00001 2.12300 A53 2.09271 -0.00000 0.00003 -0.00006 -0.00003 2.09268 A54 1.93265 -0.00001 0.00012 -0.00014 -0.00001 1.93264 A55 2.13570 0.00001 -0.00002 0.00004 0.00003 2.13572 A56 2.21480 -0.00000 -0.00011 0.00009 -0.00002 2.21479 A57 1.92846 0.00001 0.00005 -0.00000 0.00005 1.92851 A58 2.10524 -0.00000 -0.00011 0.00006 -0.00005 2.10519 A59 2.24944 -0.00000 0.00006 -0.00006 0.00000 2.24944 A60 2.06877 0.00000 -0.00000 0.00003 0.00003 2.06880 A61 2.08517 -0.00000 -0.00004 0.00003 -0.00001 2.08516 A62 2.12924 -0.00000 0.00004 -0.00006 -0.00001 2.12923 A63 2.12300 0.00001 -0.00000 0.00001 0.00001 2.12301 A64 2.09007 -0.00000 0.00002 -0.00001 0.00001 2.09008 A65 2.07011 -0.00001 -0.00002 -0.00000 -0.00002 2.07010 A66 2.01725 -0.00001 0.00018 -0.00020 -0.00002 2.01723 A67 2.11496 0.00001 -0.00010 0.00010 0.00000 2.11496 A68 2.15094 0.00000 -0.00007 0.00010 0.00002 2.15096 A69 2.11164 0.00000 0.00001 -0.00000 0.00001 2.11164 A70 2.09644 -0.00000 0.00005 -0.00003 0.00002 2.09646 A71 2.07510 -0.00000 -0.00006 0.00004 -0.00003 2.07508 A72 2.10997 0.00000 0.00006 -0.00003 0.00003 2.10999 A73 2.07110 -0.00000 0.00006 -0.00006 0.00000 2.07110 A74 2.10211 -0.00000 -0.00012 0.00009 -0.00003 2.10209 A75 2.09338 0.00001 -0.00005 0.00005 -0.00001 2.09337 A76 2.10166 -0.00000 -0.00003 0.00002 -0.00001 2.10166 A77 2.08814 -0.00000 0.00008 -0.00007 0.00001 2.08816 A78 2.09469 0.00000 -0.00008 0.00006 -0.00002 2.09467 A79 2.10111 0.00000 0.00000 0.00001 0.00002 2.10113 A80 2.08738 -0.00000 0.00008 -0.00007 0.00000 2.08739 A81 2.08658 -0.00001 0.00008 -0.00007 0.00001 2.08659 A82 2.09714 -0.00000 -0.00004 0.00002 -0.00002 2.09712 A83 2.09946 0.00001 -0.00005 0.00006 0.00001 2.09947 A84 3.14083 0.00003 -0.00001 0.00064 0.00063 3.14147 A85 3.14202 -0.00001 0.00009 -0.00055 -0.00046 3.14156 D1 0.00769 -0.00000 0.00003 -0.00023 -0.00020 0.00749 D2 -3.12643 -0.00000 0.00006 -0.00008 -0.00001 -3.12644 D3 -0.00692 0.00000 -0.00000 0.00023 0.00023 -0.00669 D4 -3.13966 0.00000 0.00016 0.00025 0.00040 -3.13925 D5 -2.86704 0.00001 0.00024 0.00068 0.00092 -2.86611 D6 -0.79202 0.00002 0.00023 0.00073 0.00096 -0.79106 D7 1.33327 0.00000 0.00023 0.00063 0.00086 1.33414 D8 3.00378 -0.00000 -0.00005 -0.00010 -0.00015 3.00363 D9 0.01723 -0.00001 0.00002 -0.00020 -0.00018 0.01705 D10 -1.03491 -0.00001 -0.00008 -0.00009 -0.00017 -1.03507 D11 1.04776 0.00000 -0.00003 -0.00007 -0.00010 1.04766 D12 3.10406 0.00000 -0.00006 -0.00002 -0.00008 3.10398 D13 1.91553 -0.00001 -0.00018 0.00004 -0.00015 1.91538 D14 -2.28499 0.00001 -0.00013 0.00005 -0.00008 -2.28507 D15 -0.22869 0.00001 -0.00016 0.00010 -0.00006 -0.22876 D16 -0.02418 0.00001 -0.00003 0.00017 0.00014 -0.02404 D17 3.12609 0.00000 0.00052 -0.00014 0.00038 3.12647 D18 -2.98990 0.00000 0.00007 0.00006 0.00013 -2.98977 D19 0.16038 -0.00000 0.00062 -0.00025 0.00037 0.16074 D20 -0.00610 0.00000 -0.00005 0.00016 0.00011 -0.00600 D21 3.12765 -0.00000 -0.00008 -0.00001 -0.00009 3.12756 D22 0.00059 0.00000 0.00005 0.00003 0.00008 0.00067 D23 3.14082 -0.00000 0.00005 -0.00013 -0.00008 3.14073 D24 -0.00545 0.00001 -0.00001 0.00018 0.00016 -0.00529 D25 3.12723 0.00000 0.00006 0.00000 0.00006 3.12729 D26 0.01917 -0.00000 0.00002 -0.00006 -0.00004 0.01914 D27 -3.13159 0.00000 -0.00056 0.00028 -0.00029 -3.13188 D28 -0.00834 -0.00000 -0.00000 -0.00008 -0.00008 -0.00842 D29 -3.14081 0.00000 -0.00008 0.00010 0.00002 -3.14079 D30 -0.93240 -0.00000 0.00015 -0.00009 0.00006 -0.93235 D31 1.23297 0.00000 0.00009 -0.00001 0.00008 1.23305 D32 -3.00444 0.00000 0.00016 -0.00007 0.00009 -3.00435 D33 -2.99150 -0.00001 0.00012 -0.00011 0.00000 -2.99149 D34 -0.82612 -0.00001 0.00006 -0.00004 0.00002 -0.82610 D35 1.21965 -0.00001 0.00013 -0.00010 0.00004 1.21969 D36 1.16393 -0.00000 0.00009 -0.00001 0.00008 1.16402 D37 -2.95387 0.00001 0.00003 0.00007 0.00010 -2.95378 D38 -0.90810 0.00001 0.00011 0.00001 0.00012 -0.90799 D39 1.28592 -0.00000 -0.00012 -0.00009 -0.00021 1.28570 D40 -0.80077 -0.00000 -0.00011 -0.00009 -0.00020 -0.80097 D41 -2.90079 -0.00000 -0.00014 -0.00008 -0.00022 -2.90101 D42 -2.95943 -0.00000 -0.00029 0.00008 -0.00020 -2.95964 D43 1.23706 -0.00000 -0.00028 0.00009 -0.00019 1.23687 D44 -0.86296 -0.00000 -0.00031 0.00010 -0.00021 -0.86317 D45 -0.84176 0.00000 -0.00017 -0.00002 -0.00019 -0.84194 D46 -2.92845 0.00000 -0.00016 -0.00002 -0.00017 -2.92862 D47 1.25472 0.00000 -0.00019 -0.00001 -0.00019 1.25453 D48 -3.04767 0.00001 -0.00014 0.00005 -0.00009 -3.04777 D49 0.08664 0.00000 -0.00040 0.00007 -0.00034 0.08631 D50 1.18234 0.00001 0.00004 -0.00014 -0.00010 1.18224 D51 -1.96653 0.00000 -0.00022 -0.00013 -0.00034 -1.96687 D52 -0.94106 0.00000 -0.00004 -0.00005 -0.00009 -0.94115 D53 2.19326 -0.00000 -0.00030 -0.00004 -0.00034 2.19292 D54 1.11841 -0.00000 -0.00021 0.00029 0.00008 1.11849 D55 -0.97926 0.00000 -0.00025 0.00033 0.00008 -0.97918 D56 -3.07454 0.00000 -0.00018 0.00028 0.00010 -3.07444 D57 -1.06293 -0.00000 -0.00014 0.00023 0.00008 -1.06284 D58 3.12258 0.00000 -0.00019 0.00027 0.00008 3.12267 D59 1.02731 0.00000 -0.00012 0.00022 0.00010 1.02741 D60 -3.12971 0.00000 -0.00019 0.00028 0.00010 -3.12961 D61 1.05580 0.00000 -0.00023 0.00033 0.00010 1.05590 D62 -1.03947 0.00000 -0.00016 0.00028 0.00012 -1.03935 D63 1.78329 0.00001 -0.00014 0.00034 0.00020 1.78350 D64 -1.34993 0.00001 -0.00010 0.00051 0.00041 -1.34952 D65 -2.33007 -0.00000 -0.00023 0.00039 0.00016 -2.32992 D66 0.81988 0.00000 -0.00019 0.00056 0.00036 0.82025 D67 -0.24455 -0.00000 -0.00022 0.00036 0.00014 -0.24442 D68 2.90540 0.00000 -0.00018 0.00053 0.00034 2.90575 D69 0.00191 0.00000 -0.00011 0.00002 -0.00009 0.00182 D70 3.13070 -0.00000 -0.00010 -0.00002 -0.00012 3.13059 D71 -3.13273 0.00001 0.00014 0.00000 0.00015 -3.13258 D72 -0.00394 0.00000 0.00015 -0.00003 0.00012 -0.00382 D73 -3.13367 0.00000 0.00025 -0.00010 0.00015 -3.13351 D74 0.01469 0.00001 0.00023 -0.00004 0.00019 0.01488 D75 0.00110 -0.00000 0.00001 -0.00008 -0.00008 0.00103 D76 -3.13373 0.00000 -0.00002 -0.00002 -0.00004 -3.13377 D77 3.13309 -0.00000 -0.00017 0.00006 -0.00011 3.13299 D78 -0.00604 -0.00000 -0.00010 0.00003 -0.00007 -0.00610 D79 0.00408 -0.00000 -0.00017 0.00009 -0.00008 0.00400 D80 -3.13505 0.00000 -0.00010 0.00007 -0.00004 -3.13509 D81 0.00135 0.00000 -0.00013 0.00014 0.00000 0.00135 D82 -3.14067 -0.00000 0.00001 -0.00000 0.00001 -3.14066 D83 3.13602 -0.00000 -0.00011 0.00007 -0.00003 3.13599 D84 -0.00600 -0.00000 0.00004 -0.00006 -0.00002 -0.00602 D85 0.00521 -0.00000 -0.00003 -0.00020 -0.00023 0.00499 D86 3.13702 -0.00000 -0.00021 -0.00022 -0.00042 3.13660 D87 -3.13490 -0.00000 -0.00003 -0.00002 -0.00005 -3.13495 D88 -0.00309 -0.00000 -0.00021 -0.00004 -0.00024 -0.00334 D89 -3.10838 -0.00000 -0.00210 -0.00009 -0.00220 -3.11058 D90 0.03310 -0.00000 -0.00212 -0.00007 -0.00219 0.03091 D91 0.03168 -0.00001 -0.00210 -0.00028 -0.00238 0.02929 D92 -3.11003 -0.00001 -0.00212 -0.00026 -0.00238 -3.11241 D93 3.14079 0.00000 -0.00006 0.00007 0.00001 3.14080 D94 -0.00136 -0.00000 0.00004 -0.00004 -0.00000 -0.00136 D95 -0.00328 0.00000 -0.00013 0.00010 -0.00003 -0.00331 D96 3.13776 -0.00000 -0.00003 -0.00001 -0.00004 3.13772 D97 3.13981 -0.00000 0.00020 -0.00018 0.00002 3.13983 D98 -0.00123 -0.00000 0.00011 -0.00007 0.00004 -0.00119 D99 -0.00136 -0.00000 0.00006 -0.00005 0.00001 -0.00135 D100 3.14078 0.00000 -0.00003 0.00006 0.00003 3.14081 D101 -3.14149 -0.00000 -0.00010 -0.00001 -0.00012 3.14158 D102 0.00304 -0.00000 -0.00032 -0.00001 -0.00032 0.00271 D103 0.00022 -0.00000 -0.00008 -0.00004 -0.00012 0.00009 D104 -3.13844 -0.00000 -0.00030 -0.00003 -0.00033 -3.13877 D105 -3.14125 0.00000 0.00009 0.00001 0.00010 -3.14115 D106 0.00172 0.00000 0.00006 0.00003 0.00009 0.00180 D107 0.00023 0.00000 0.00007 0.00003 0.00011 0.00034 D108 -3.13999 0.00000 0.00004 0.00005 0.00009 -3.13989 D109 -0.00058 0.00000 0.00004 0.00001 0.00004 -0.00053 D110 -3.14067 0.00000 -0.00005 0.00002 -0.00003 -3.14071 D111 3.13812 0.00000 0.00025 0.00000 0.00025 3.13837 D112 -0.00198 0.00000 0.00016 0.00001 0.00017 -0.00181 D113 -0.00031 -0.00000 -0.00001 -0.00000 -0.00001 -0.00032 D114 -3.14157 -0.00000 -0.00002 -0.00001 -0.00003 3.14158 D115 3.13988 -0.00000 0.00002 -0.00002 -0.00000 3.13988 D116 -0.00138 -0.00000 0.00001 -0.00003 -0.00002 -0.00140 D117 0.00050 0.00000 0.00002 0.00003 0.00005 0.00055 D118 -3.14055 0.00000 -0.00002 0.00003 0.00001 -3.14054 D119 3.14060 0.00000 0.00011 0.00001 0.00013 3.14073 D120 -0.00044 0.00000 0.00007 0.00002 0.00009 -0.00036 D121 -0.00006 -0.00000 -0.00004 -0.00003 -0.00006 -0.00012 D122 3.14099 -0.00000 0.00001 -0.00003 -0.00002 3.14096 D123 3.14121 -0.00000 -0.00003 -0.00002 -0.00005 3.14117 D124 -0.00093 -0.00000 0.00002 -0.00002 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008291 0.000006 NO RMS Displacement 0.001257 0.000004 NO Predicted change in Energy=-8.052449D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748985 -1.470309 2.592814 2 9 0 -3.557109 -1.010057 1.734748 3 9 0 -6.954836 -0.994421 -1.494470 4 8 0 -0.810024 0.377345 -1.213838 5 7 0 -2.235798 1.998868 0.848990 6 7 0 1.595685 -1.030595 0.202237 7 7 0 -2.018982 2.782528 -0.242018 8 7 0 -3.912929 3.418551 0.836316 9 7 0 8.777523 0.622981 -1.726073 10 6 0 -1.520806 -0.152978 -0.117332 11 6 0 -0.845133 -1.510427 0.243801 12 6 0 -1.409660 0.830455 1.070327 13 6 0 -2.986756 -0.390366 -0.483478 14 6 0 -0.755689 -2.417115 -0.978850 15 6 0 0.511307 -1.320572 0.857657 16 6 0 -3.938774 -0.806584 0.446838 17 6 0 -3.443887 -0.188033 -1.787481 18 6 0 2.682166 -0.901711 1.038747 19 6 0 -5.273441 -1.015937 0.142437 20 6 0 -4.772650 -0.386814 -2.146973 21 6 0 -3.372376 2.384007 1.460512 22 6 0 2.406264 -1.102675 2.372384 23 6 0 -5.667028 -0.798394 -1.170300 24 6 0 3.989541 -0.576717 0.465496 25 6 0 -3.053537 3.614094 -0.192884 26 6 0 5.138302 -0.469366 1.265379 27 6 0 4.110864 -0.365004 -0.916685 28 6 0 6.367251 -0.161536 0.709365 29 6 0 5.335928 -0.056896 -1.483946 30 6 0 6.477632 0.047851 -0.674916 31 6 0 7.740724 0.363707 -1.252299 32 1 0 -1.489628 -1.977147 0.998046 33 1 0 -0.366430 1.146150 1.164325 34 1 0 -1.727280 0.377315 2.010531 35 1 0 -0.106775 -1.969010 -1.732481 36 1 0 -1.744399 -2.573588 -1.417887 37 1 0 -0.343798 -3.390428 -0.703227 38 1 0 -1.053712 1.317942 -1.280988 39 1 0 -2.720878 0.128833 -2.531641 40 1 0 -5.976973 -1.333869 0.901608 41 1 0 -5.116811 -0.227712 -3.162174 42 1 0 -3.749611 1.890146 2.345695 43 1 0 3.078448 -1.062917 3.217738 44 1 0 -3.179486 4.394763 -0.929815 45 1 0 5.072992 -0.630834 2.337209 46 1 0 3.223690 -0.446128 -1.535304 47 1 0 7.249196 -0.081703 1.336143 48 1 0 5.420295 0.105126 -2.553504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414811 0.000000 3 F 8.733912 4.687498 0.000000 4 O 4.509427 4.262104 6.302318 0.000000 5 N 4.897452 3.403537 6.059777 2.986206 0.000000 6 N 2.573929 5.375900 8.717312 3.126500 4.927088 7 N 5.812447 4.545013 6.340082 2.861979 1.360673 8 N 6.979948 4.532810 5.844663 4.804174 2.197369 9 N 9.353720 12.914614 15.816976 9.604362 11.393737 10 C 3.772559 2.882936 5.668617 1.410241 2.464839 11 C 2.839134 3.134982 6.373094 2.385294 3.823003 12 C 3.503031 2.905251 6.376311 2.404638 1.447993 13 C 4.958388 2.372730 4.139160 2.420944 2.836873 14 C 3.989645 4.146249 6.381172 2.804849 5.003261 15 C 1.757750 4.173454 7.834677 2.986625 4.308751 16 C 5.198156 1.358595 3.591740 3.734784 3.306420 17 C 6.197693 3.618652 3.614260 2.754262 3.632216 18 C 2.544724 6.278910 9.964818 4.348047 5.712769 19 C 6.517700 2.341215 2.346703 4.868554 4.337689 20 C 7.357172 4.115061 2.357304 4.142111 4.593788 21 C 5.755299 3.410132 5.742797 4.212421 1.346886 22 C 1.711817 5.998081 10.128893 5.039440 5.786970 23 C 7.468448 3.596646 1.342372 4.997474 4.865752 24 C 3.978089 7.664901 11.126335 5.173608 6.748003 25 C 6.933285 5.035090 6.176785 4.068445 2.088817 26 C 4.693621 8.724840 12.415170 6.499694 7.787355 27 C 4.984026 8.139042 11.098636 4.985430 6.998972 28 C 6.068376 10.013208 13.528806 7.449992 8.871262 29 C 6.297440 9.505505 12.326473 6.167191 8.185339 30 C 6.767590 10.374087 13.497748 7.314980 9.058290 31 C 8.187364 11.766508 14.760171 8.550845 10.325703 32 H 2.794916 2.398431 6.086616 3.301201 4.048169 33 H 3.182858 3.892948 7.420130 2.538405 2.078725 34 H 3.143987 2.312819 6.441586 3.352300 2.058446 35 H 4.437252 4.984584 6.921157 2.503783 5.190451 36 H 4.849733 3.958492 5.445025 3.102047 5.127139 37 H 3.967987 4.683509 7.076210 3.830693 5.918915 38 H 5.102000 4.558645 6.341598 0.973969 2.529385 39 H 6.391967 4.494267 4.501536 2.334465 3.893712 40 H 6.936663 2.579673 2.610102 5.839583 5.010618 41 H 8.310926 5.198517 2.597579 4.765556 5.417317 42 H 5.620595 2.970100 5.774172 4.857985 2.131567 43 H 2.445996 6.799461 11.084962 6.069056 6.574702 44 H 7.889288 6.037763 6.604196 4.672758 3.129698 45 H 4.412153 8.659413 12.628643 6.945232 7.908763 46 H 4.920820 7.549205 10.193365 4.129443 6.439632 47 H 6.764628 10.853431 14.512062 8.465468 9.722715 48 H 7.126551 10.011320 12.468939 6.378533 8.589469 6 7 8 9 10 6 N 0.000000 7 N 5.272864 0.000000 8 N 7.109275 2.270322 0.000000 9 N 7.617840 11.109931 13.244946 0.000000 10 C 3.253437 2.980088 4.403126 10.452068 0.000000 11 C 2.487882 4.476987 5.835861 10.051235 1.558723 12 C 3.639943 2.429839 3.608235 10.566058 1.545972 13 C 4.677485 3.325981 4.136122 11.873044 1.529518 14 C 2.974283 5.401400 6.878807 10.034074 2.540459 15 C 1.299823 4.944399 6.483333 8.876001 2.538377 16 C 5.544389 4.128178 4.243127 12.979576 2.567500 17 C 5.483264 3.639100 4.484613 12.248444 2.547326 18 C 1.377244 6.108582 7.886756 6.864568 4.422905 19 C 6.869403 5.016737 4.690112 14.269092 3.859333 20 C 6.818279 4.610452 4.911205 13.594264 3.840392 21 C 6.158278 2.211131 1.323669 12.683673 3.514854 22 C 2.317708 6.443035 7.920428 7.769696 4.745786 23 C 7.394916 5.195474 4.988586 14.524952 4.326253 24 C 2.450685 6.920076 8.862770 5.400650 5.557262 25 C 6.583657 1.328240 1.355006 12.299244 4.067654 26 C 3.741041 8.004610 9.860262 4.835901 6.808503 27 C 2.832159 6.923666 9.042652 4.838277 5.692067 28 C 4.876504 8.938767 10.886471 3.515144 7.931264 29 C 4.216719 7.981192 10.149074 3.516452 6.992257 30 C 5.076007 8.936348 11.027656 2.593299 8.020364 31 C 6.466936 10.105604 12.227102 1.169032 9.345109 32 H 3.323918 4.946967 5.917102 10.935990 2.138371 33 H 3.084434 2.717805 4.224813 9.604165 2.159390 34 H 4.036612 3.308190 3.924915 11.152284 2.202645 35 H 2.742649 5.334335 7.078936 9.254685 2.811789 36 H 4.020172 5.490542 6.759414 11.001084 2.756953 37 H 3.185949 6.412827 7.840350 10.017592 3.494239 38 H 3.838605 2.038680 4.131665 9.865812 1.932842 39 H 5.239378 3.574511 4.856579 11.537172 2.710808 40 H 7.610929 5.823942 5.181702 15.113871 4.721246 41 H 7.551257 5.213962 5.543689 13.994233 4.712525 42 H 6.457348 3.238469 2.154280 13.233068 3.899799 43 H 3.360488 7.262311 8.639102 7.730652 5.753592 44 H 7.315621 2.102174 2.147125 12.563058 4.908493 45 H 4.099949 8.282485 9.969804 5.639669 7.052042 46 H 2.451744 6.291456 8.455274 5.659014 4.960527 47 H 5.843657 9.828201 11.708742 3.494214 8.889916 48 H 4.848877 8.237372 10.467986 3.496254 7.360736 11 12 13 14 15 11 C 0.000000 12 C 2.545892 0.000000 13 C 2.523890 2.528231 0.000000 14 C 1.524781 3.895319 3.054630 0.000000 15 C 1.500930 2.891757 3.860100 2.486049 0.000000 16 C 3.179188 3.076533 1.394656 3.841670 4.498463 17 C 3.553640 3.652735 1.396543 3.584565 4.891110 18 C 3.666648 4.443471 5.891971 4.264503 2.218303 19 C 4.456985 4.381661 2.451946 4.861139 5.836750 20 C 4.733254 4.810662 2.440623 4.650011 6.149788 21 C 4.799371 2.533381 3.409537 5.987345 5.400956 22 C 3.907519 4.471422 6.143939 4.791290 2.435721 23 C 5.075170 5.079247 2.796796 5.174763 6.523580 24 C 4.928999 5.612247 7.043011 5.290596 3.578439 25 C 5.597184 3.470833 4.015546 6.501795 6.177595 26 C 6.158646 6.678576 8.311517 6.600713 4.722274 27 C 5.217339 5.987781 7.110873 5.281889 4.125314 28 C 7.352193 7.848228 9.432534 7.659894 5.971386 29 C 6.580530 7.267369 8.389231 6.552369 5.509714 30 C 7.542888 8.115893 9.476462 7.647834 6.310182 31 C 8.914462 9.452088 10.781398 8.944092 7.717071 32 H 1.096397 2.809670 2.637078 2.154149 2.110577 33 H 2.852004 1.093996 3.455755 4.176311 2.636131 34 H 2.731866 1.090963 2.897533 4.205856 3.036974 35 H 2.158972 4.170162 3.513746 1.090801 2.740677 36 H 2.167994 4.229748 2.680117 1.093062 3.440400 37 H 2.163932 4.700789 4.004234 1.092228 2.729811 38 H 3.219963 2.427556 2.700185 3.759090 3.739631 39 H 3.729433 3.896889 2.129608 3.571412 4.902564 40 H 5.176839 5.056987 3.427835 5.654321 6.488442 41 H 5.611885 5.725099 3.426222 5.346005 7.002077 42 H 4.941443 2.867905 3.713073 6.210368 5.538808 43 H 4.943587 5.323471 7.137088 5.843441 3.496653 44 H 6.457387 4.453891 4.809764 7.230413 7.034349 45 H 6.338789 6.764993 8.542461 6.939782 4.844976 46 H 4.566538 5.466892 6.299134 4.475476 3.721282 47 H 8.291720 8.710825 10.401010 8.653988 6.867525 48 H 7.049150 7.765729 8.672314 6.854488 6.145470 16 17 18 19 20 16 C 0.000000 17 C 2.370591 0.000000 18 C 6.648026 6.784205 0.000000 19 C 1.384856 2.785189 8.006754 0.000000 20 C 2.756703 1.390812 8.123312 2.426517 0.000000 21 C 3.395322 4.143665 6.901543 4.112297 4.759429 22 C 6.637386 7.236388 1.376625 7.997378 8.513157 23 C 2.366869 2.386589 8.637106 1.387629 1.386795 24 C 7.931668 7.777071 1.464058 9.279015 9.145329 25 C 4.553601 4.141411 7.403223 5.145639 4.772953 26 C 9.120144 9.113346 2.504174 10.486379 10.482267 27 C 8.176237 7.606831 2.480513 9.466290 8.968327 28 C 10.329529 10.123902 3.773090 11.685767 11.502470 29 C 9.503160 8.786039 3.757678 10.776066 10.135669 30 C 10.511418 9.986491 4.271285 11.827402 11.354502 31 C 11.860326 11.210994 5.695541 13.161201 12.567746 32 H 2.769903 3.844376 4.308373 3.996653 4.816486 33 H 4.133956 4.468103 3.674703 5.458721 5.720965 34 H 2.955919 4.206097 4.692919 4.243370 5.209895 35 H 4.559044 3.783018 4.073944 5.578361 4.944242 36 H 3.378578 2.952243 5.331482 4.161133 3.805765 37 H 4.574140 4.587102 4.287732 5.536673 5.542637 38 H 3.977760 2.870093 4.925933 5.027847 4.181701 39 H 3.351062 1.084860 6.557635 3.869984 2.150263 40 H 2.153857 3.867901 8.671000 1.082764 3.411913 41 H 3.840291 2.165647 8.884033 3.400924 1.083694 42 H 3.303603 4.636318 7.132344 3.952433 5.139574 43 H 7.548841 8.267920 2.220592 8.900210 9.532941 44 H 5.433756 4.669852 8.141673 5.900004 5.184894 45 H 9.209578 9.473457 2.734123 10.583668 10.821465 46 H 7.440411 6.677335 2.669558 8.679905 8.019920 47 H 11.246643 11.140483 4.649583 12.614047 12.519982 48 H 9.870433 8.902048 4.627671 11.085165 10.212903 21 22 23 24 25 21 C 0.000000 22 C 6.810369 0.000000 23 C 4.723799 8.821635 0.000000 24 C 7.997109 2.533697 9.796647 0.000000 25 C 2.085303 7.657541 5.220702 8.222002 0.000000 26 C 8.978388 3.015058 11.081334 1.403919 9.268625 27 C 8.319075 3.777274 9.790777 1.403555 8.227136 28 C 10.094768 4.397817 12.196828 2.425975 10.189244 29 C 9.511172 4.954580 11.032372 2.425550 9.248035 30 C 10.346030 5.213999 12.184183 2.807352 10.187917 31 C 11.616451 6.614005 13.458270 4.231618 11.322697 32 H 4.772659 4.222733 4.851995 5.680326 5.926728 33 H 3.264310 3.768879 6.109670 4.736150 3.892725 34 H 2.652484 4.405393 5.198230 5.998279 4.134094 35 H 6.309366 4.890380 5.709887 4.852771 6.498063 36 H 5.959298 5.810141 4.312730 6.357098 6.442196 37 H 6.870091 4.717630 5.939157 5.297236 7.527714 38 H 3.745466 5.583721 5.076792 5.663421 3.233510 39 H 4.631149 7.200948 3.375322 7.383113 4.210403 40 H 4.573718 8.514416 2.162314 10.004742 5.850362 41 H 5.588681 9.380487 2.143823 9.808539 5.275724 42 H 1.081552 6.844887 4.823584 8.337568 3.146569 43 H 7.522118 1.080757 9.788167 2.939612 8.432557 44 H 3.129538 8.504524 5.763209 8.835013 1.080914 45 H 9.010111 2.708378 11.299502 2.163355 9.511113 46 H 7.777703 4.045894 8.905178 2.146341 7.595465 47 H 10.904723 5.056695 13.176674 3.410046 11.051839 48 H 9.930593 5.899791 11.209743 3.409740 9.470545 26 27 28 29 30 26 C 0.000000 27 C 2.414110 0.000000 28 C 1.383556 2.788678 0.000000 29 C 2.787109 1.384737 2.425941 0.000000 30 C 2.413724 2.414642 1.404372 1.403207 0.000000 31 C 3.715550 3.717464 2.451618 2.452267 1.424267 32 H 6.802523 6.134387 8.069097 7.512380 8.389079 33 H 5.737786 5.163367 6.874555 6.401371 7.171490 34 H 6.957610 6.572941 8.216133 7.892326 8.639488 35 H 6.224703 4.585503 7.151405 5.774163 6.967108 36 H 7.681096 6.277989 8.725942 7.514594 8.661740 37 H 6.516244 5.389134 7.580194 6.631835 7.639010 38 H 6.929610 5.444067 7.824389 6.539027 7.661697 39 H 8.748824 7.037375 9.653110 8.126763 9.384379 40 H 11.154776 10.296083 12.401258 11.631992 12.629796 41 H 11.172688 9.497949 12.119277 10.587982 11.861429 42 H 9.259016 8.804311 10.451693 10.050082 10.821952 43 H 2.899484 4.318151 4.233279 5.311697 5.285926 44 H 9.882521 8.706593 10.704530 9.624791 10.593420 45 H 1.085890 3.403555 2.131953 3.872953 3.392127 46 H 3.392654 1.084595 3.873178 2.148415 3.401826 47 H 2.147362 3.873580 1.084919 3.407948 2.157882 48 H 3.872135 2.148210 3.407954 1.085046 2.156464 31 32 33 34 35 31 C 0.000000 32 H 9.784838 0.000000 33 H 8.495778 3.323282 0.000000 34 H 10.014457 2.573926 1.777381 0.000000 35 H 8.200938 3.060740 4.261822 4.705467 0.000000 36 H 9.930895 2.501477 4.733188 4.523513 1.773780 37 H 8.930538 2.490908 4.905997 4.845038 1.770868 38 H 8.846101 4.030091 2.545864 3.488921 3.450303 39 H 10.542153 4.290667 4.498725 4.656212 3.445742 40 H 13.989149 4.534244 6.139845 4.713571 6.465373 41 H 13.012056 5.790027 6.570556 6.213843 5.493323 42 H 12.136860 4.677567 3.659928 2.547708 6.692896 43 H 6.614628 5.160442 4.578610 5.160101 5.955780 44 H 11.644930 6.868297 4.780397 5.185983 7.112203 45 H 4.581536 6.831830 5.841288 6.882354 6.721836 46 H 4.597773 5.565721 4.765744 6.145170 3.667431 47 H 2.672082 8.948411 7.715887 9.013469 8.190768 48 H 2.672899 8.043407 6.956449 8.484830 5.960253 36 37 38 39 40 36 H 0.000000 37 H 1.771906 0.000000 38 H 3.954718 4.796513 0.000000 39 H 3.081727 4.623723 2.399491 0.000000 40 H 4.983136 6.207865 6.002860 4.952661 0.000000 41 H 4.463052 6.231440 4.736737 2.503036 4.298579 42 H 6.173358 6.984265 4.555010 5.286674 4.176219 43 H 6.857915 5.701144 6.556049 8.252746 9.350856 44 H 7.131312 8.288647 3.756203 4.579773 6.633044 45 H 8.021961 6.797149 7.377370 9.221020 11.164987 46 H 5.405717 4.699811 4.633874 6.054846 9.559227 47 H 9.730309 8.529961 8.817407 10.696095 13.292414 48 H 7.732914 6.990507 6.708427 8.141237 11.996092 41 42 43 44 45 41 H 0.000000 42 H 6.057325 0.000000 43 H 10.419362 7.490222 0.000000 44 H 5.486705 4.162585 9.281714 0.000000 45 H 11.586104 9.175715 2.222664 10.199680 0.000000 46 H 8.500492 8.315483 4.795095 8.049939 4.295392 47 H 13.159570 11.219676 4.679564 11.572844 2.457547 48 H 10.559917 10.548726 6.336861 9.746466 4.957957 46 47 48 46 H 0.000000 47 H 4.958095 0.000000 48 H 2.483080 4.302225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933974 0.0607910 0.0595320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3694292945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000006 -0.000057 0.000013 Rot= 1.000000 -0.000051 -0.000004 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3598 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2262 2047. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141106 A.U. after 7 cycles NFock= 7 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 -0.000006732 -0.000020739 -0.000007840 2 9 -0.000004414 -0.000001008 -0.000005428 3 9 -0.000021433 0.000000535 -0.000009661 4 8 -0.000018796 -0.000003044 -0.000010177 5 7 -0.000044187 0.000009465 0.000017020 6 7 -0.000004320 -0.000000340 0.000019697 7 7 -0.000009922 -0.000002867 -0.000004568 8 7 -0.000005407 0.000000588 0.000002329 9 7 -0.000007864 -0.000015048 0.000019952 10 6 0.000028822 -0.000002006 -0.000004424 11 6 0.000009702 0.000025110 0.000012690 12 6 0.000014798 0.000004758 -0.000013258 13 6 -0.000011667 -0.000003763 -0.000014651 14 6 0.000004839 0.000001995 -0.000001943 15 6 0.000006781 0.000008379 -0.000027116 16 6 0.000014517 -0.000001737 0.000005976 17 6 0.000015477 0.000004270 0.000024608 18 6 0.000008317 -0.000000478 -0.000002649 19 6 -0.000020325 0.000003189 -0.000021474 20 6 -0.000016847 -0.000003927 -0.000005607 21 6 0.000050235 -0.000003563 -0.000002513 22 6 -0.000011000 0.000000851 0.000002582 23 6 0.000034110 0.000007104 0.000007497 24 6 0.000001355 -0.000004083 -0.000006904 25 6 0.000014317 -0.000002610 0.000008794 26 6 -0.000003510 0.000003723 -0.000013960 27 6 -0.000004117 -0.000002092 0.000021150 28 6 -0.000019327 -0.000005386 -0.000013450 29 6 0.000011351 0.000001384 0.000012706 30 6 0.000002408 -0.000012697 0.000020524 31 6 0.000017828 0.000038651 -0.000030250 32 1 -0.000001858 -0.000011513 0.000003902 33 1 -0.000002459 0.000001889 0.000012898 34 1 -0.000009459 -0.000013799 -0.000001520 35 1 -0.000003653 0.000002025 -0.000000272 36 1 -0.000006120 0.000004539 -0.000009394 37 1 -0.000001819 -0.000004595 -0.000007099 38 1 0.000008898 0.000003559 0.000007311 39 1 0.000000667 0.000003215 -0.000002292 40 1 0.000004228 -0.000002195 -0.000003233 41 1 0.000002181 0.000006747 0.000000813 42 1 -0.000014035 -0.000016481 0.000001075 43 1 0.000002187 -0.000004285 -0.000001626 44 1 -0.000002838 0.000005601 0.000006173 45 1 -0.000002909 -0.000004828 0.000010877 46 1 -0.000003850 0.000003091 -0.000001647 47 1 0.000002813 -0.000002221 0.000002734 48 1 0.000003036 0.000004636 0.000001649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050235 RMS 0.000012382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034413 RMS 0.000006512 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -8.59D-08 DEPred=-8.05D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.23D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00074 0.00364 0.00469 0.00564 0.00786 Eigenvalues --- 0.00979 0.01101 0.01277 0.01494 0.01514 Eigenvalues --- 0.01694 0.01792 0.01803 0.01967 0.02031 Eigenvalues --- 0.02042 0.02117 0.02123 0.02134 0.02162 Eigenvalues --- 0.02166 0.02171 0.02172 0.02206 0.02212 Eigenvalues --- 0.02223 0.02234 0.02243 0.02259 0.02268 Eigenvalues --- 0.02273 0.02352 0.02452 0.02547 0.02749 Eigenvalues --- 0.02898 0.03850 0.03987 0.04893 0.04965 Eigenvalues --- 0.05430 0.05640 0.05701 0.05863 0.06255 Eigenvalues --- 0.06582 0.07030 0.08045 0.09341 0.12519 Eigenvalues --- 0.14656 0.15936 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16032 0.16097 0.16149 0.16279 0.17013 Eigenvalues --- 0.17282 0.19063 0.20217 0.21959 0.22199 Eigenvalues --- 0.22575 0.23049 0.23433 0.23598 0.23910 Eigenvalues --- 0.24215 0.24525 0.24669 0.24961 0.25000 Eigenvalues --- 0.25056 0.25311 0.25690 0.25888 0.27434 Eigenvalues --- 0.28034 0.28322 0.29350 0.29750 0.30312 Eigenvalues --- 0.31911 0.32730 0.33288 0.33666 0.34319 Eigenvalues --- 0.34422 0.34520 0.34623 0.34862 0.35327 Eigenvalues --- 0.35342 0.35375 0.35456 0.35484 0.35570 Eigenvalues --- 0.35672 0.35840 0.35915 0.36028 0.36515 Eigenvalues --- 0.36582 0.39801 0.41426 0.42053 0.42225 Eigenvalues --- 0.42938 0.43366 0.44877 0.45222 0.45944 Eigenvalues --- 0.46707 0.46904 0.47035 0.47477 0.47611 Eigenvalues --- 0.47988 0.48357 0.48582 0.51101 0.51840 Eigenvalues --- 0.52761 0.53039 0.55228 0.56298 0.60219 Eigenvalues --- 0.61652 0.65930 1.23122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.25163916D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42747 0.04280 -0.31889 -0.50467 0.35329 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00118847 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00012 -0.00004 0.00008 3.32175 R2 3.23487 0.00000 -0.00007 0.00004 -0.00003 3.23483 R3 2.56737 -0.00000 0.00001 0.00000 0.00001 2.56738 R4 2.53672 0.00002 -0.00000 0.00001 0.00001 2.53673 R5 2.66497 -0.00000 -0.00006 0.00000 -0.00006 2.66491 R6 1.84054 -0.00000 0.00000 -0.00000 0.00000 1.84054 R7 2.57130 0.00000 0.00001 0.00000 0.00001 2.57131 R8 2.73631 0.00000 0.00002 -0.00000 0.00001 2.73632 R9 2.54525 -0.00003 0.00004 -0.00005 -0.00001 2.54524 R10 2.45631 -0.00001 0.00001 -0.00003 -0.00002 2.45629 R11 2.60261 -0.00000 0.00004 -0.00002 0.00003 2.60264 R12 2.51001 -0.00001 -0.00003 0.00000 -0.00003 2.50998 R13 2.50137 0.00001 0.00000 -0.00001 -0.00001 2.50136 R14 2.56059 -0.00000 0.00003 -0.00001 0.00002 2.56061 R15 2.20915 -0.00002 0.00002 -0.00002 -0.00000 2.20915 R16 2.94556 -0.00001 0.00008 -0.00005 0.00003 2.94559 R17 2.92146 -0.00001 -0.00003 0.00003 -0.00000 2.92146 R18 2.89037 0.00001 -0.00004 0.00005 0.00002 2.89039 R19 2.88142 0.00000 -0.00002 0.00002 0.00000 2.88142 R20 2.83635 -0.00001 -0.00002 -0.00002 -0.00004 2.83631 R21 2.07189 0.00001 -0.00007 0.00005 -0.00002 2.07187 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06736 R23 2.06162 0.00001 -0.00000 0.00000 0.00000 2.06162 R24 2.63552 0.00000 -0.00000 0.00001 0.00000 2.63552 R25 2.63908 -0.00002 0.00004 -0.00004 0.00000 2.63909 R26 2.06132 -0.00001 0.00000 -0.00001 -0.00000 2.06131 R27 2.06559 0.00001 0.00000 0.00001 0.00001 2.06560 R28 2.06401 0.00000 0.00000 0.00001 0.00001 2.06402 R29 2.61700 0.00001 0.00001 0.00001 0.00002 2.61702 R30 2.62825 0.00001 -0.00003 0.00002 -0.00001 2.62825 R31 2.05009 0.00000 -0.00001 0.00000 -0.00000 2.05009 R32 2.60144 0.00000 -0.00000 0.00000 -0.00000 2.60144 R33 2.76667 -0.00000 -0.00002 0.00001 -0.00001 2.76666 R34 2.62224 -0.00001 -0.00001 -0.00001 -0.00002 2.62222 R35 2.04613 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R36 2.62066 -0.00001 0.00003 -0.00002 0.00001 2.62067 R37 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R38 2.04384 0.00001 -0.00002 0.00002 0.00001 2.04384 R39 2.04234 0.00000 -0.00001 0.00001 -0.00000 2.04234 R40 2.65302 -0.00001 0.00002 -0.00002 -0.00000 2.65302 R41 2.65233 -0.00002 -0.00000 -0.00001 -0.00001 2.65233 R42 2.04263 0.00000 -0.00001 0.00001 -0.00000 2.04263 R43 2.61454 0.00000 0.00002 -0.00002 0.00001 2.61455 R44 2.05203 0.00001 -0.00003 0.00003 0.00000 2.05204 R45 2.61677 0.00001 0.00000 0.00000 0.00001 2.61678 R46 2.04959 0.00000 -0.00000 0.00001 0.00001 2.04959 R47 2.65388 -0.00001 -0.00000 -0.00001 -0.00001 2.65387 R48 2.05020 0.00000 -0.00002 0.00002 -0.00000 2.05020 R49 2.65168 -0.00001 0.00002 -0.00002 -0.00000 2.65168 R50 2.05044 0.00000 -0.00002 0.00001 -0.00001 2.05043 R51 2.69148 0.00002 -0.00003 0.00004 0.00001 2.69149 A1 1.55630 -0.00000 -0.00002 0.00000 -0.00001 1.55628 A2 1.86572 0.00000 0.00009 -0.00004 0.00005 1.86577 A3 2.09023 -0.00000 -0.00006 0.00003 -0.00004 2.09019 A4 1.91115 0.00001 -0.00003 0.00003 0.00000 1.91115 A5 2.26893 -0.00001 0.00008 -0.00004 0.00004 2.26897 A6 1.95275 0.00001 -0.00001 0.00003 0.00002 1.95277 A7 1.77910 -0.00000 0.00003 -0.00003 -0.00000 1.77910 A8 1.78438 -0.00000 -0.00001 0.00000 -0.00001 1.78437 A9 1.86414 -0.00000 -0.00003 0.00001 -0.00002 1.86412 A10 1.89850 0.00001 0.00004 0.00008 0.00012 1.89862 A11 1.93403 -0.00000 0.00002 -0.00004 -0.00002 1.93402 A12 1.92286 -0.00000 0.00002 -0.00005 -0.00002 1.92283 A13 1.91321 0.00000 0.00007 -0.00004 0.00002 1.91323 A14 1.93001 -0.00001 -0.00012 0.00004 -0.00008 1.92993 A15 1.93639 -0.00001 -0.00005 -0.00001 -0.00007 1.93632 A16 1.95665 0.00000 0.00002 -0.00001 0.00000 1.95665 A17 1.84969 0.00001 0.00005 0.00000 0.00006 1.84974 A18 1.92853 0.00001 0.00002 0.00005 0.00007 1.92859 A19 1.91025 -0.00000 -0.00002 -0.00001 -0.00004 1.91022 A20 1.87941 -0.00001 -0.00001 -0.00001 -0.00002 1.87938 A21 1.93355 0.00001 -0.00003 0.00008 0.00006 1.93361 A22 1.90112 -0.00001 -0.00005 0.00002 -0.00003 1.90109 A23 1.87632 0.00000 0.00005 -0.00007 -0.00002 1.87630 A24 1.89456 0.00001 0.00005 0.00008 0.00013 1.89469 A25 1.95726 -0.00001 -0.00006 -0.00010 -0.00015 1.95711 A26 1.90016 0.00000 0.00003 -0.00003 0.00000 1.90016 A27 2.14228 0.00001 -0.00001 0.00006 0.00005 2.14233 A28 2.11153 -0.00000 0.00003 -0.00005 -0.00002 2.11151 A29 2.02935 -0.00000 -0.00002 -0.00001 -0.00002 2.02933 A30 1.92263 -0.00000 0.00006 -0.00004 0.00002 1.92265 A31 1.93278 -0.00000 -0.00001 -0.00001 -0.00002 1.93276 A32 1.92801 0.00001 -0.00002 0.00005 0.00002 1.92804 A33 1.89590 -0.00000 -0.00001 -0.00001 -0.00003 1.89587 A34 1.89239 0.00000 -0.00001 0.00002 0.00001 1.89240 A35 1.89115 -0.00000 -0.00001 -0.00000 -0.00001 1.89114 A36 1.98663 0.00000 -0.00001 -0.00001 -0.00002 1.98662 A37 2.11198 -0.00002 -0.00008 -0.00002 -0.00010 2.11188 A38 2.18454 0.00002 0.00009 0.00003 0.00012 2.18466 A39 2.07748 0.00000 0.00000 0.00003 0.00003 2.07751 A40 2.04483 -0.00000 -0.00003 -0.00001 -0.00004 2.04478 A41 2.16081 -0.00000 0.00003 -0.00002 0.00001 2.16082 A42 2.13337 0.00000 -0.00001 0.00002 0.00001 2.13339 A43 2.05405 -0.00000 0.00004 -0.00004 0.00000 2.05405 A44 2.09574 -0.00000 -0.00003 0.00002 -0.00002 2.09573 A45 2.00055 -0.00000 -0.00001 -0.00001 -0.00002 2.00053 A46 2.07992 -0.00001 0.00003 -0.00002 0.00001 2.07992 A47 2.20272 0.00001 -0.00002 0.00003 0.00001 2.20273 A48 2.04610 0.00000 -0.00002 0.00002 0.00000 2.04610 A49 2.11353 -0.00001 0.00001 -0.00003 -0.00001 2.11352 A50 2.12356 0.00000 0.00000 0.00001 0.00001 2.12357 A51 2.06750 -0.00000 0.00002 -0.00001 0.00001 2.06751 A52 2.12300 0.00000 0.00000 0.00001 0.00001 2.12301 A53 2.09268 0.00000 -0.00002 0.00001 -0.00002 2.09266 A54 1.93264 0.00000 0.00001 -0.00001 0.00000 1.93264 A55 2.13572 0.00000 0.00002 0.00000 0.00002 2.13574 A56 2.21479 -0.00000 -0.00003 0.00001 -0.00002 2.21477 A57 1.92851 -0.00000 0.00005 -0.00002 0.00003 1.92854 A58 2.10519 0.00000 -0.00007 0.00004 -0.00003 2.10516 A59 2.24944 -0.00000 0.00002 -0.00003 -0.00001 2.24943 A60 2.06880 0.00000 0.00002 -0.00000 0.00002 2.06882 A61 2.08516 -0.00000 -0.00002 0.00001 -0.00001 2.08514 A62 2.12923 0.00000 -0.00000 -0.00000 -0.00001 2.12922 A63 2.12301 0.00001 0.00000 0.00000 0.00001 2.12301 A64 2.09008 -0.00000 0.00001 0.00000 0.00001 2.09009 A65 2.07010 -0.00000 -0.00001 -0.00001 -0.00002 2.07008 A66 2.01723 -0.00000 -0.00000 0.00001 0.00000 2.01723 A67 2.11496 0.00001 -0.00001 0.00001 0.00000 2.11496 A68 2.15096 -0.00000 0.00002 -0.00002 -0.00001 2.15096 A69 2.11164 0.00000 0.00001 -0.00000 0.00000 2.11165 A70 2.09646 -0.00000 0.00003 -0.00001 0.00001 2.09648 A71 2.07508 0.00000 -0.00003 0.00001 -0.00002 2.07506 A72 2.10999 0.00000 0.00003 -0.00001 0.00002 2.11001 A73 2.07110 -0.00000 0.00001 -0.00001 0.00001 2.07111 A74 2.10209 -0.00000 -0.00004 0.00002 -0.00003 2.10206 A75 2.09337 0.00001 -0.00002 0.00003 0.00001 2.09338 A76 2.10166 -0.00000 -0.00001 -0.00000 -0.00002 2.10164 A77 2.08816 -0.00001 0.00003 -0.00003 0.00000 2.08816 A78 2.09467 0.00001 -0.00004 0.00003 -0.00001 2.09467 A79 2.10113 -0.00000 0.00002 -0.00001 0.00001 2.10114 A80 2.08739 -0.00000 0.00002 -0.00002 -0.00000 2.08738 A81 2.08659 -0.00001 0.00004 -0.00005 -0.00001 2.08658 A82 2.09712 0.00001 -0.00002 0.00003 0.00001 2.09713 A83 2.09947 -0.00000 -0.00001 0.00001 -0.00000 2.09947 A84 3.14147 -0.00002 0.00013 -0.00050 -0.00037 3.14109 A85 3.14156 0.00003 -0.00003 0.00074 0.00070 3.14227 D1 0.00749 0.00001 0.00010 -0.00010 0.00000 0.00749 D2 -3.12644 0.00000 0.00010 -0.00002 0.00009 -3.12636 D3 -0.00669 -0.00001 -0.00006 0.00007 0.00001 -0.00668 D4 -3.13925 -0.00000 0.00023 0.00007 0.00030 -3.13895 D5 -2.86611 0.00001 0.00080 -0.00004 0.00076 -2.86535 D6 -0.79106 0.00001 0.00083 -0.00005 0.00079 -0.79027 D7 1.33414 0.00000 0.00073 0.00003 0.00076 1.33489 D8 3.00363 0.00000 0.00002 -0.00004 -0.00002 3.00361 D9 0.01705 0.00000 0.00010 -0.00016 -0.00007 0.01698 D10 -1.03507 -0.00001 -0.00002 -0.00033 -0.00035 -1.03542 D11 1.04766 0.00000 -0.00000 -0.00017 -0.00017 1.04749 D12 3.10398 0.00000 0.00004 -0.00022 -0.00019 3.10379 D13 1.91538 -0.00001 -0.00013 -0.00017 -0.00030 1.91508 D14 -2.28507 0.00001 -0.00011 -0.00000 -0.00011 -2.28519 D15 -0.22876 0.00000 -0.00007 -0.00006 -0.00013 -0.22889 D16 -0.02404 -0.00000 -0.00010 0.00020 0.00009 -0.02395 D17 3.12647 -0.00001 0.00038 -0.00030 0.00007 3.12654 D18 -2.98977 -0.00000 0.00000 0.00005 0.00005 -2.98972 D19 0.16074 -0.00001 0.00048 -0.00045 0.00003 0.16077 D20 -0.00600 -0.00000 -0.00012 0.00010 -0.00002 -0.00601 D21 3.12756 -0.00000 -0.00012 0.00002 -0.00010 3.12746 D22 0.00067 -0.00000 0.00008 -0.00005 0.00002 0.00069 D23 3.14073 -0.00000 0.00002 -0.00011 -0.00009 3.14064 D24 -0.00529 -0.00001 -0.00007 0.00009 0.00002 -0.00527 D25 3.12729 -0.00000 0.00000 0.00004 0.00004 3.12733 D26 0.01914 -0.00000 0.00006 -0.00013 -0.00008 0.01906 D27 -3.13188 0.00001 -0.00045 0.00040 -0.00005 -3.13193 D28 -0.00842 0.00000 0.00001 0.00003 0.00003 -0.00839 D29 -3.14079 -0.00000 -0.00006 0.00008 0.00001 -3.14078 D30 -0.93235 -0.00000 0.00011 0.00010 0.00021 -0.93214 D31 1.23305 0.00001 0.00011 0.00014 0.00025 1.23330 D32 -3.00435 0.00001 0.00014 0.00012 0.00026 -3.00409 D33 -2.99149 -0.00001 0.00006 0.00003 0.00009 -2.99140 D34 -0.82610 -0.00000 0.00006 0.00007 0.00013 -0.82597 D35 1.21969 -0.00001 0.00009 0.00005 0.00014 1.21983 D36 1.16402 -0.00000 0.00016 0.00003 0.00019 1.16421 D37 -2.95378 0.00001 0.00016 0.00007 0.00023 -2.95355 D38 -0.90799 0.00000 0.00019 0.00005 0.00024 -0.90775 D39 1.28570 0.00000 -0.00016 -0.00003 -0.00019 1.28551 D40 -0.80097 -0.00000 -0.00011 -0.00017 -0.00028 -0.80125 D41 -2.90101 -0.00000 -0.00015 -0.00013 -0.00028 -2.90129 D42 -2.95964 0.00000 -0.00016 -0.00000 -0.00016 -2.95980 D43 1.23687 -0.00000 -0.00011 -0.00014 -0.00025 1.23663 D44 -0.86317 0.00000 -0.00015 -0.00010 -0.00025 -0.86341 D45 -0.84194 0.00000 -0.00014 -0.00006 -0.00020 -0.84215 D46 -2.92862 -0.00000 -0.00010 -0.00019 -0.00029 -2.92891 D47 1.25453 -0.00000 -0.00013 -0.00016 -0.00029 1.25424 D48 -3.04777 0.00000 -0.00012 0.00006 -0.00006 -3.04782 D49 0.08631 -0.00000 -0.00034 0.00005 -0.00029 0.08602 D50 1.18224 0.00000 -0.00013 0.00010 -0.00004 1.18220 D51 -1.96687 -0.00000 -0.00036 0.00009 -0.00027 -1.96714 D52 -0.94115 0.00001 -0.00013 0.00016 0.00003 -0.94112 D53 2.19292 0.00000 -0.00035 0.00015 -0.00020 2.19272 D54 1.11849 -0.00000 0.00001 0.00015 0.00016 1.11865 D55 -0.97918 0.00000 -0.00001 0.00019 0.00019 -0.97900 D56 -3.07444 0.00000 0.00003 0.00017 0.00020 -3.07424 D57 -1.06284 -0.00000 0.00001 0.00014 0.00015 -1.06269 D58 3.12267 0.00000 -0.00000 0.00019 0.00018 3.12285 D59 1.02741 0.00000 0.00003 0.00017 0.00020 1.02761 D60 -3.12961 -0.00000 0.00003 0.00014 0.00017 -3.12945 D61 1.05590 0.00000 0.00001 0.00018 0.00019 1.05609 D62 -1.03935 0.00000 0.00004 0.00016 0.00021 -1.03915 D63 1.78350 0.00001 0.00021 0.00018 0.00039 1.78389 D64 -1.34952 0.00001 0.00021 0.00027 0.00048 -1.34904 D65 -2.32992 0.00000 0.00017 0.00019 0.00035 -2.32956 D66 0.82025 0.00000 0.00017 0.00028 0.00045 0.82069 D67 -0.24442 0.00000 0.00014 0.00019 0.00033 -0.24408 D68 2.90575 0.00000 0.00014 0.00028 0.00043 2.90617 D69 0.00182 -0.00000 -0.00010 0.00002 -0.00008 0.00174 D70 3.13059 -0.00000 -0.00008 -0.00009 -0.00017 3.13042 D71 -3.13258 0.00000 0.00012 0.00003 0.00014 -3.13244 D72 -0.00382 -0.00000 0.00014 -0.00009 0.00005 -0.00377 D73 -3.13351 0.00000 0.00015 0.00001 0.00016 -3.13335 D74 0.01488 0.00000 0.00018 -0.00001 0.00017 0.01504 D75 0.00103 -0.00000 -0.00006 0.00000 -0.00006 0.00097 D76 -3.13377 0.00000 -0.00003 -0.00002 -0.00005 -3.13382 D77 3.13299 -0.00000 -0.00009 -0.00002 -0.00011 3.13287 D78 -0.00610 -0.00000 -0.00004 -0.00004 -0.00009 -0.00619 D79 0.00400 0.00000 -0.00011 0.00009 -0.00003 0.00397 D80 -3.13509 0.00000 -0.00007 0.00007 0.00000 -3.13509 D81 0.00135 0.00000 -0.00003 0.00007 0.00004 0.00139 D82 -3.14066 -0.00000 0.00002 -0.00003 -0.00001 -3.14067 D83 3.13599 0.00000 -0.00007 0.00009 0.00003 3.13602 D84 -0.00602 -0.00000 -0.00001 -0.00001 -0.00002 -0.00604 D85 0.00499 0.00000 0.00000 -0.00002 -0.00002 0.00497 D86 3.13660 -0.00000 -0.00032 -0.00003 -0.00034 3.13626 D87 -3.13495 0.00000 0.00006 0.00004 0.00011 -3.13485 D88 -0.00334 -0.00000 -0.00026 0.00004 -0.00022 -0.00355 D89 -3.11058 -0.00000 -0.00202 0.00002 -0.00200 -3.11258 D90 0.03091 -0.00000 -0.00201 0.00001 -0.00200 0.02891 D91 0.02929 -0.00000 -0.00208 -0.00005 -0.00213 0.02717 D92 -3.11241 -0.00000 -0.00207 -0.00006 -0.00213 -3.11453 D93 3.14080 0.00000 -0.00000 0.00002 0.00002 3.14082 D94 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D95 -0.00331 0.00000 -0.00005 0.00004 -0.00001 -0.00332 D96 3.13772 0.00000 -0.00004 0.00002 -0.00003 3.13769 D97 3.13983 -0.00000 0.00007 -0.00010 -0.00002 3.13981 D98 -0.00119 -0.00000 0.00006 -0.00007 -0.00001 -0.00120 D99 -0.00135 0.00000 0.00002 0.00000 0.00002 -0.00133 D100 3.14081 0.00000 0.00001 0.00003 0.00004 3.14085 D101 3.14158 -0.00000 -0.00010 -0.00003 -0.00013 3.14145 D102 0.00271 -0.00000 -0.00029 -0.00001 -0.00030 0.00241 D103 0.00009 -0.00000 -0.00010 -0.00003 -0.00013 -0.00003 D104 -3.13877 -0.00000 -0.00030 -0.00000 -0.00030 -3.13908 D105 -3.14115 0.00000 0.00008 0.00003 0.00011 -3.14104 D106 0.00180 0.00000 0.00007 0.00003 0.00009 0.00190 D107 0.00034 0.00000 0.00009 0.00003 0.00011 0.00045 D108 -3.13989 0.00000 0.00007 0.00002 0.00009 -3.13980 D109 -0.00053 0.00000 0.00005 0.00002 0.00007 -0.00047 D110 -3.14071 0.00000 -0.00004 0.00001 -0.00003 -3.14073 D111 3.13837 0.00000 0.00024 -0.00000 0.00024 3.13860 D112 -0.00181 -0.00000 0.00016 -0.00001 0.00015 -0.00166 D113 -0.00032 -0.00000 -0.00001 -0.00002 -0.00003 -0.00036 D114 3.14158 -0.00000 -0.00002 -0.00001 -0.00003 3.14154 D115 3.13988 -0.00000 0.00000 -0.00002 -0.00002 3.13987 D116 -0.00140 0.00000 -0.00001 -0.00001 -0.00002 -0.00142 D117 0.00055 -0.00000 0.00003 -0.00002 0.00001 0.00056 D118 -3.14054 -0.00000 -0.00001 -0.00003 -0.00004 -3.14058 D119 3.14073 -0.00000 0.00011 -0.00001 0.00011 3.14084 D120 -0.00036 -0.00000 0.00007 -0.00002 0.00005 -0.00031 D121 -0.00012 0.00000 -0.00005 0.00002 -0.00003 -0.00015 D122 3.14096 0.00000 -0.00000 0.00003 0.00003 3.14099 D123 3.14117 0.00000 -0.00004 0.00001 -0.00003 3.14114 D124 -0.00093 0.00000 0.00001 0.00002 0.00003 -0.00091 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.007851 0.000006 NO RMS Displacement 0.001189 0.000004 NO Predicted change in Energy=-5.794071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748927 -1.471727 2.592268 2 9 0 -3.556911 -1.010404 1.734835 3 9 0 -6.955400 -0.993403 -1.493559 4 8 0 -0.810246 0.376896 -1.214292 5 7 0 -2.235275 1.998636 0.848947 6 7 0 1.595605 -1.030664 0.201914 7 7 0 -2.018052 2.782575 -0.241785 8 7 0 -3.912117 3.418651 0.836312 9 7 0 8.777765 0.623393 -1.725173 10 6 0 -1.520814 -0.153329 -0.117638 11 6 0 -0.845191 -1.510867 0.243313 12 6 0 -1.409395 0.829994 1.070086 13 6 0 -2.986887 -0.390525 -0.483453 14 6 0 -0.755927 -2.417364 -0.979495 15 6 0 0.511259 -1.321159 0.857138 16 6 0 -3.938780 -0.806689 0.447019 17 6 0 -3.444332 -0.187784 -1.787284 18 6 0 2.682050 -0.901987 1.038524 19 6 0 -5.273584 -1.015671 0.142918 20 6 0 -4.773228 -0.386189 -2.146475 21 6 0 -3.371874 2.383864 1.460363 22 6 0 2.406126 -1.103686 2.372044 23 6 0 -5.667459 -0.797765 -1.169662 24 6 0 3.989403 -0.576589 0.465469 25 6 0 -3.052450 3.614314 -0.192649 26 6 0 5.137679 -0.467100 1.265756 27 6 0 4.111225 -0.366652 -0.916936 28 6 0 6.366649 -0.159060 0.709895 29 6 0 5.336309 -0.058336 -1.484048 30 6 0 6.477541 0.048461 -0.674621 31 6 0 7.740651 0.364574 -1.251840 32 1 0 -1.489644 -1.977690 0.997516 33 1 0 -0.366111 1.145475 1.164223 34 1 0 -1.727178 0.376740 2.010180 35 1 0 -0.106928 -1.969283 -1.733063 36 1 0 -1.744679 -2.573529 -1.418564 37 1 0 -0.344271 -3.390833 -0.704052 38 1 0 -1.053268 1.317698 -1.280993 39 1 0 -2.721459 0.129096 -2.531569 40 1 0 -5.976985 -1.333576 0.902219 41 1 0 -5.117632 -0.226762 -3.161542 42 1 0 -3.749382 1.889878 2.345364 43 1 0 3.078328 -1.064507 3.217412 44 1 0 -3.178100 4.395200 -0.929401 45 1 0 5.071962 -0.626884 2.337816 46 1 0 3.224419 -0.449336 -1.535880 47 1 0 7.248201 -0.077549 1.337005 48 1 0 5.421058 0.102271 -2.553787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414550 0.000000 3 F 8.733810 4.687488 0.000000 4 O 4.509803 4.262173 6.302271 0.000000 5 N 4.897760 3.403799 6.059639 2.986252 0.000000 6 N 2.573945 5.375749 8.717551 3.126497 4.926555 7 N 5.812669 4.545526 6.340533 2.862142 1.360677 8 N 6.980295 4.533216 5.844321 4.804045 2.197363 9 N 9.353719 12.914534 15.817717 9.604776 11.393175 10 C 3.772729 2.883041 5.668652 1.410211 2.464892 11 C 2.839073 3.135048 6.373315 2.385263 3.823053 12 C 3.503329 2.905302 6.376145 2.404716 1.448000 13 C 4.958363 2.372758 4.139187 2.420914 2.836953 14 C 3.989524 4.146401 6.381645 2.804633 5.003272 15 C 1.757792 4.173359 7.834807 2.986735 4.308660 16 C 5.197977 1.358600 3.591755 3.734776 3.306558 17 C 6.197775 3.618661 3.614263 2.754195 3.632075 18 C 2.544737 6.278634 9.964951 4.348201 5.712235 19 C 6.517511 2.341195 2.346712 4.868537 4.337725 20 C 7.357192 4.115050 2.357304 4.142039 4.593599 21 C 5.755675 3.410371 5.742233 4.212319 1.346881 22 C 1.711801 5.997712 10.128832 5.039740 5.786781 23 C 7.468357 3.596628 1.342377 4.997433 4.865648 24 C 3.978094 7.664617 11.126556 5.173718 6.747255 25 C 6.933545 5.035642 6.177090 4.068428 2.088807 26 C 4.693618 8.724169 12.415047 6.499291 7.785501 27 C 4.984049 8.139202 11.099347 4.986197 6.999356 28 C 6.068378 10.012608 13.528796 7.449669 8.869502 29 C 6.297467 9.505630 12.327228 6.167847 8.185528 30 C 6.767611 10.373857 13.498150 7.315119 9.057461 31 C 8.187391 11.766296 14.760639 8.550989 10.324852 32 H 2.794716 2.398515 6.086769 3.301174 4.048359 33 H 3.183139 3.892893 7.420063 2.538760 2.078714 34 H 3.144321 2.312554 6.441101 3.352310 2.058439 35 H 4.437177 4.984792 6.921797 2.503664 5.190473 36 H 4.849620 3.958721 5.445553 3.101596 5.127084 37 H 3.967842 4.683553 7.076583 3.830569 5.918959 38 H 5.102053 4.558894 6.342046 0.973970 2.529321 39 H 6.392177 4.494291 4.501525 2.334387 3.893514 40 H 6.936372 2.579622 2.610128 5.839566 5.010676 41 H 8.311004 5.198505 2.597557 4.765476 5.417048 42 H 5.621044 2.970088 5.773143 4.857858 2.131575 43 H 2.445964 6.799071 11.084855 6.069485 6.574713 44 H 7.889520 6.038394 6.604794 4.672757 3.129690 45 H 4.412158 8.658414 12.628192 6.944453 7.906061 46 H 4.920869 7.549757 10.194436 4.130933 6.441136 47 H 6.764612 10.852601 14.511829 8.464881 9.720342 48 H 7.126581 10.011706 12.470017 6.379563 8.590357 6 7 8 9 10 6 N 0.000000 7 N 5.272208 0.000000 8 N 7.108717 2.270323 0.000000 9 N 7.617939 11.109103 13.244160 0.000000 10 C 3.253290 2.980300 4.403111 10.452186 0.000000 11 C 2.487929 4.477116 5.835908 10.051432 1.558737 12 C 3.639478 2.429823 3.608242 10.565718 1.545971 13 C 4.677471 3.326501 4.136140 11.873371 1.529527 14 C 2.974620 5.401532 6.878791 10.034616 2.540414 15 C 1.299812 4.944257 6.483246 8.876077 2.538372 16 C 5.544335 4.128736 4.243319 12.979756 2.567543 17 C 5.483459 3.639488 4.484244 12.249144 2.547318 18 C 1.377257 6.107876 7.886180 6.864586 4.422812 19 C 6.869459 5.017287 4.690160 14.269433 3.859380 20 C 6.818527 4.610847 4.910736 13.595079 3.840391 21 C 6.157803 2.211133 1.323664 12.683084 3.514805 22 C 2.317702 6.442708 7.920240 7.769670 4.745793 23 C 7.395103 5.195957 4.988319 14.525590 4.326282 24 C 2.450697 6.919083 8.861912 5.400674 5.557126 25 C 6.583002 1.328225 1.355017 12.298301 4.067759 26 C 3.741077 8.002347 9.858108 4.835809 6.807919 27 C 2.832151 6.923980 9.043031 4.838392 5.692472 28 C 4.876535 8.936561 10.884347 3.515006 7.930757 29 C 4.216724 7.981267 10.149231 3.516606 6.992584 30 C 5.076035 8.935202 11.026609 2.593306 8.020264 31 C 6.466969 10.104416 12.225987 1.169032 9.345018 32 H 3.323944 4.947242 5.917335 10.936103 2.138418 33 H 3.083821 2.717694 4.224809 9.603731 2.159490 34 H 4.036273 3.308171 3.924939 11.152019 2.202536 35 H 2.742947 5.334460 7.078911 9.255258 2.811825 36 H 4.020432 5.490665 6.759325 11.001643 2.756791 37 H 3.186579 6.412971 7.840364 10.018394 3.494219 38 H 3.838013 2.038781 4.131586 9.865524 1.932851 39 H 5.239658 3.574752 4.856074 11.538057 2.710790 40 H 7.610933 5.824483 5.181862 15.114085 4.721288 41 H 7.551599 5.214259 5.543026 13.995284 4.712521 42 H 6.456998 3.238480 2.154268 13.232637 3.899691 43 H 3.360482 7.262174 8.639136 7.730571 5.753686 44 H 7.314925 2.102162 2.147130 12.561946 4.908632 45 H 4.100022 8.279315 9.966672 5.639507 7.051114 46 H 2.451716 6.293126 8.456877 5.659172 4.961479 47 H 5.843690 9.825291 11.705845 3.493969 8.889171 48 H 4.848869 8.238310 10.468969 3.496520 7.361368 11 12 13 14 15 11 C 0.000000 12 C 2.545881 0.000000 13 C 2.523929 2.528168 0.000000 14 C 1.524783 3.895271 3.054720 0.000000 15 C 1.500908 2.891664 3.860089 2.486090 0.000000 16 C 3.179254 3.076480 1.394658 3.841845 4.498413 17 C 3.553788 3.652589 1.396544 3.584840 4.891238 18 C 3.666678 4.443048 5.891931 4.264792 2.218320 19 C 4.457125 4.381561 2.451965 4.861459 5.836766 20 C 4.733441 4.810482 2.440630 4.650401 6.149932 21 C 4.799402 2.533407 3.409379 5.987309 5.400907 22 C 3.907475 4.471288 6.143863 4.791361 2.435726 23 C 5.075360 5.079092 2.796818 5.175172 6.523681 24 C 4.929049 5.611690 7.042989 5.290986 3.578446 25 C 5.597279 3.470816 4.015918 6.501867 6.177456 26 C 6.158699 6.677194 8.311087 6.601460 4.722304 27 C 5.217419 5.988110 7.111376 5.281903 4.125309 28 C 7.352259 7.846963 9.432194 7.660617 5.971411 29 C 6.580620 7.267548 8.389704 6.552475 5.509717 30 C 7.542978 8.115329 9.476532 7.648288 6.310204 31 C 8.914564 9.451524 10.781496 8.944562 7.717098 32 H 1.096387 2.809768 2.637062 2.154118 2.110533 33 H 2.851972 1.093998 3.455807 4.176279 2.635975 34 H 2.731808 1.090963 2.897200 4.205770 3.036934 35 H 2.158990 4.170134 3.513995 1.090799 2.740686 36 H 2.167986 4.229630 2.680116 1.093069 3.440422 37 H 2.163953 4.700791 4.004239 1.092232 2.729980 38 H 3.219873 2.427397 2.700552 3.758990 3.739373 39 H 3.729589 3.896755 2.129610 3.571654 4.902759 40 H 5.176959 5.056886 3.427845 5.654635 6.488413 41 H 5.612104 5.724896 3.426230 5.346451 7.002279 42 H 4.941458 2.867965 3.712659 6.210297 5.538830 43 H 4.943532 5.323514 7.137050 5.843437 3.496657 44 H 6.457503 4.453870 4.810259 7.230523 7.034191 45 H 6.338854 6.762960 8.541691 6.940797 4.845043 46 H 4.566630 5.468088 6.300110 4.475026 3.721270 47 H 8.291777 8.709125 10.400435 8.654882 6.867549 48 H 7.049246 7.766411 8.673101 6.854349 6.145461 16 17 18 19 20 16 C 0.000000 17 C 2.370577 0.000000 18 C 6.647883 6.784382 0.000000 19 C 1.384866 2.785183 8.006694 0.000000 20 C 2.756689 1.390808 8.123512 2.426504 0.000000 21 C 3.395272 4.143167 6.901069 4.112056 4.758809 22 C 6.637150 7.236488 1.376623 7.997169 8.513222 23 C 2.366869 2.386593 8.637201 1.387619 1.386797 24 C 7.931543 7.777306 1.464052 9.278996 9.145611 25 C 4.554121 4.141543 7.402516 5.146145 4.773105 26 C 9.119636 9.113177 2.504172 10.485996 10.482173 27 C 8.176587 7.607624 2.480513 9.466739 8.969150 28 C 10.329104 10.123837 3.773089 11.685472 11.502491 29 C 9.503490 8.786829 3.757686 10.776518 10.136520 30 C 10.511380 9.986861 4.271296 11.827498 11.354959 31 C 11.860316 11.211407 5.695559 13.161335 12.568261 32 H 2.769938 3.844435 4.308347 3.996751 4.816583 33 H 4.133919 4.468156 3.674124 5.458655 5.720961 34 H 2.955530 4.205715 4.692606 4.242932 5.209439 35 H 4.559328 3.783509 4.074214 5.578800 4.944841 36 H 3.378788 2.952382 5.331722 4.161529 3.806104 37 H 4.574195 4.587297 4.288303 5.536866 5.542936 38 H 3.978093 2.870539 4.925420 5.028241 4.182152 39 H 3.351052 1.084859 6.557943 3.869976 2.150249 40 H 2.153857 3.867894 8.670856 1.082763 3.411907 41 H 3.840276 2.165649 8.884342 3.400905 1.083694 42 H 3.303189 4.635570 7.132016 3.951731 5.138614 43 H 7.548599 8.268054 2.220585 8.899963 9.533013 44 H 5.434410 4.670180 8.140901 5.900716 5.185304 45 H 9.208742 9.472937 2.734140 10.582961 10.821025 46 H 7.441170 6.678612 2.669573 8.680735 8.021171 47 H 11.245989 11.140180 4.649573 12.613526 12.519771 48 H 9.871050 8.903191 4.627678 11.085910 10.214107 21 22 23 24 25 21 C 0.000000 22 C 6.810247 0.000000 23 C 4.723294 8.821567 0.000000 24 C 7.996405 2.533698 9.796813 0.000000 25 C 2.085303 7.657234 5.221041 8.220978 0.000000 26 C 8.976545 3.015045 11.081138 1.403918 9.266234 27 C 8.319474 3.777296 9.791444 1.403551 8.227448 28 C 10.092992 4.397817 12.196738 2.425978 10.186871 29 C 9.511380 4.954611 11.033064 2.425563 9.248099 30 C 10.345204 5.214023 12.184506 2.807369 10.186674 31 C 11.615584 6.614037 13.458648 4.231643 11.321383 32 H 4.772857 4.222587 4.852114 5.680327 5.927003 33 H 3.264340 3.768668 6.109623 4.735427 3.892644 34 H 2.652521 4.405317 5.197756 5.997855 4.134088 35 H 6.309336 4.890461 5.710462 4.853150 6.498116 36 H 5.959172 5.810192 4.313177 6.357440 6.442246 37 H 6.870094 4.717848 5.939455 5.297969 7.527805 38 H 3.745354 5.583475 5.077238 5.662771 3.233522 39 H 4.630609 7.201202 3.375319 7.383489 4.210326 40 H 4.573564 8.514094 2.162311 10.004633 5.850920 41 H 5.587937 9.380646 2.143815 9.808959 5.275715 42 H 1.081555 6.844883 4.822639 8.337042 3.146571 43 H 7.522207 1.080757 9.788072 2.939611 8.432456 44 H 3.129536 8.504168 5.763811 8.833880 1.080913 45 H 9.007380 2.708356 11.298972 2.163365 9.507738 46 H 7.779176 4.045943 8.906235 2.146344 7.597144 47 H 10.902283 5.056674 13.176356 3.410042 11.048670 48 H 9.931502 5.899827 11.210757 3.409750 9.471523 26 27 28 29 30 26 C 0.000000 27 C 2.414092 0.000000 28 C 1.383559 2.788657 0.000000 29 C 2.787107 1.384741 2.425929 0.000000 30 C 2.413731 2.414641 1.404367 1.403207 0.000000 31 C 3.715567 3.717471 2.451628 2.452271 1.424274 32 H 6.802592 6.134354 8.069168 7.512371 8.389122 33 H 5.736063 5.163748 6.873011 6.401570 7.170800 34 H 6.956472 6.573248 8.215099 7.892513 8.639059 35 H 6.225382 4.585554 7.152073 5.774301 6.967555 36 H 7.681762 6.278020 8.726604 7.514710 8.662170 37 H 6.517678 5.389102 7.581559 6.631961 7.639812 38 H 6.928150 5.444406 7.823018 6.539219 7.661053 39 H 8.748782 7.038351 9.653177 8.127734 9.384901 40 H 11.154314 10.296419 12.400878 11.632331 12.629794 41 H 11.172741 9.498927 12.119460 10.589015 11.862064 42 H 9.257470 8.804752 10.450215 10.050359 10.821326 43 H 2.899445 4.318183 4.233264 5.311740 5.285950 44 H 9.879922 8.706873 10.701906 9.624800 10.592000 45 H 1.085892 3.403549 2.131947 3.872954 3.392126 46 H 3.392646 1.084598 3.873160 2.148405 3.401819 47 H 2.147354 3.873558 1.084918 3.407938 2.157878 48 H 3.872131 2.148217 3.407939 1.085043 2.156459 31 32 33 34 35 31 C 0.000000 32 H 9.784894 0.000000 33 H 8.495103 3.323293 0.000000 34 H 10.014026 2.573956 1.777386 0.000000 35 H 8.201400 3.060724 4.261826 4.705411 0.000000 36 H 9.931351 2.501501 4.733100 4.523348 1.773767 37 H 8.931355 2.490820 4.906018 4.845006 1.770876 38 H 8.845468 4.030088 2.545766 3.488750 3.450242 39 H 10.542718 4.290729 4.498841 4.655900 3.446241 40 H 13.989183 4.534335 6.139727 4.713132 6.465787 41 H 13.012766 5.790147 6.570558 6.213381 5.494004 42 H 12.136198 4.677733 3.660021 2.547792 6.692843 43 H 6.614661 5.160253 4.578621 5.160184 5.955810 44 H 11.643412 6.868596 4.780298 5.185974 7.112285 45 H 4.581542 6.831966 5.838769 6.880619 6.722723 46 H 4.597769 5.565641 4.767168 6.146158 3.667015 47 H 2.672097 8.948505 7.713845 9.012046 8.191575 48 H 2.672897 8.043370 6.957241 8.485424 5.960164 36 37 38 39 40 36 H 0.000000 37 H 1.771907 0.000000 38 H 3.954570 4.796436 0.000000 39 H 3.081731 4.623932 2.399913 0.000000 40 H 4.983567 6.208050 6.003221 4.952652 0.000000 41 H 4.463418 6.231820 4.737181 2.503027 4.298568 42 H 6.173167 6.984241 4.554875 5.285968 4.175588 43 H 6.857902 5.701215 6.555962 8.253061 9.350466 44 H 7.131421 8.288768 3.756267 4.579858 6.633812 45 H 8.022868 6.799114 7.375339 9.220621 11.164211 46 H 5.405358 4.698924 4.635297 6.056357 9.559919 47 H 9.731134 8.531670 8.815612 10.695920 13.291810 48 H 7.732815 6.990158 6.709260 8.142592 11.996709 41 42 43 44 45 41 H 0.000000 42 H 6.056260 0.000000 43 H 10.419532 7.490427 0.000000 44 H 5.486963 4.162582 9.281560 0.000000 45 H 11.585805 9.173346 2.222561 10.196056 0.000000 46 H 8.501890 8.316843 4.795161 8.051683 4.295401 47 H 13.159522 11.217593 4.679515 11.569349 2.457521 48 H 10.561327 10.549606 6.336915 9.747481 4.957955 46 47 48 46 H 0.000000 47 H 4.958076 0.000000 48 H 2.483068 4.302215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934062 0.0607933 0.0595315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3646216320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000025 -0.000067 0.000052 Rot= 1.000000 -0.000050 -0.000003 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3392 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1334 232. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141111 A.U. after 7 cycles NFock= 7 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 -0.000011904 -0.000019391 -0.000018263 2 9 0.000000196 -0.000006069 -0.000008709 3 9 -0.000017405 0.000000250 -0.000006940 4 8 -0.000006213 0.000018549 -0.000010357 5 7 -0.000026413 0.000006819 0.000013149 6 7 0.000001223 -0.000003738 0.000012992 7 7 -0.000006199 -0.000017079 -0.000008158 8 7 0.000002822 0.000009636 0.000000373 9 7 -0.000018476 0.000010714 0.000009732 10 6 0.000020048 -0.000009024 0.000010240 11 6 0.000001663 0.000027797 -0.000004887 12 6 0.000009145 0.000005219 -0.000002289 13 6 -0.000017174 0.000003563 -0.000014010 14 6 0.000005109 -0.000004707 -0.000002401 15 6 0.000012825 0.000006038 -0.000001155 16 6 0.000007576 -0.000000774 0.000009441 17 6 0.000016133 0.000000011 0.000020136 18 6 -0.000004423 -0.000001054 -0.000006320 19 6 -0.000012007 0.000002927 -0.000017353 20 6 -0.000021218 -0.000003638 -0.000004270 21 6 0.000040443 -0.000012344 -0.000002076 22 6 -0.000002940 0.000000479 0.000006969 23 6 0.000031157 0.000007624 -0.000001731 24 6 0.000003295 -0.000001423 -0.000007063 25 6 -0.000000314 0.000004766 0.000009382 26 6 0.000002047 0.000000385 -0.000013385 27 6 -0.000006009 -0.000002605 0.000010472 28 6 -0.000018556 -0.000002235 -0.000006669 29 6 0.000007756 0.000003523 0.000020856 30 6 -0.000006704 0.000009722 0.000001296 31 6 0.000036319 -0.000012735 -0.000004851 32 1 -0.000007879 -0.000010602 0.000008261 33 1 -0.000003020 -0.000002034 0.000006776 34 1 -0.000003739 -0.000009698 0.000001707 35 1 -0.000001888 0.000003883 -0.000000030 36 1 -0.000003343 0.000004529 -0.000007541 37 1 -0.000001886 -0.000001935 -0.000006648 38 1 0.000003473 -0.000000900 0.000002291 39 1 0.000002380 0.000004690 -0.000001040 40 1 0.000003552 -0.000001988 -0.000002674 41 1 0.000003535 0.000006504 -0.000000055 42 1 -0.000012631 -0.000017970 -0.000001598 43 1 0.000002088 -0.000002921 -0.000002276 44 1 -0.000002662 0.000006332 0.000006621 45 1 -0.000002353 -0.000005733 0.000008746 46 1 -0.000002723 0.000002538 0.000000134 47 1 0.000003701 -0.000001215 0.000003147 48 1 0.000001594 0.000005317 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040443 RMS 0.000010355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031196 RMS 0.000005507 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= -4.81D-08 DEPred=-5.79D-08 R= 8.30D-01 Trust test= 8.30D-01 RLast= 4.81D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00068 0.00326 0.00461 0.00487 0.00773 Eigenvalues --- 0.00974 0.01107 0.01287 0.01497 0.01553 Eigenvalues --- 0.01722 0.01801 0.01814 0.02002 0.02035 Eigenvalues --- 0.02042 0.02118 0.02126 0.02144 0.02157 Eigenvalues --- 0.02171 0.02172 0.02199 0.02207 0.02213 Eigenvalues --- 0.02234 0.02241 0.02258 0.02267 0.02273 Eigenvalues --- 0.02352 0.02452 0.02502 0.02707 0.02787 Eigenvalues --- 0.03374 0.03962 0.04239 0.04903 0.04970 Eigenvalues --- 0.05440 0.05642 0.05694 0.05862 0.06233 Eigenvalues --- 0.06875 0.07096 0.08105 0.09354 0.12325 Eigenvalues --- 0.14661 0.15920 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16040 0.16117 0.16134 0.16283 0.17020 Eigenvalues --- 0.17353 0.19139 0.20324 0.21939 0.22356 Eigenvalues --- 0.22639 0.23286 0.23574 0.23610 0.23920 Eigenvalues --- 0.24201 0.24404 0.24679 0.24954 0.25001 Eigenvalues --- 0.25077 0.25311 0.25732 0.25797 0.27510 Eigenvalues --- 0.27958 0.28458 0.29440 0.29761 0.30437 Eigenvalues --- 0.31963 0.32766 0.33286 0.33857 0.34337 Eigenvalues --- 0.34504 0.34543 0.34694 0.34867 0.35324 Eigenvalues --- 0.35341 0.35375 0.35464 0.35515 0.35565 Eigenvalues --- 0.35672 0.35841 0.35915 0.36162 0.36501 Eigenvalues --- 0.36703 0.40022 0.41429 0.42006 0.42221 Eigenvalues --- 0.42953 0.43549 0.45005 0.45433 0.45956 Eigenvalues --- 0.46710 0.46838 0.47052 0.47489 0.47586 Eigenvalues --- 0.48036 0.48249 0.48912 0.50740 0.51748 Eigenvalues --- 0.52808 0.53149 0.55245 0.56015 0.59852 Eigenvalues --- 0.61962 0.65849 1.23224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.69241695D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30051 0.09513 -0.39435 -0.35806 0.35678 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067742 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32175 -0.00001 0.00006 -0.00004 0.00002 3.32177 R2 3.23483 0.00001 -0.00001 0.00000 -0.00001 3.23482 R3 2.56738 -0.00000 0.00001 -0.00001 -0.00000 2.56738 R4 2.53673 0.00002 0.00001 0.00003 0.00003 2.53676 R5 2.66491 0.00001 -0.00005 0.00003 -0.00002 2.66490 R6 1.84054 -0.00000 -0.00000 -0.00000 -0.00000 1.84054 R7 2.57131 0.00000 0.00002 -0.00002 0.00000 2.57131 R8 2.73632 -0.00001 0.00000 0.00000 0.00001 2.73633 R9 2.54524 -0.00003 -0.00002 -0.00003 -0.00005 2.54519 R10 2.45629 -0.00001 -0.00002 -0.00000 -0.00002 2.45627 R11 2.60264 -0.00001 0.00002 -0.00002 0.00000 2.60264 R12 2.50998 0.00000 -0.00002 0.00002 -0.00001 2.50997 R13 2.50136 0.00001 -0.00000 0.00001 0.00001 2.50137 R14 2.56061 -0.00001 0.00002 -0.00001 0.00001 2.56062 R15 2.20915 -0.00002 -0.00000 -0.00000 -0.00001 2.20914 R16 2.94559 -0.00001 0.00004 -0.00006 -0.00003 2.94556 R17 2.92146 -0.00001 -0.00003 -0.00001 -0.00003 2.92143 R18 2.89039 0.00001 0.00001 0.00001 0.00003 2.89042 R19 2.88142 0.00000 0.00001 0.00000 0.00001 2.88143 R20 2.83631 -0.00000 -0.00003 -0.00000 -0.00003 2.83627 R21 2.07187 0.00002 -0.00001 0.00002 0.00001 2.07188 R22 2.06736 -0.00000 0.00000 -0.00001 -0.00000 2.06735 R23 2.06162 0.00000 0.00000 0.00001 0.00001 2.06163 R24 2.63552 -0.00000 0.00000 -0.00001 -0.00000 2.63552 R25 2.63909 -0.00002 -0.00000 -0.00001 -0.00002 2.63907 R26 2.06131 -0.00000 -0.00001 0.00001 -0.00000 2.06131 R27 2.06560 0.00000 0.00001 -0.00000 0.00001 2.06561 R28 2.06402 0.00000 0.00001 -0.00000 0.00001 2.06403 R29 2.61702 0.00001 0.00002 -0.00000 0.00002 2.61703 R30 2.62825 0.00001 -0.00000 0.00001 0.00001 2.62826 R31 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R32 2.60144 0.00000 -0.00000 0.00001 0.00001 2.60145 R33 2.76666 -0.00000 -0.00001 0.00000 -0.00001 2.76665 R34 2.62222 -0.00001 -0.00002 0.00000 -0.00002 2.62220 R35 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62067 -0.00001 0.00000 -0.00001 -0.00001 2.62066 R37 2.04789 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R38 2.04384 0.00001 0.00001 -0.00000 0.00001 2.04385 R39 2.04234 0.00000 0.00000 -0.00000 0.00000 2.04234 R40 2.65302 -0.00001 -0.00001 0.00000 -0.00000 2.65302 R41 2.65233 -0.00001 -0.00001 -0.00000 -0.00002 2.65231 R42 2.04263 0.00000 0.00001 -0.00000 0.00000 2.04263 R43 2.61455 -0.00000 0.00001 -0.00001 -0.00000 2.61455 R44 2.05204 0.00001 0.00001 0.00000 0.00001 2.05205 R45 2.61678 0.00001 0.00001 -0.00000 0.00001 2.61679 R46 2.04959 0.00000 0.00001 -0.00000 0.00001 2.04960 R47 2.65387 -0.00001 -0.00001 0.00000 -0.00001 2.65386 R48 2.05020 0.00000 -0.00000 0.00001 0.00000 2.05020 R49 2.65168 -0.00001 -0.00000 -0.00000 -0.00001 2.65167 R50 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R51 2.69149 0.00001 0.00002 0.00000 0.00002 2.69151 A1 1.55628 -0.00000 -0.00001 -0.00000 -0.00001 1.55627 A2 1.86577 0.00000 0.00005 -0.00001 0.00004 1.86581 A3 2.09019 -0.00000 -0.00003 0.00002 -0.00001 2.09018 A4 1.91115 0.00001 0.00001 -0.00001 0.00000 1.91116 A5 2.26897 -0.00000 0.00004 -0.00002 0.00002 2.26899 A6 1.95277 0.00000 0.00002 -0.00002 0.00000 1.95277 A7 1.77910 -0.00000 0.00001 -0.00003 -0.00001 1.77909 A8 1.78437 0.00000 0.00003 -0.00006 -0.00003 1.78435 A9 1.86412 0.00001 0.00002 0.00003 0.00004 1.86416 A10 1.89862 -0.00000 0.00005 0.00007 0.00011 1.89873 A11 1.93402 -0.00000 -0.00001 -0.00000 -0.00002 1.93400 A12 1.92283 0.00000 -0.00000 -0.00003 -0.00003 1.92280 A13 1.91323 -0.00000 0.00003 -0.00004 -0.00001 1.91322 A14 1.92993 -0.00000 -0.00007 -0.00002 -0.00009 1.92984 A15 1.93632 -0.00000 -0.00005 0.00001 -0.00004 1.93628 A16 1.95665 0.00000 0.00001 0.00002 0.00003 1.95667 A17 1.84974 0.00000 0.00005 -0.00002 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0.00002 -0.00001 3.13980 D98 -0.00120 -0.00000 -0.00001 -0.00001 -0.00002 -0.00122 D99 -0.00133 0.00000 0.00000 0.00002 0.00003 -0.00130 D100 3.14085 0.00000 0.00003 -0.00002 0.00001 3.14087 D101 3.14145 -0.00000 -0.00003 -0.00001 -0.00005 3.14140 D102 0.00241 -0.00000 -0.00008 -0.00001 -0.00009 0.00232 D103 -0.00003 -0.00000 -0.00004 -0.00000 -0.00004 -0.00008 D104 -3.13908 -0.00000 -0.00008 0.00000 -0.00008 -3.13916 D105 -3.14104 0.00000 0.00003 0.00001 0.00004 -3.14100 D106 0.00190 0.00000 0.00003 0.00001 0.00003 0.00193 D107 0.00045 0.00000 0.00004 0.00000 0.00004 0.00049 D108 -3.13980 0.00000 0.00003 -0.00000 0.00003 -3.13977 D109 -0.00047 -0.00000 0.00002 -0.00000 0.00001 -0.00046 D110 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D111 3.13860 -0.00000 0.00006 -0.00001 0.00005 3.13865 D112 -0.00166 0.00000 0.00004 -0.00000 0.00004 -0.00162 D113 -0.00036 0.00000 -0.00001 0.00001 0.00000 -0.00036 D114 3.14154 -0.00000 -0.00001 -0.00001 -0.00002 3.14153 D115 3.13987 0.00000 -0.00000 0.00001 0.00001 3.13988 D116 -0.00142 -0.00000 -0.00000 -0.00000 -0.00001 -0.00142 D117 0.00056 0.00000 0.00001 0.00001 0.00003 0.00059 D118 -3.14058 0.00000 0.00000 0.00002 0.00002 -3.14056 D119 3.14084 0.00000 0.00003 0.00001 0.00004 3.14087 D120 -0.00031 0.00000 0.00002 0.00002 0.00003 -0.00027 D121 -0.00015 -0.00000 -0.00002 -0.00001 -0.00003 -0.00018 D122 3.14099 -0.00000 -0.00001 -0.00002 -0.00003 3.14096 D123 3.14114 -0.00000 -0.00002 0.00000 -0.00001 3.14112 D124 -0.00091 -0.00000 -0.00000 -0.00001 -0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003158 0.000006 NO RMS Displacement 0.000677 0.000004 NO Predicted change in Energy=-3.221271D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748902 -1.473189 2.591973 2 9 0 -3.556611 -1.010685 1.734950 3 9 0 -6.955815 -0.992698 -1.492693 4 8 0 -0.810325 0.376285 -1.214763 5 7 0 -2.234711 1.998519 0.848488 6 7 0 1.595499 -1.030835 0.201823 7 7 0 -2.017160 2.782418 -0.242208 8 7 0 -3.911038 3.419140 0.835854 9 7 0 8.777309 0.625064 -1.724842 10 6 0 -1.520743 -0.153685 -0.117901 11 6 0 -0.845288 -1.511265 0.243146 12 6 0 -1.409105 0.829700 1.069728 13 6 0 -2.986935 -0.390713 -0.483413 14 6 0 -0.756267 -2.417870 -0.979604 15 6 0 0.511190 -1.321715 0.856916 16 6 0 -3.938702 -0.806770 0.447233 17 6 0 -3.444635 -0.187773 -1.787115 18 6 0 2.681916 -0.902323 1.038496 19 6 0 -5.273623 -1.015456 0.143403 20 6 0 -4.773652 -0.385885 -2.146040 21 6 0 -3.371243 2.384042 1.459789 22 6 0 2.405988 -1.104553 2.371938 23 6 0 -5.667744 -0.797352 -1.169060 24 6 0 3.989218 -0.576531 0.465561 25 6 0 -3.051184 3.614610 -0.192991 26 6 0 5.137359 -0.466512 1.265966 27 6 0 4.111139 -0.366751 -0.916850 28 6 0 6.366292 -0.158161 0.710200 29 6 0 5.336194 -0.058116 -1.483863 30 6 0 6.477301 0.049165 -0.674329 31 6 0 7.740393 0.365572 -1.251452 32 1 0 -1.489762 -1.977975 0.997410 33 1 0 -0.365767 1.144953 1.164016 34 1 0 -1.727124 0.376509 2.009777 35 1 0 -0.107067 -1.970075 -1.733166 36 1 0 -1.745059 -2.573662 -1.418733 37 1 0 -0.345021 -3.391497 -0.704095 38 1 0 -1.052861 1.317223 -1.281303 39 1 0 -2.721874 0.129040 -2.531537 40 1 0 -5.976895 -1.333299 0.902848 41 1 0 -5.118246 -0.226280 -3.161013 42 1 0 -3.749096 1.890007 2.344621 43 1 0 3.078193 -1.065637 3.217316 44 1 0 -3.176494 4.395633 -0.929657 45 1 0 5.071563 -0.626090 2.338058 46 1 0 3.224439 -0.449816 -1.535900 47 1 0 7.247738 -0.076243 1.337412 48 1 0 5.421014 0.102351 -2.553618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414277 0.000000 3 F 8.733729 4.687492 0.000000 4 O 4.510319 4.262228 6.302254 0.000000 5 N 4.898412 3.404195 6.059482 2.986222 0.000000 6 N 2.573950 5.375418 8.717672 3.126450 4.926019 7 N 5.813249 4.546064 6.340782 2.862131 1.360677 8 N 6.980966 4.534020 5.844408 4.804001 2.197362 9 N 9.353762 12.914001 15.817781 9.604415 11.391795 10 C 3.773035 2.883100 5.668686 1.410202 2.464881 11 C 2.838992 3.134858 6.373428 2.385282 3.823025 12 C 3.503929 2.905395 6.375980 2.404792 1.448002 13 C 4.958450 2.372769 4.139207 2.420907 2.836940 14 C 3.989250 4.146191 6.381909 2.804554 5.003219 15 C 1.757803 4.173091 7.834863 2.986882 4.308596 16 C 5.197850 1.358598 3.591776 3.734782 3.306695 17 C 6.197939 3.618655 3.614273 2.754149 3.631830 18 C 2.544743 6.278217 9.964985 4.348305 5.711760 19 C 6.517348 2.341191 2.346720 4.868531 4.337762 20 C 7.357282 4.115051 2.357311 4.141998 4.593343 21 C 5.756359 3.410901 5.741835 4.212199 1.346857 22 C 1.711795 5.997262 10.128733 5.040037 5.786713 23 C 7.468298 3.596620 1.342394 4.997403 4.865502 24 C 3.978098 7.664162 11.126621 5.173680 6.746467 25 C 6.934146 5.036444 6.177592 4.068442 2.088793 26 C 4.693639 8.723599 12.414987 6.499174 7.784477 27 C 4.984042 8.138863 11.099588 4.986146 6.998623 28 C 6.068396 10.012038 13.528773 7.449493 8.868351 29 C 6.297469 9.505268 12.327489 6.167723 8.184633 30 C 6.767632 10.373394 13.498288 7.314955 9.056385 31 C 8.187424 11.765840 14.760813 8.550803 10.323709 32 H 2.794469 2.398224 6.086798 3.301195 4.048410 33 H 3.183742 3.892843 7.419999 2.539109 2.078722 34 H 3.145002 2.312327 6.440591 3.352339 2.058435 35 H 4.436937 4.984739 6.922315 2.503741 5.190524 36 H 4.849395 3.958577 5.445814 3.101212 5.126878 37 H 3.967447 4.683110 7.076631 3.830596 5.918928 38 H 5.102452 4.559134 6.342340 0.973969 2.529217 39 H 6.392478 4.494293 4.501527 2.334319 3.893179 40 H 6.936069 2.579583 2.610155 5.839555 5.010779 41 H 8.311140 5.198504 2.597565 4.765413 5.416696 42 H 5.621767 2.970314 5.772175 4.857670 2.131561 43 H 2.445966 6.798607 11.084711 6.069846 6.574751 44 H 7.890100 6.039279 6.605632 4.672815 3.129682 45 H 4.412193 8.657773 12.628019 6.944342 7.905000 46 H 4.920864 7.549548 10.194810 4.130967 6.440649 47 H 6.764632 10.851966 14.511729 8.464676 9.719080 48 H 7.126574 10.011415 12.470388 6.379432 8.589523 6 7 8 9 10 6 N 0.000000 7 N 5.271562 0.000000 8 N 7.108180 2.270332 0.000000 9 N 7.617902 11.107337 13.242287 0.000000 10 C 3.253087 2.980367 4.403209 10.451726 0.000000 11 C 2.487963 4.477116 5.836011 10.051430 1.558723 12 C 3.639023 2.429818 3.608264 10.564777 1.545953 13 C 4.677392 3.326771 4.136353 11.873094 1.529542 14 C 2.974969 5.401537 6.878892 10.035133 2.540371 15 C 1.299802 4.944142 6.483229 8.876043 2.538368 16 C 5.544169 4.129155 4.243832 12.979406 2.567571 17 C 5.483573 3.639568 4.484119 12.249101 2.547312 18 C 1.377258 6.107277 7.885629 6.864602 4.422674 19 C 6.869388 5.017679 4.690605 14.269209 3.859409 20 C 6.818688 4.610962 4.910602 13.595145 3.840402 21 C 6.157304 2.211117 1.323670 12.681608 3.514757 22 C 2.317699 6.442557 7.920112 7.769743 4.745804 23 C 7.395170 5.196208 4.988437 14.525554 4.326299 24 C 2.450682 6.918096 8.860957 5.400695 5.556878 25 C 6.582378 1.328221 1.355021 12.296227 4.067916 26 C 3.741074 8.001080 9.856814 4.835877 6.807589 27 C 2.832116 6.923037 9.042138 4.838356 5.692258 28 C 4.876523 8.935119 10.882848 3.515092 7.930390 29 C 4.216695 7.980110 10.148089 3.516543 6.992322 30 C 5.076025 8.933827 11.025197 2.593313 8.019942 31 C 6.466969 10.102948 12.224442 1.169029 9.344688 32 H 3.323984 4.947337 5.917561 10.936142 2.138436 33 H 3.083250 2.717693 4.224757 9.602688 2.159570 34 H 4.035980 3.308165 3.924943 11.151335 2.202433 35 H 2.743189 5.334567 7.079104 9.255644 2.811909 36 H 4.020677 5.490523 6.759312 11.002080 2.756586 37 H 3.187323 6.413003 7.840453 10.019560 3.494190 38 H 3.837558 2.038722 4.131536 9.864484 1.932871 39 H 5.239874 3.574642 4.855738 11.538111 2.710773 40 H 7.610786 5.824927 5.182463 15.113784 4.721304 41 H 7.551844 5.214252 5.542688 13.995493 4.712519 42 H 6.456594 3.238470 2.154263 13.231456 3.899520 43 H 3.360475 7.262124 8.639094 7.730673 5.753741 44 H 7.314282 2.102167 2.147120 12.559575 4.908845 45 H 4.100041 8.278024 9.965321 5.639601 7.050772 46 H 2.451675 6.292482 8.456304 5.659101 4.961367 47 H 5.843681 9.823720 11.704168 3.494112 8.888767 48 H 4.848828 8.237221 10.467895 3.496399 7.361132 11 12 13 14 15 11 C 0.000000 12 C 2.545829 0.000000 13 C 2.523921 2.528083 0.000000 14 C 1.524787 3.895211 3.054742 0.000000 15 C 1.500892 2.891610 3.860068 2.486123 0.000000 16 C 3.179178 3.076426 1.394657 3.841796 4.498282 17 C 3.553898 3.652422 1.396535 3.585070 4.891347 18 C 3.666682 4.442671 5.891843 4.265057 2.218312 19 C 4.457121 4.381459 2.451968 4.861524 5.836691 20 C 4.733576 4.810301 2.440637 4.650690 6.150048 21 C 4.799384 2.533400 3.409251 5.987245 5.400869 22 C 3.907424 4.471243 6.143795 4.791398 2.435715 23 C 5.075439 5.078925 2.796821 5.175382 6.523708 24 C 4.929061 5.611095 7.042854 5.291376 3.578426 25 C 5.597391 3.470822 4.016352 6.502016 6.177388 26 C 6.158712 6.676441 8.310849 6.601909 4.722301 27 C 5.217439 5.987576 7.111335 5.282298 4.125268 28 C 7.352273 7.846140 9.431948 7.661108 5.971398 29 C 6.580648 7.266918 8.389636 6.552923 5.509682 30 C 7.543011 8.114577 9.476376 7.648788 6.310190 31 C 8.914609 9.450746 10.781345 8.945093 7.717093 32 H 1.096393 2.809764 2.636999 2.154091 2.110503 33 H 2.851919 1.093997 3.455838 4.176279 2.635871 34 H 2.731723 1.090968 2.896851 4.205652 3.036956 35 H 2.159002 4.170163 3.514243 1.090797 2.740646 36 H 2.167975 4.229441 2.679989 1.093075 3.440437 37 H 2.163978 4.700768 4.004137 1.092235 2.730174 38 H 3.219841 2.427331 2.700799 3.758977 3.739282 39 H 3.729751 3.896588 2.129603 3.571954 4.902959 40 H 5.176897 5.056789 3.427835 5.654633 6.488258 41 H 5.612277 5.724683 3.426232 5.346819 7.002448 42 H 4.941352 2.867955 3.712190 6.210097 5.538815 43 H 4.943478 5.323558 7.136995 5.843437 3.496651 44 H 6.457665 4.453884 4.810839 7.230755 7.034126 45 H 6.338873 6.762177 8.541398 6.941250 4.845067 46 H 4.566657 5.467740 6.300189 4.475346 3.721222 47 H 8.291789 8.708232 10.400135 8.655395 6.867543 48 H 7.049269 7.765835 8.673088 6.854767 6.145411 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647653 6.784488 0.000000 19 C 1.384875 2.785167 8.006534 0.000000 20 C 2.756692 1.390814 8.123637 2.426495 0.000000 21 C 3.395373 4.142705 6.900610 4.111996 4.758282 22 C 6.636885 7.236573 1.376626 7.996920 8.513274 23 C 2.366872 2.386586 8.637195 1.387610 1.386792 24 C 7.931283 7.777394 1.464047 9.278829 9.145748 25 C 4.554797 4.141757 7.401870 5.146835 4.773390 26 C 9.119264 9.113156 2.504172 10.485706 10.482196 27 C 8.176446 7.607832 2.480503 9.466716 8.969436 28 C 10.328733 10.123820 3.773087 11.685197 11.502536 29 C 9.503331 8.787020 3.757682 10.776489 10.136809 30 C 10.511120 9.986954 4.271305 11.827355 11.355138 31 C 11.860066 11.211511 5.695579 13.161211 12.568465 32 H 2.769787 3.844467 4.308319 3.996671 4.816634 33 H 4.133868 4.468195 3.673617 5.458578 5.720961 34 H 2.955125 4.205311 4.692380 4.242472 5.208972 35 H 4.559479 3.784028 4.074387 5.579078 4.945416 36 H 3.378728 2.952410 5.331927 4.161615 3.806274 37 H 4.573938 4.587415 4.288934 5.536690 5.543075 38 H 3.978349 2.870791 4.925080 5.028520 4.182420 39 H 3.351042 1.084858 6.558185 3.869961 2.150244 40 H 2.153845 3.867876 8.670590 1.082761 3.411906 41 H 3.840278 2.165653 8.884561 3.400897 1.083692 42 H 3.302823 4.634772 7.131689 3.951110 5.137649 43 H 7.548323 8.268147 2.220577 8.899680 9.533054 44 H 5.435235 4.670626 8.140204 5.901635 5.185886 45 H 9.208296 9.472845 2.734150 10.582580 10.820956 46 H 7.441157 6.678946 2.669571 8.680845 8.021585 47 H 11.245555 11.140105 4.649569 12.613178 12.519750 48 H 9.870962 8.903451 4.627668 11.085968 10.214486 21 22 23 24 25 21 C 0.000000 22 C 6.810192 0.000000 23 C 4.722926 8.821462 0.000000 24 C 7.995616 2.533712 9.796820 0.000000 25 C 2.085286 7.657029 5.221542 8.219892 0.000000 26 C 8.975497 3.015072 11.081023 1.403916 9.264791 27 C 8.318733 3.777303 9.791608 1.403543 8.226425 28 C 10.091792 4.397845 12.196648 2.425976 10.185205 29 C 9.510452 4.954628 11.033233 2.425563 9.246804 30 C 10.344077 5.214058 12.184559 2.807384 10.185093 31 C 11.614367 6.614084 13.458727 4.231667 11.319661 32 H 4.772940 4.222447 4.852113 5.680328 5.927233 33 H 3.264309 3.768551 6.109563 4.734685 3.892575 34 H 2.652509 4.405374 5.197253 5.997454 4.134080 35 H 6.309370 4.890445 5.710922 4.853444 6.498359 36 H 5.958959 5.810220 4.313360 6.357753 6.442291 37 H 6.870026 4.718065 5.939458 5.298845 7.527953 38 H 3.745208 5.583440 5.077516 5.662191 3.233528 39 H 4.630053 7.201443 3.375306 7.383711 4.210277 40 H 4.573645 8.513711 2.162318 10.004365 5.851704 41 H 5.587272 9.380778 2.143815 9.809211 5.275825 42 H 1.081560 6.844939 4.821729 8.336437 3.146556 43 H 7.522261 1.080758 9.787936 2.939616 8.432329 44 H 3.129517 8.503922 5.764610 8.832694 1.080915 45 H 9.006288 2.708388 11.298758 2.163370 9.506248 46 H 7.778684 4.045953 8.906530 2.146344 7.596473 47 H 10.900951 5.056699 13.176194 3.410038 11.046824 48 H 9.930627 5.899839 11.211023 3.409746 9.470305 26 27 28 29 30 26 C 0.000000 27 C 2.414076 0.000000 28 C 1.383558 2.788641 0.000000 29 C 2.787092 1.384745 2.425907 0.000000 30 C 2.413734 2.414648 1.404360 1.403204 0.000000 31 C 3.715582 3.717491 2.451639 2.452285 1.424284 32 H 6.802600 6.134372 8.069188 7.512406 8.389166 33 H 5.735120 5.163132 6.872021 6.400859 7.169926 34 H 6.955938 6.572891 8.214509 7.892077 8.638528 35 H 6.225713 4.585878 7.152443 5.774671 6.967953 36 H 7.682145 6.278327 8.727027 7.515075 8.662595 37 H 6.518678 5.389964 7.582639 6.632923 7.640885 38 H 6.927418 5.443849 7.822191 6.538548 7.660270 39 H 8.748900 7.038685 9.653295 8.128045 9.385117 40 H 11.153914 10.296307 12.400497 11.632216 12.629556 41 H 11.172882 9.499345 12.119635 10.589449 11.862385 42 H 9.256661 8.804172 10.449277 10.049626 10.820442 43 H 2.899462 4.318187 4.233289 5.311756 5.285983 44 H 9.878328 8.705748 10.700044 9.623351 10.590219 45 H 1.085898 3.403541 2.131948 3.872945 3.392130 46 H 3.392638 1.084601 3.873147 2.148405 3.401823 47 H 2.147350 3.873544 1.084920 3.407920 2.157870 48 H 3.872117 2.148218 3.407921 1.085043 2.156455 31 32 33 34 35 31 C 0.000000 32 H 9.784956 0.000000 33 H 8.494219 3.323222 0.000000 34 H 10.013472 2.573872 1.777389 0.000000 35 H 8.201824 3.060712 4.261924 4.705387 0.000000 36 H 9.931811 2.501553 4.732984 4.523107 1.773754 37 H 8.932474 2.490702 4.906083 4.844912 1.770890 38 H 8.844651 4.030105 2.545852 3.488664 3.450367 39 H 10.542941 4.290813 4.498937 4.655566 3.446868 40 H 13.988966 4.534193 6.139601 4.712672 6.465983 41 H 13.013121 5.790234 6.570557 6.212900 5.494678 42 H 12.135238 4.677697 3.660035 2.547777 6.692755 43 H 6.614708 5.160093 4.578603 5.160330 5.955767 44 H 11.641451 6.868881 4.780228 5.185972 7.112612 45 H 4.581554 6.831977 5.837766 6.880052 6.723048 46 H 4.597783 5.565664 4.766803 6.145943 3.667292 47 H 2.672102 8.948524 7.712771 9.011393 8.191959 48 H 2.672908 8.043406 6.956627 8.485023 5.960518 36 37 38 39 40 36 H 0.000000 37 H 1.771910 0.000000 38 H 3.954366 4.796483 0.000000 39 H 3.081736 4.624192 2.400098 0.000000 40 H 4.983641 6.207773 6.003490 4.952635 0.000000 41 H 4.463646 6.232072 4.737411 2.503016 4.298573 42 H 6.172790 6.984031 4.554678 5.285178 4.175105 43 H 6.857904 5.701358 6.556005 8.253323 9.350028 44 H 7.131568 8.288999 3.756338 4.580012 6.634830 45 H 8.023269 6.800114 7.374605 9.220674 11.163708 46 H 5.405585 4.699620 4.634926 6.056815 9.559946 47 H 9.731589 8.532798 8.814724 10.695984 13.291348 48 H 7.733150 6.991056 6.708634 8.142962 11.996690 41 42 43 44 45 41 H 0.000000 42 H 6.055184 0.000000 43 H 10.419655 7.490614 0.000000 44 H 5.487388 4.162563 9.281377 0.000000 45 H 11.585846 9.172503 2.222570 10.194415 0.000000 46 H 8.502432 8.316454 4.795173 8.050953 4.295403 47 H 13.159631 11.216549 4.679534 11.567277 2.457511 48 H 10.561863 10.548905 6.336930 9.746111 4.957947 46 47 48 46 H 0.000000 47 H 4.958065 0.000000 48 H 2.483059 4.302200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933849 0.0608001 0.0595321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3709352177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000036 -0.000040 0.000012 Rot= 1.000000 -0.000032 -0.000002 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3437 2640. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141114 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015318 0.000006076 -0.000017671 2 9 -0.000001000 -0.000005770 -0.000005477 3 9 -0.000005813 0.000001953 -0.000003329 4 8 0.000002621 0.000020864 -0.000001752 5 7 -0.000019290 -0.000010625 -0.000005276 6 7 0.000000735 0.000006060 0.000006541 7 7 0.000010947 0.000005622 0.000010070 8 7 0.000010227 0.000001631 -0.000003967 9 7 -0.000006223 -0.000004857 0.000011453 10 6 0.000009400 -0.000012450 0.000013520 11 6 -0.000003005 0.000013627 -0.000016403 12 6 -0.000002396 0.000000794 0.000002106 13 6 -0.000013222 0.000005335 -0.000012532 14 6 0.000003324 -0.000007724 -0.000005180 15 6 0.000011288 -0.000013870 0.000011497 16 6 -0.000000952 -0.000003007 0.000004697 17 6 0.000009702 0.000001277 0.000009770 18 6 -0.000010095 0.000004589 -0.000004359 19 6 -0.000001621 0.000001967 -0.000008169 20 6 -0.000014369 -0.000001006 -0.000001510 21 6 0.000027279 -0.000003186 0.000020370 22 6 0.000007391 -0.000015872 0.000004862 23 6 0.000014462 0.000004438 -0.000009338 24 6 0.000004274 0.000000668 -0.000002353 25 6 -0.000016556 0.000001798 -0.000006126 26 6 0.000002871 0.000000148 -0.000006396 27 6 -0.000003563 0.000000954 0.000000956 28 6 -0.000014065 -0.000004284 -0.000000316 29 6 0.000005600 0.000000859 0.000015689 30 6 0.000003065 -0.000003091 0.000003448 31 6 0.000010259 0.000017474 -0.000008974 32 1 -0.000005797 -0.000004955 0.000004391 33 1 -0.000001906 -0.000002355 0.000001369 34 1 0.000001589 -0.000004917 0.000001966 35 1 -0.000000013 0.000004760 -0.000000712 36 1 -0.000000126 0.000003238 -0.000006289 37 1 -0.000000852 0.000000654 -0.000006275 38 1 -0.000000684 -0.000002607 0.000000784 39 1 0.000003164 0.000005107 0.000000047 40 1 0.000001002 -0.000001930 -0.000003523 41 1 0.000003087 0.000005773 -0.000001269 42 1 -0.000006859 -0.000013636 0.000000610 43 1 0.000001704 -0.000005763 -0.000002449 44 1 -0.000001118 0.000005040 0.000005707 45 1 -0.000002239 -0.000005096 0.000004956 46 1 -0.000000897 0.000003257 0.000001787 47 1 0.000002617 -0.000001804 0.000003011 48 1 0.000001371 0.000004842 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027279 RMS 0.000007811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017628 RMS 0.000003973 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= -2.59D-08 DEPred=-3.22D-08 R= 8.04D-01 Trust test= 8.04D-01 RLast= 2.68D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00079 0.00295 0.00462 0.00494 0.00763 Eigenvalues --- 0.00975 0.01110 0.01290 0.01503 0.01559 Eigenvalues --- 0.01720 0.01802 0.01842 0.02025 0.02041 Eigenvalues --- 0.02050 0.02118 0.02126 0.02143 0.02160 Eigenvalues --- 0.02171 0.02172 0.02200 0.02207 0.02213 Eigenvalues --- 0.02234 0.02242 0.02258 0.02267 0.02273 Eigenvalues --- 0.02355 0.02452 0.02538 0.02630 0.02889 Eigenvalues --- 0.03898 0.04177 0.04811 0.04919 0.05016 Eigenvalues --- 0.05496 0.05642 0.05684 0.05893 0.06422 Eigenvalues --- 0.06834 0.07378 0.08137 0.09364 0.12369 Eigenvalues --- 0.14629 0.15921 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16038 0.16050 0.16142 0.16298 0.17066 Eigenvalues --- 0.17570 0.19058 0.20533 0.21943 0.22341 Eigenvalues --- 0.22640 0.23274 0.23630 0.23657 0.24089 Eigenvalues --- 0.24163 0.24231 0.24682 0.24954 0.25004 Eigenvalues --- 0.25048 0.25311 0.25620 0.25809 0.27546 Eigenvalues --- 0.27781 0.28268 0.29417 0.29795 0.30664 Eigenvalues --- 0.31998 0.32836 0.33329 0.33991 0.34341 Eigenvalues --- 0.34489 0.34570 0.34670 0.34842 0.35309 Eigenvalues --- 0.35344 0.35376 0.35438 0.35536 0.35563 Eigenvalues --- 0.35673 0.35840 0.35913 0.36159 0.36411 Eigenvalues --- 0.36790 0.40224 0.41434 0.41930 0.42227 Eigenvalues --- 0.42953 0.43567 0.44995 0.45527 0.45929 Eigenvalues --- 0.46566 0.46742 0.47055 0.47406 0.47551 Eigenvalues --- 0.47834 0.48108 0.48923 0.49920 0.51680 Eigenvalues --- 0.52694 0.53097 0.54539 0.55470 0.59587 Eigenvalues --- 0.62135 0.64668 1.22691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.70387753D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37703 -0.43135 -0.01834 0.07266 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042655 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32177 -0.00001 -0.00001 -0.00002 -0.00003 3.32174 R2 3.23482 0.00001 0.00000 0.00002 0.00002 3.23484 R3 2.56738 -0.00000 -0.00000 -0.00000 -0.00000 2.56737 R4 2.53676 0.00001 0.00001 0.00000 0.00002 2.53677 R5 2.66490 0.00001 0.00000 0.00001 0.00001 2.66490 R6 1.84054 -0.00000 -0.00000 -0.00000 -0.00001 1.84053 R7 2.57131 0.00001 -0.00000 0.00001 0.00001 2.57132 R8 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R9 2.54519 -0.00002 -0.00002 -0.00002 -0.00004 2.54515 R10 2.45627 -0.00001 -0.00001 -0.00001 -0.00001 2.45626 R11 2.60264 -0.00001 -0.00000 -0.00001 -0.00001 2.60263 R12 2.50997 0.00001 0.00000 0.00001 0.00001 2.50999 R13 2.50137 0.00001 0.00000 0.00001 0.00002 2.50139 R14 2.56062 -0.00000 -0.00000 -0.00000 -0.00001 2.56061 R15 2.20914 -0.00001 -0.00000 -0.00000 -0.00001 2.20914 R16 2.94556 -0.00001 -0.00002 -0.00001 -0.00003 2.94553 R17 2.92143 -0.00001 -0.00001 -0.00003 -0.00004 2.92139 R18 2.89042 0.00001 0.00001 0.00002 0.00003 2.89044 R19 2.88143 0.00000 0.00000 0.00001 0.00001 2.88144 R20 2.83627 0.00000 -0.00001 0.00000 -0.00000 2.83627 R21 2.07188 0.00001 0.00001 0.00001 0.00002 2.07190 R22 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00001 2.06164 R24 2.63552 0.00000 -0.00000 0.00000 -0.00000 2.63552 R25 2.63907 -0.00001 -0.00001 -0.00001 -0.00002 2.63905 R26 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06130 R27 2.06561 0.00000 0.00000 0.00000 0.00001 2.06562 R28 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R29 2.61703 -0.00000 0.00000 -0.00000 0.00000 2.61704 R30 2.62826 0.00001 0.00001 0.00001 0.00001 2.62827 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60145 0.00000 0.00000 0.00000 0.00001 2.60145 R33 2.76665 0.00000 -0.00000 0.00000 0.00000 2.76665 R34 2.62220 -0.00000 -0.00000 0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R36 2.62066 -0.00001 -0.00001 -0.00001 -0.00001 2.62064 R37 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R38 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R39 2.04234 0.00000 0.00000 -0.00000 0.00000 2.04234 R40 2.65302 -0.00000 -0.00000 -0.00000 -0.00001 2.65301 R41 2.65231 -0.00000 -0.00000 -0.00001 -0.00001 2.65230 R42 2.04263 0.00000 0.00000 0.00001 0.00001 2.04264 R43 2.61455 -0.00000 -0.00000 -0.00000 -0.00001 2.61454 R44 2.05205 0.00000 0.00001 0.00000 0.00001 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00001 2.61680 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 -0.00000 -0.00000 -0.00001 2.65385 R48 2.05020 0.00000 0.00000 0.00000 0.00001 2.05021 R49 2.65167 -0.00001 -0.00000 -0.00001 -0.00001 2.65166 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69151 0.00001 0.00001 0.00001 0.00001 2.69152 A1 1.55627 0.00000 -0.00000 0.00000 -0.00000 1.55627 A2 1.86581 -0.00000 0.00001 0.00001 0.00002 1.86583 A3 2.09018 0.00000 0.00000 0.00002 0.00002 2.09020 A4 1.91116 0.00000 0.00000 0.00001 0.00001 1.91117 A5 2.26899 -0.00001 0.00000 -0.00000 -0.00000 2.26899 A6 1.95277 0.00000 -0.00000 0.00000 0.00000 1.95277 A7 1.77909 0.00000 -0.00001 0.00001 0.00000 1.77909 A8 1.78435 0.00001 -0.00001 0.00002 0.00001 1.78436 A9 1.86416 0.00001 0.00002 0.00004 0.00006 1.86422 A10 1.89873 -0.00001 0.00003 -0.00005 -0.00002 1.89871 A11 1.93400 -0.00000 -0.00001 -0.00000 -0.00001 1.93399 A12 1.92280 -0.00000 -0.00001 0.00002 0.00000 1.92281 A13 1.91322 -0.00000 -0.00001 0.00001 -0.00000 1.91322 A14 1.92984 0.00001 -0.00002 -0.00001 -0.00003 1.92981 A15 1.93628 0.00001 -0.00001 0.00002 0.00002 1.93630 A16 1.95667 -0.00000 0.00001 0.00000 0.00001 1.95668 A17 1.84977 -0.00000 0.00001 -0.00001 -0.00000 1.84977 A18 1.92864 -0.00000 0.00001 -0.00000 0.00001 1.92865 A19 1.91017 -0.00000 -0.00001 -0.00000 -0.00002 1.91016 A20 1.87935 0.00000 -0.00001 -0.00001 -0.00002 1.87933 A21 1.93361 -0.00001 -0.00000 -0.00003 -0.00003 1.93358 A22 1.90110 0.00000 0.00001 -0.00001 -0.00000 1.90110 A23 1.87628 0.00000 -0.00001 0.00004 0.00003 1.87631 A24 1.89482 0.00000 0.00004 -0.00002 0.00002 1.89484 A25 1.95698 0.00000 -0.00003 0.00002 -0.00002 1.95697 A26 1.90016 -0.00000 -0.00000 0.00000 -0.00000 1.90016 A27 2.14235 0.00001 0.00000 0.00001 0.00001 2.14236 A28 2.11149 -0.00001 -0.00001 -0.00001 -0.00001 2.11147 A29 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 A30 1.92267 -0.00000 0.00000 -0.00002 -0.00002 1.92265 A31 1.93274 0.00000 -0.00001 0.00000 -0.00001 1.93273 A32 1.92806 0.00000 0.00001 0.00001 0.00001 1.92808 A33 1.89585 0.00000 -0.00001 -0.00000 -0.00001 1.89584 A34 1.89242 0.00000 0.00001 0.00001 0.00002 1.89244 A35 1.89113 -0.00000 -0.00000 0.00000 0.00000 1.89113 A36 1.98662 0.00000 0.00000 0.00001 0.00001 1.98663 A37 2.11178 -0.00000 -0.00002 -0.00001 -0.00003 2.11175 A38 2.18475 -0.00000 0.00002 -0.00000 0.00002 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00001 2.07754 A40 2.04477 0.00000 0.00000 0.00000 0.00001 2.04477 A41 2.16082 -0.00000 -0.00000 -0.00001 -0.00001 2.16080 A42 2.13340 0.00000 0.00000 0.00000 0.00001 2.13341 A43 2.05405 -0.00000 -0.00000 -0.00001 -0.00001 2.05404 A44 2.09571 0.00000 -0.00000 0.00001 0.00000 2.09571 A45 2.00052 -0.00000 -0.00000 0.00000 0.00000 2.00052 A46 2.07991 -0.00000 -0.00001 -0.00001 -0.00002 2.07989 A47 2.20276 0.00000 0.00001 0.00001 0.00002 2.20278 A48 2.04610 0.00000 0.00000 0.00001 0.00001 2.04611 A49 2.11349 -0.00000 -0.00001 -0.00001 -0.00002 2.11347 A50 2.12359 0.00000 0.00001 0.00000 0.00001 2.12361 A51 2.06750 -0.00000 -0.00001 -0.00001 -0.00001 2.06749 A52 2.12302 -0.00000 -0.00000 -0.00000 -0.00000 2.12301 A53 2.09267 0.00000 0.00001 0.00001 0.00002 2.09269 A54 1.93266 -0.00001 0.00001 -0.00001 -0.00001 1.93265 A55 2.13574 0.00000 -0.00000 0.00000 0.00000 2.13575 A56 2.21474 0.00000 -0.00001 0.00001 0.00001 2.21475 A57 1.92855 -0.00001 -0.00000 -0.00001 -0.00001 1.92854 A58 2.10517 0.00001 0.00001 0.00002 0.00003 2.10520 A59 2.24941 -0.00000 -0.00001 -0.00001 -0.00002 2.24939 A60 2.06882 -0.00000 -0.00000 -0.00001 -0.00001 2.06881 A61 2.08514 0.00000 -0.00000 0.00001 0.00001 2.08515 A62 2.12922 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12302 0.00000 0.00000 0.00001 0.00001 2.12304 A64 2.09009 -0.00000 -0.00000 -0.00001 -0.00001 2.09009 A65 2.07007 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 A66 2.01725 -0.00001 0.00001 -0.00002 -0.00002 2.01723 A67 2.11497 0.00001 0.00000 0.00002 0.00002 2.11499 A68 2.15093 0.00000 -0.00001 0.00001 -0.00001 2.15092 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09648 -0.00000 -0.00000 -0.00001 -0.00001 2.09647 A71 2.07505 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11002 -0.00000 -0.00000 -0.00001 -0.00001 2.11001 A73 2.07112 -0.00000 0.00000 -0.00001 -0.00000 2.07111 A74 2.10205 0.00000 -0.00000 0.00001 0.00001 2.10206 A75 2.09340 0.00000 0.00001 0.00001 0.00001 2.09341 A76 2.10163 -0.00000 -0.00000 0.00000 0.00000 2.10164 A77 2.08815 -0.00000 -0.00000 -0.00001 -0.00002 2.08814 A78 2.09468 0.00001 0.00001 0.00001 0.00002 2.09470 A79 2.10113 -0.00000 -0.00000 -0.00001 -0.00001 2.10112 A80 2.08738 -0.00000 -0.00000 -0.00001 -0.00001 2.08737 A81 2.08656 -0.00001 -0.00001 -0.00001 -0.00002 2.08654 A82 2.09714 0.00001 0.00000 0.00001 0.00001 2.09716 A83 2.09948 0.00000 0.00000 0.00000 0.00001 2.09949 A84 3.14128 -0.00001 0.00005 -0.00015 -0.00011 3.14118 A85 3.14180 0.00001 -0.00018 0.00038 0.00020 3.14200 D1 0.00774 -0.00001 0.00011 -0.00032 -0.00021 0.00753 D2 -3.12618 -0.00000 0.00006 -0.00014 -0.00007 -3.12625 D3 -0.00691 0.00001 -0.00011 0.00032 0.00021 -0.00670 D4 -3.13897 0.00000 -0.00005 0.00010 0.00005 -3.13892 D5 -2.86487 -0.00000 0.00007 0.00002 0.00010 -2.86477 D6 -0.78974 -0.00000 0.00009 0.00004 0.00012 -0.78962 D7 1.33537 -0.00000 0.00008 -0.00001 0.00007 1.33544 D8 3.00391 -0.00000 0.00012 -0.00011 0.00002 3.00392 D9 0.01719 -0.00001 0.00010 -0.00023 -0.00013 0.01706 D10 -1.03559 0.00000 -0.00003 0.00003 -0.00001 -1.03560 D11 1.04749 -0.00000 0.00002 -0.00002 -0.00000 1.04749 D12 3.10379 -0.00000 0.00002 -0.00000 0.00001 3.10380 D13 1.91501 0.00000 0.00000 0.00018 0.00018 1.91519 D14 -2.28509 0.00000 0.00005 0.00014 0.00019 -2.28491 D15 -0.22879 0.00000 0.00005 0.00015 0.00020 -0.22859 D16 -0.02413 0.00000 -0.00009 0.00018 0.00009 -0.02404 D17 3.12630 -0.00000 -0.00012 -0.00002 -0.00014 3.12617 D18 -2.99000 0.00000 -0.00012 0.00003 -0.00008 -2.99008 D19 0.16044 -0.00001 -0.00015 -0.00016 -0.00031 0.16013 D20 -0.00620 0.00000 -0.00008 0.00022 0.00014 -0.00605 D21 3.12735 0.00000 -0.00003 0.00003 0.00000 3.12735 D22 0.00069 0.00000 -0.00001 0.00003 0.00003 0.00071 D23 3.14065 -0.00000 0.00001 -0.00006 -0.00005 3.14060 D24 -0.00545 0.00001 -0.00008 0.00022 0.00014 -0.00531 D25 3.12727 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0.00010 0.00020 1.05658 D62 -1.03885 0.00000 0.00009 0.00010 0.00019 -1.03866 D63 1.78454 -0.00000 0.00021 0.00005 0.00026 1.78480 D64 -1.34846 0.00000 0.00016 0.00025 0.00041 -1.34805 D65 -2.32890 0.00000 0.00022 0.00008 0.00030 -2.32860 D66 0.82128 0.00000 0.00017 0.00028 0.00045 0.82173 D67 -0.24346 -0.00000 0.00021 0.00007 0.00027 -0.24319 D68 2.90671 0.00000 0.00016 0.00027 0.00042 2.90714 D69 0.00162 -0.00000 -0.00003 -0.00001 -0.00004 0.00158 D70 3.13030 0.00000 -0.00003 0.00002 -0.00001 3.13029 D71 -3.13245 -0.00000 -0.00002 -0.00004 -0.00006 -3.13251 D72 -0.00377 -0.00000 -0.00001 -0.00002 -0.00003 -0.00380 D73 -3.13324 -0.00000 0.00002 -0.00003 -0.00001 -3.13325 D74 0.01514 -0.00000 0.00001 -0.00002 -0.00000 0.01514 D75 0.00097 0.00000 0.00001 0.00001 0.00002 0.00099 D76 -3.13383 0.00000 0.00000 0.00002 0.00002 -3.13381 D77 3.13287 0.00000 0.00001 0.00004 0.00005 3.13292 D78 -0.00620 0.00000 0.00000 0.00002 0.00003 -0.00617 D79 0.00397 0.00000 0.00001 0.00001 0.00002 0.00399 D80 -3.13510 0.00000 -0.00000 -0.00000 -0.00001 -3.13510 D81 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00141 D82 -3.14069 -0.00000 -0.00001 0.00000 -0.00001 -3.14070 D83 3.13605 0.00000 0.00001 -0.00001 -0.00000 3.13605 D84 -0.00605 -0.00000 -0.00000 -0.00001 -0.00001 -0.00606 D85 0.00516 -0.00001 0.00009 -0.00027 -0.00018 0.00497 D86 3.13621 -0.00000 0.00003 -0.00003 -0.00000 3.13620 D87 -3.13467 -0.00000 0.00007 -0.00017 -0.00011 -3.13477 D88 -0.00362 0.00000 0.00001 0.00007 0.00007 -0.00354 D89 -3.11315 0.00000 0.00005 0.00014 0.00019 -3.11296 D90 0.02833 0.00000 0.00005 0.00013 0.00018 0.02851 D91 0.02660 -0.00000 0.00008 0.00003 0.00011 0.02671 D92 -3.11510 -0.00000 0.00007 0.00002 0.00010 -3.11501 D93 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D94 -0.00134 -0.00000 0.00001 -0.00000 0.00001 -0.00134 D95 -0.00331 0.00000 0.00001 0.00002 0.00003 -0.00328 D96 3.13772 0.00000 0.00001 0.00001 0.00003 3.13775 D97 3.13980 -0.00000 -0.00000 -0.00001 -0.00001 3.13979 D98 -0.00122 -0.00000 -0.00001 -0.00000 -0.00002 -0.00123 D99 -0.00130 -0.00000 0.00001 -0.00001 -0.00000 -0.00130 D100 3.14087 -0.00000 0.00000 -0.00001 -0.00000 3.14086 D101 3.14140 -0.00000 -0.00000 -0.00001 -0.00001 3.14139 D102 0.00232 -0.00000 0.00001 0.00000 0.00001 0.00233 D103 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00007 D104 -3.13916 0.00000 0.00001 0.00001 0.00002 -3.13913 D105 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14098 D106 0.00193 0.00000 0.00000 0.00002 0.00002 0.00195 D107 0.00049 0.00000 -0.00000 -0.00000 -0.00000 0.00049 D108 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D109 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D111 3.13865 -0.00000 -0.00001 -0.00001 -0.00002 3.13863 D112 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00001 -0.00000 -0.00036 D114 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D115 3.13988 -0.00000 0.00001 -0.00001 -0.00001 3.13987 D116 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D117 0.00059 -0.00000 0.00001 -0.00001 -0.00000 0.00058 D118 -3.14056 -0.00000 0.00001 -0.00001 -0.00000 -3.14056 D119 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D120 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00028 D121 -0.00018 0.00000 -0.00001 0.00001 0.00001 -0.00018 D122 3.14096 0.00000 -0.00001 0.00002 0.00001 3.14097 D123 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 -0.00001 0.00001 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002426 0.000006 NO RMS Displacement 0.000427 0.000004 NO Predicted change in Energy=-1.337860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748852 -1.473736 2.591946 2 9 0 -3.556506 -1.010670 1.735056 3 9 0 -6.955948 -0.992477 -1.492337 4 8 0 -0.810322 0.375996 -1.214943 5 7 0 -2.234391 1.998506 0.848134 6 7 0 1.595402 -1.030817 0.201893 7 7 0 -2.016770 2.782261 -0.242656 8 7 0 -3.910459 3.419411 0.835465 9 7 0 8.777094 0.625735 -1.724640 10 6 0 -1.520687 -0.153855 -0.117983 11 6 0 -0.845350 -1.511449 0.243169 12 6 0 -1.408913 0.829631 1.069525 13 6 0 -2.986943 -0.390782 -0.483365 14 6 0 -0.756432 -2.418194 -0.979490 15 6 0 0.511141 -1.321976 0.856930 16 6 0 -3.938675 -0.806725 0.447369 17 6 0 -3.444710 -0.187884 -1.787039 18 6 0 2.681830 -0.902477 1.038566 19 6 0 -5.273636 -1.015302 0.143630 20 6 0 -4.773772 -0.385903 -2.145877 21 6 0 -3.370763 2.384316 1.459509 22 6 0 2.405968 -1.105164 2.371955 23 6 0 -5.667827 -0.797229 -1.168816 24 6 0 3.989089 -0.576470 0.465652 25 6 0 -3.050705 3.614577 -0.193518 26 6 0 5.137312 -0.466823 1.265984 27 6 0 4.110879 -0.366113 -0.916677 28 6 0 6.366196 -0.158273 0.710227 29 6 0 5.335896 -0.057279 -1.483673 30 6 0 6.477090 0.049636 -0.674221 31 6 0 7.740138 0.366255 -1.251343 32 1 0 -1.489861 -1.978040 0.997492 33 1 0 -0.365544 1.144787 1.163774 34 1 0 -1.726972 0.376561 2.009623 35 1 0 -0.107068 -1.970602 -1.733030 36 1 0 -1.745224 -2.573780 -1.418696 37 1 0 -0.345445 -3.391898 -0.703866 38 1 0 -1.052728 1.316964 -1.281488 39 1 0 -2.721962 0.128821 -2.531522 40 1 0 -5.976869 -1.333062 0.903144 41 1 0 -5.118408 -0.226320 -3.160837 42 1 0 -3.748701 1.890357 2.344353 43 1 0 3.078214 -1.066459 3.217310 44 1 0 -3.175964 4.395535 -0.930266 45 1 0 5.071617 -0.626870 2.338017 46 1 0 3.224112 -0.448889 -1.535672 47 1 0 7.247712 -0.076647 1.337383 48 1 0 5.420613 0.103635 -2.553371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414159 0.000000 3 F 8.733667 4.687495 0.000000 4 O 4.510536 4.262260 6.302253 0.000000 5 N 4.898681 3.404373 6.059447 2.986101 0.000000 6 N 2.573942 5.375234 8.717653 3.126348 4.925620 7 N 5.813531 4.546258 6.340807 2.861988 1.360682 8 N 6.981210 4.534331 5.844520 4.803894 2.197348 9 N 9.353789 12.913752 15.817750 9.604203 11.391070 10 C 3.773143 2.883130 5.668704 1.410207 2.464835 11 C 2.838953 3.134783 6.373439 2.385323 3.822983 12 C 3.504171 2.905477 6.375956 2.404764 1.447997 13 C 4.958477 2.372773 4.139211 2.420916 2.836886 14 C 3.989115 4.146118 6.381982 2.804610 5.003180 15 C 1.757788 4.172981 7.834862 2.986977 4.308552 16 C 5.197790 1.358596 3.591783 3.734796 3.306738 17 C 6.197974 3.618650 3.614280 2.754133 3.631709 18 C 2.544745 6.278028 9.964956 4.348324 5.711496 19 C 6.517267 2.341195 2.346718 4.868531 4.337785 20 C 7.357291 4.115059 2.357316 4.141988 4.593253 21 C 5.756580 3.411210 5.741923 4.212114 1.346837 22 C 1.711804 5.997137 10.128718 5.040257 5.786857 23 C 7.468250 3.596624 1.342403 4.997393 4.865461 24 C 3.978108 7.663936 11.126573 5.173580 6.745998 25 C 6.934434 5.036680 6.177605 4.068297 2.088803 26 C 4.693680 8.723432 12.414975 6.499207 7.784243 27 C 4.984023 8.138546 11.099477 4.985771 6.997745 28 C 6.068432 10.011836 13.528737 7.449439 8.867965 29 C 6.297459 9.504944 12.327372 6.167328 8.183692 30 C 6.767659 10.373133 13.498216 7.314729 9.055691 31 C 8.187461 11.765571 14.760731 8.550543 10.322949 32 H 2.794359 2.398088 6.086764 3.301231 4.048401 33 H 3.184056 3.892890 7.419990 2.539127 2.078714 34 H 3.145219 2.312356 6.440511 3.352324 2.058455 35 H 4.436765 4.984747 6.922560 2.503897 5.190542 36 H 4.849306 3.958561 5.445878 3.101086 5.126754 37 H 3.967266 4.682894 7.076557 3.830709 5.918891 38 H 5.102665 4.559201 6.342396 0.973966 2.529055 39 H 6.392547 4.494284 4.501539 2.334276 3.893010 40 H 6.935933 2.579569 2.610158 5.839553 5.010840 41 H 8.311155 5.198511 2.597584 4.765385 5.416573 42 H 5.621958 2.970545 5.772119 4.857567 2.131550 43 H 2.445993 6.798507 11.084704 6.070112 6.575011 44 H 7.890406 6.039520 6.605670 4.672687 3.129699 45 H 4.412250 8.657676 12.628048 6.944528 7.905067 46 H 4.920818 7.549174 10.194655 4.130370 6.439528 47 H 6.764685 10.851805 14.511721 8.464702 9.718842 48 H 7.126552 10.011041 12.470226 6.378881 8.588356 6 7 8 9 10 6 N 0.000000 7 N 5.271145 0.000000 8 N 7.107773 2.270322 0.000000 9 N 7.617900 11.106502 13.241329 0.000000 10 C 3.252905 2.980339 4.403215 10.451479 0.000000 11 C 2.487968 4.477075 5.836016 10.051431 1.558709 12 C 3.638675 2.429830 3.608251 10.564264 1.545934 13 C 4.677297 3.326768 4.136395 11.872938 1.529557 14 C 2.975164 5.401492 6.878923 10.035381 2.540376 15 C 1.299795 4.944107 6.483191 8.876039 2.538363 16 C 5.544049 4.129246 4.244012 12.979227 2.567591 17 C 5.483531 3.639491 4.484086 12.249015 2.547306 18 C 1.377250 6.107018 7.885318 6.864618 4.422577 19 C 6.869302 5.017757 4.690796 14.269073 3.859424 20 C 6.818675 4.610920 4.910613 13.595104 3.840412 21 C 6.156909 2.211114 1.323678 12.680767 3.514765 22 C 2.317696 6.442738 7.920216 7.769772 4.745882 23 C 7.395126 5.196224 4.988540 14.525478 4.326309 24 C 2.450660 6.917594 8.860399 5.400710 5.556695 25 C 6.581971 1.328227 1.355018 12.295298 4.067892 26 C 3.741057 8.000839 9.856486 4.835858 6.807516 27 C 2.832076 6.922041 9.041132 4.838402 5.691881 28 C 4.876496 8.934699 10.882332 3.515064 7.930251 29 C 4.216658 7.979023 10.146963 3.516592 6.991936 30 C 5.076005 8.933036 11.024323 2.593317 8.019679 31 C 6.466953 10.102068 12.223459 1.169025 9.344405 32 H 3.324012 4.947330 5.917603 10.936179 2.138430 33 H 3.082819 2.717704 4.224704 9.602093 2.159566 34 H 4.035686 3.308193 3.924946 11.150884 2.202408 35 H 2.743269 5.334593 7.079208 9.255775 2.811986 36 H 4.020800 5.490354 6.759277 11.002258 2.756504 37 H 3.187788 6.412978 7.840458 10.020183 3.494191 38 H 3.837328 2.038540 4.131392 9.864056 1.932884 39 H 5.239843 3.574486 4.855627 11.538037 2.710745 40 H 7.610677 5.825044 5.182724 15.113622 4.721312 41 H 7.551849 5.214164 5.542646 13.995487 4.712516 42 H 6.456224 3.238472 2.154278 13.230704 3.899480 43 H 3.360468 7.262429 8.639315 7.730694 5.753861 44 H 7.313892 2.102187 2.147117 12.558584 4.908839 45 H 4.100032 8.278120 9.965326 5.639571 7.050826 46 H 2.451625 6.291189 8.455066 5.659165 4.960847 47 H 5.843662 9.823467 11.703808 3.494043 8.888694 48 H 4.848784 8.235843 10.466494 3.496477 7.360643 11 12 13 14 15 11 C 0.000000 12 C 2.545805 0.000000 13 C 2.523919 2.528054 0.000000 14 C 1.524791 3.895197 3.054786 0.000000 15 C 1.500890 2.891577 3.860066 2.486136 0.000000 16 C 3.179149 3.076432 1.394657 3.841800 4.498231 17 C 3.553905 3.652364 1.396526 3.585143 4.891369 18 C 3.666675 4.442446 5.891782 4.265160 2.218301 19 C 4.457105 4.381455 2.451961 4.861547 5.836651 20 C 4.733593 4.810261 2.440641 4.650773 6.150073 21 C 4.799393 2.533375 3.409288 5.987282 5.400823 22 C 3.907412 4.471361 6.143833 4.791347 2.435709 23 C 5.075440 5.078897 2.796816 5.175439 6.523699 24 C 4.929045 5.610722 7.042736 5.291535 3.578407 25 C 5.597360 3.470834 4.016340 6.501982 6.177358 26 C 6.158705 6.676260 8.310808 6.601986 4.722295 27 C 5.217399 5.986894 7.111079 5.282584 4.125223 28 C 7.352254 7.845850 9.431858 7.661215 5.971381 29 C 6.580608 7.266214 8.389367 6.553211 5.509640 30 C 7.542991 8.114067 9.476197 7.649000 6.310173 31 C 8.914592 9.450200 10.781149 8.945320 7.717080 32 H 1.096405 2.809761 2.636964 2.154092 2.110495 33 H 2.851897 1.093994 3.455831 4.176267 2.635839 34 H 2.731702 1.090972 2.896780 4.205639 3.036919 35 H 2.158992 4.170182 3.514424 1.090795 2.740582 36 H 2.167976 4.229369 2.679961 1.093078 3.440447 37 H 2.163993 4.700764 4.004101 1.092236 2.730274 38 H 3.219861 2.427267 2.700849 3.759042 3.739321 39 H 3.729755 3.896508 2.129589 3.572030 4.902997 40 H 5.176860 5.056793 3.427821 5.654626 6.488185 41 H 5.612294 5.724627 3.426230 5.346908 7.002481 42 H 4.941326 2.867915 3.712124 6.210090 5.538752 43 H 4.943469 5.323762 7.137063 5.843358 3.496648 44 H 6.457645 4.453909 4.810851 7.230730 7.034113 45 H 6.338877 6.762228 8.541447 6.941242 4.845072 46 H 4.566599 5.466862 6.299835 4.475737 3.721160 47 H 8.291780 8.708056 10.400095 8.655464 6.867537 48 H 7.049215 7.764977 8.672738 6.855115 6.145359 16 17 18 19 20 16 C 0.000000 17 C 2.370558 0.000000 18 C 6.647538 6.784480 0.000000 19 C 1.384877 2.785152 8.006439 0.000000 20 C 2.756702 1.390821 8.123640 2.426489 0.000000 21 C 3.395540 4.142675 6.900296 4.112160 4.758293 22 C 6.636835 7.236647 1.376630 7.996863 8.513332 23 C 2.366878 2.386577 8.637151 1.387607 1.386785 24 C 7.931127 7.777337 1.464048 9.278703 9.145717 25 C 4.554903 4.141650 7.401606 5.146928 4.773312 26 C 9.119167 9.113169 2.504178 10.485626 10.482220 27 C 8.176190 7.607642 2.480492 9.466510 8.969301 28 C 10.328599 10.123788 3.773089 11.685085 11.502524 29 C 9.503065 8.786815 3.757674 10.776274 10.136661 30 C 10.510921 9.986835 4.271318 11.827194 11.355059 31 C 11.859855 11.211372 5.695598 13.161039 12.568368 32 H 2.769711 3.844438 4.308309 3.996610 4.816611 33 H 4.133871 4.468173 3.673344 5.458575 5.720951 34 H 2.955069 4.205219 4.692166 4.242409 5.208889 35 H 4.559601 3.784290 4.074381 5.579236 4.945690 36 H 3.378744 2.952360 5.331998 4.161659 3.806272 37 H 4.573812 4.587418 4.289251 5.536562 5.543058 38 H 3.978403 2.870841 4.924986 5.028567 4.182475 39 H 3.351033 1.084859 6.558206 3.869947 2.150253 40 H 2.153834 3.867861 8.670456 1.082761 3.411903 41 H 3.840286 2.165656 8.884587 3.400895 1.083690 42 H 3.302861 4.634641 7.131391 3.951134 5.137538 43 H 7.548295 8.268249 2.220572 8.899636 9.533133 44 H 5.435358 4.670548 8.139962 5.901749 5.185832 45 H 9.208270 9.472941 2.734157 10.582554 10.821047 46 H 7.440833 6.678659 2.669552 8.680587 8.021376 47 H 11.245461 11.140120 4.649577 12.613099 12.519778 48 H 9.870637 8.903157 4.627657 11.085702 10.214265 21 22 23 24 25 21 C 0.000000 22 C 6.810260 0.000000 23 C 4.723009 8.821453 0.000000 24 C 7.995088 2.533729 9.796746 0.000000 25 C 2.085300 7.657211 5.221549 8.219372 0.000000 26 C 8.975176 3.015111 11.080995 1.403913 9.264535 27 C 8.317818 3.777304 9.791452 1.403537 8.225397 28 C 10.091311 4.397881 12.196589 2.425973 10.184753 29 C 9.509449 4.954635 11.033067 2.425554 9.245653 30 C 10.343295 5.214095 12.184449 2.807395 10.184241 31 C 11.613501 6.614132 13.458604 4.231686 11.318697 32 H 4.772987 4.222386 4.852071 5.680330 5.927235 33 H 3.264235 3.768721 6.109550 4.734229 3.892582 34 H 2.652500 4.405449 5.197171 5.997121 4.134108 35 H 6.309463 4.890320 5.711145 4.853483 6.498410 36 H 5.958956 5.810187 4.313396 6.357859 6.442136 37 H 6.870035 4.718061 5.939379 5.299301 7.527920 38 H 3.745076 5.583630 5.077563 5.661935 3.233360 39 H 4.629960 7.201560 3.375300 7.383677 4.210088 40 H 4.573864 8.513595 2.162323 10.004207 5.851858 41 H 5.587242 9.380852 2.143816 9.809206 5.275687 42 H 1.081565 6.844988 4.821672 8.335955 3.146574 43 H 7.522434 1.080758 9.787942 2.939627 8.432645 44 H 3.129533 8.504135 5.764641 8.832180 1.080918 45 H 9.006264 2.708432 11.298785 2.163367 9.506348 46 H 7.777566 4.045937 8.906317 2.146337 7.595161 47 H 10.900609 5.056746 13.176168 3.410039 11.046547 48 H 9.929402 5.899841 11.210801 3.409737 9.468837 26 27 28 29 30 26 C 0.000000 27 C 2.414066 0.000000 28 C 1.383555 2.788632 0.000000 29 C 2.787072 1.384748 2.425884 0.000000 30 C 2.413737 2.414660 1.404357 1.403199 0.000000 31 C 3.715596 3.717510 2.451652 2.452293 1.424292 32 H 6.802595 6.134382 8.069183 7.512420 8.389183 33 H 5.734907 5.162312 6.871681 6.400028 7.169325 34 H 6.955767 6.572313 8.214247 7.891478 8.638086 35 H 6.225669 4.586054 7.152425 5.774845 6.968038 36 H 7.682193 6.278516 8.727092 7.515269 8.662736 37 H 6.518972 5.390685 7.583015 6.633657 7.641466 38 H 6.927345 5.443223 7.822001 6.537885 7.659834 39 H 8.748945 7.038495 9.653289 8.127835 9.385009 40 H 11.153791 10.296087 12.400347 11.631989 12.629372 41 H 11.172931 9.499239 12.119650 10.589331 11.862334 42 H 9.256372 8.803351 10.448847 10.048730 10.819744 43 H 2.899505 4.318186 4.233332 5.311762 5.286023 44 H 9.878087 8.704686 10.699589 9.622139 10.589327 45 H 1.085903 3.403534 2.131952 3.872930 3.392137 46 H 3.392629 1.084603 3.873140 2.148417 3.401836 47 H 2.147353 3.873538 1.084923 3.407899 2.157860 48 H 3.872099 2.148217 3.407902 1.085046 2.156447 31 32 33 34 35 31 C 0.000000 32 H 9.784981 0.000000 33 H 8.493585 3.323219 0.000000 34 H 10.013000 2.573864 1.777390 0.000000 35 H 8.201924 3.060706 4.261916 4.705392 0.000000 36 H 9.931964 2.501616 4.732907 4.523076 1.773750 37 H 8.933090 2.490642 4.906117 4.844885 1.770899 38 H 8.844165 4.030122 2.545815 3.488607 3.450544 39 H 10.542807 4.290789 4.498901 4.655468 3.447149 40 H 13.988773 4.534109 6.139595 4.712614 6.466099 41 H 13.013052 5.790214 6.570534 6.212806 5.494969 42 H 12.134470 4.677701 3.659972 2.547747 6.692798 43 H 6.614761 5.160028 4.578874 5.160487 5.955616 44 H 11.640424 6.868890 4.780254 5.186008 7.112683 45 H 4.581572 6.831959 5.837836 6.880081 6.722931 46 H 4.597803 5.565677 4.765757 6.145218 3.667603 47 H 2.672106 8.948520 7.712569 9.011230 8.191904 48 H 2.672909 8.043423 6.955630 8.484302 5.960761 36 37 38 39 40 36 H 0.000000 37 H 1.771915 0.000000 38 H 3.954272 4.796590 0.000000 39 H 3.081631 4.624243 2.400128 0.000000 40 H 4.983688 6.207594 6.003534 4.952620 0.000000 41 H 4.463630 6.232076 4.737450 2.503021 4.298579 42 H 6.172762 6.983982 4.554534 5.285013 4.175194 43 H 6.857852 5.701292 6.556262 8.253473 9.349918 44 H 7.131405 8.288981 3.756206 4.579846 6.635005 45 H 8.023258 6.800219 7.374748 9.220811 11.163629 46 H 5.405844 4.700525 4.634027 6.056506 9.559688 47 H 9.731627 8.533090 8.814644 10.696030 13.291226 48 H 7.733387 6.991913 6.707757 8.142644 11.996425 41 42 43 44 45 41 H 0.000000 42 H 6.055043 0.000000 43 H 10.419751 7.490766 0.000000 44 H 5.487265 4.162581 9.281730 0.000000 45 H 11.585959 9.172485 2.222622 10.194548 0.000000 46 H 8.502255 8.315455 4.795156 8.049592 4.295394 47 H 13.159686 11.216247 4.679591 11.567008 2.457520 48 H 10.561669 10.547816 6.336933 9.744538 4.957934 46 47 48 46 H 0.000000 47 H 4.958061 0.000000 48 H 2.483066 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933732 0.0608046 0.0595329 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3841607100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000009 0.000009 0.000004 Rot= 1.000000 -0.000004 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 228. 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 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1352 250. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141115 A.U. after 6 cycles NFock= 6 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 -0.000004256 -0.000010025 -0.000014226 2 9 -0.000001680 -0.000002591 -0.000003890 3 9 -0.000000338 0.000002674 -0.000002935 4 8 0.000007000 0.000003761 -0.000000781 5 7 -0.000006269 -0.000000018 0.000000282 6 7 0.000002262 -0.000000420 -0.000000988 7 7 0.000001759 -0.000002471 0.000001981 8 7 0.000001964 -0.000004443 -0.000004390 9 7 -0.000002148 0.000004138 0.000005358 10 6 0.000002233 -0.000006868 0.000005829 11 6 -0.000006081 0.000006429 -0.000013317 12 6 -0.000000253 -0.000000226 0.000006380 13 6 -0.000005078 0.000001561 -0.000008961 14 6 0.000001764 -0.000003578 -0.000004929 15 6 -0.000000234 0.000001790 0.000013074 16 6 -0.000002857 -0.000004830 0.000000712 17 6 0.000003893 0.000002691 0.000001345 18 6 -0.000005136 -0.000005515 -0.000001470 19 6 0.000002179 0.000000686 -0.000002549 20 6 -0.000005419 0.000001692 -0.000001063 21 6 0.000007730 -0.000003360 0.000012938 22 6 0.000003789 0.000000641 0.000002954 23 6 0.000003942 0.000002869 -0.000008383 24 6 0.000003200 -0.000001572 0.000001163 25 6 -0.000004304 0.000008148 0.000010839 26 6 0.000001687 -0.000001392 -0.000000594 27 6 -0.000000508 0.000001774 -0.000003080 28 6 -0.000004712 -0.000002240 0.000004614 29 6 0.000001380 0.000002825 0.000007184 30 6 0.000000110 0.000002982 -0.000001090 31 6 0.000004163 0.000000270 0.000003379 32 1 -0.000001931 -0.000001193 -0.000001812 33 1 0.000000461 -0.000003405 0.000001476 34 1 0.000000384 -0.000000775 0.000000805 35 1 0.000001148 0.000004407 -0.000003025 36 1 0.000001373 0.000002504 -0.000005387 37 1 -0.000000047 0.000001643 -0.000006136 38 1 -0.000003643 0.000000991 0.000000776 39 1 0.000002172 0.000005409 0.000000197 40 1 -0.000000690 -0.000001853 -0.000004399 41 1 0.000002132 0.000005516 -0.000002243 42 1 -0.000002136 -0.000007302 0.000001513 43 1 -0.000000257 -0.000004585 -0.000001197 44 1 0.000000416 0.000001933 0.000006353 45 1 -0.000001304 -0.000004282 0.000002037 46 1 0.000000904 0.000002944 0.000001448 47 1 0.000000446 -0.000002102 0.000003057 48 1 0.000000791 0.000004767 0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014226 RMS 0.000004271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009189 RMS 0.000001955 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.33D-08 DEPred=-1.34D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.36D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00096 0.00266 0.00476 0.00535 0.00732 Eigenvalues --- 0.00977 0.01104 0.01302 0.01503 0.01555 Eigenvalues --- 0.01705 0.01802 0.01849 0.02028 0.02041 Eigenvalues --- 0.02081 0.02118 0.02126 0.02139 0.02164 Eigenvalues --- 0.02170 0.02172 0.02202 0.02207 0.02213 Eigenvalues --- 0.02234 0.02242 0.02259 0.02266 0.02273 Eigenvalues --- 0.02347 0.02365 0.02457 0.02623 0.03118 Eigenvalues --- 0.03918 0.04386 0.04904 0.04995 0.05345 Eigenvalues --- 0.05534 0.05635 0.05685 0.05893 0.06458 Eigenvalues --- 0.06918 0.07660 0.08201 0.09375 0.12558 Eigenvalues --- 0.14602 0.15880 0.15964 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16032 0.16046 0.16147 0.16345 0.17081 Eigenvalues --- 0.17532 0.19093 0.20529 0.21936 0.22154 Eigenvalues --- 0.22654 0.23019 0.23563 0.23840 0.23895 Eigenvalues --- 0.24187 0.24309 0.24675 0.24932 0.24996 Eigenvalues --- 0.25023 0.25327 0.25814 0.25881 0.27013 Eigenvalues --- 0.27589 0.28131 0.29304 0.29771 0.31024 Eigenvalues --- 0.32345 0.32908 0.33362 0.33832 0.34351 Eigenvalues --- 0.34359 0.34526 0.34581 0.34881 0.35319 Eigenvalues --- 0.35347 0.35376 0.35422 0.35509 0.35577 Eigenvalues --- 0.35679 0.35764 0.35854 0.35938 0.36630 Eigenvalues --- 0.36640 0.40341 0.41435 0.41981 0.42217 Eigenvalues --- 0.42959 0.43203 0.44904 0.45215 0.46019 Eigenvalues --- 0.46377 0.46740 0.47042 0.47071 0.47522 Eigenvalues --- 0.47733 0.48164 0.48641 0.50561 0.51472 Eigenvalues --- 0.52351 0.53011 0.54258 0.55475 0.59647 Eigenvalues --- 0.61589 0.64390 1.22326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.16009595D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31726 -0.37868 0.06142 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021388 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32174 -0.00001 -0.00001 -0.00003 -0.00004 3.32170 R2 3.23484 0.00000 0.00001 0.00001 0.00002 3.23486 R3 2.56737 -0.00000 -0.00000 -0.00000 -0.00001 2.56737 R4 2.53677 0.00000 0.00000 0.00001 0.00001 2.53678 R5 2.66490 0.00000 0.00000 0.00001 0.00001 2.66492 R6 1.84053 -0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57132 0.00000 0.00000 0.00000 0.00000 2.57132 R8 2.73632 0.00000 -0.00000 0.00000 0.00000 2.73632 R9 2.54515 -0.00000 -0.00001 -0.00001 -0.00002 2.54513 R10 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R11 2.60263 -0.00000 -0.00000 -0.00000 -0.00001 2.60262 R12 2.50999 0.00000 0.00000 0.00001 0.00001 2.50999 R13 2.50139 0.00000 0.00000 0.00001 0.00001 2.50140 R14 2.56061 -0.00000 -0.00000 -0.00001 -0.00001 2.56060 R15 2.20914 -0.00000 -0.00000 -0.00000 -0.00000 2.20913 R16 2.94553 -0.00001 -0.00001 -0.00002 -0.00003 2.94550 R17 2.92139 0.00001 -0.00001 0.00002 0.00001 2.92140 R18 2.89044 0.00001 0.00001 0.00001 0.00002 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00001 2.88144 R20 2.83627 0.00000 0.00000 0.00001 0.00001 2.83628 R21 2.07190 0.00000 0.00001 0.00000 0.00001 2.07192 R22 2.06735 0.00000 -0.00000 0.00000 -0.00000 2.06735 R23 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R24 2.63552 0.00000 0.00000 0.00001 0.00001 2.63553 R25 2.63905 -0.00000 -0.00000 -0.00001 -0.00001 2.63904 R26 2.06130 0.00000 -0.00000 0.00000 -0.00000 2.06130 R27 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R29 2.61704 -0.00000 -0.00000 -0.00000 -0.00000 2.61704 R30 2.62827 0.00000 0.00000 0.00001 0.00001 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60145 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76665 0.00000 0.00000 0.00000 0.00001 2.76666 R34 2.62220 0.00000 -0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R36 2.62064 -0.00000 -0.00000 -0.00001 -0.00001 2.62063 R37 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R38 2.04386 0.00000 0.00000 0.00000 0.00001 2.04387 R39 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 -0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 -0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61454 -0.00000 -0.00000 -0.00000 -0.00000 2.61454 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61680 -0.00000 0.00000 0.00000 0.00000 2.61680 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65385 0.00000 -0.00000 0.00000 0.00000 2.65385 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 -0.00000 -0.00000 -0.00001 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00001 2.69153 A1 1.55627 0.00000 0.00000 0.00001 0.00001 1.55628 A2 1.86583 -0.00000 0.00000 -0.00002 -0.00002 1.86581 A3 2.09020 0.00000 0.00001 0.00002 0.00003 2.09022 A4 1.91117 0.00000 0.00000 0.00001 0.00001 1.91118 A5 2.26899 -0.00001 -0.00000 -0.00002 -0.00002 2.26896 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77909 -0.00000 0.00000 -0.00001 -0.00000 1.77908 A8 1.78436 0.00000 0.00001 0.00001 0.00001 1.78437 A9 1.86422 0.00000 0.00002 -0.00001 0.00000 1.86422 A10 1.89871 -0.00000 -0.00001 -0.00001 -0.00002 1.89869 A11 1.93399 -0.00000 -0.00000 -0.00002 -0.00002 1.93397 A12 1.92281 -0.00000 0.00000 -0.00000 0.00000 1.92281 A13 1.91322 -0.00000 -0.00000 -0.00000 -0.00000 1.91322 A14 1.92981 0.00001 -0.00000 0.00004 0.00004 1.92984 A15 1.93630 0.00000 0.00001 0.00002 0.00003 1.93632 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84977 -0.00000 -0.00000 -0.00001 -0.00001 1.84976 A18 1.92865 -0.00000 0.00000 -0.00001 -0.00001 1.92865 A19 1.91016 0.00000 -0.00000 0.00000 0.00000 1.91016 A20 1.87933 0.00000 -0.00001 -0.00001 -0.00001 1.87932 A21 1.93358 0.00001 -0.00001 0.00003 0.00002 1.93360 A22 1.90110 -0.00000 -0.00000 0.00000 0.00000 1.90110 A23 1.87631 -0.00000 0.00001 -0.00002 -0.00001 1.87631 A24 1.89484 -0.00000 -0.00000 -0.00001 -0.00002 1.89482 A25 1.95697 0.00000 0.00000 0.00001 0.00001 1.95698 A26 1.90016 0.00000 -0.00000 -0.00001 -0.00001 1.90015 A27 2.14236 0.00000 0.00000 0.00001 0.00001 2.14237 A28 2.11147 -0.00000 -0.00000 -0.00001 -0.00002 2.11146 A29 2.02932 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92265 -0.00000 -0.00001 -0.00001 -0.00002 1.92263 A31 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A32 1.92808 0.00000 0.00000 0.00000 0.00001 1.92808 A33 1.89584 0.00000 -0.00000 -0.00000 -0.00000 1.89584 A34 1.89244 0.00000 0.00000 0.00000 0.00001 1.89245 A35 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A36 1.98663 -0.00000 0.00000 -0.00000 0.00000 1.98664 A37 2.11175 0.00000 -0.00000 0.00001 0.00001 2.11176 A38 2.18477 -0.00000 -0.00000 -0.00001 -0.00001 2.18476 A39 2.07754 0.00000 0.00000 0.00001 0.00001 2.07755 A40 2.04477 0.00000 0.00000 0.00000 0.00000 2.04478 A41 2.16080 -0.00000 -0.00000 -0.00001 -0.00001 2.16079 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05404 -0.00000 -0.00000 -0.00000 -0.00001 2.05404 A44 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A45 2.00052 0.00000 0.00000 0.00000 0.00000 2.00052 A46 2.07989 0.00000 -0.00001 -0.00000 -0.00001 2.07988 A47 2.20278 -0.00000 0.00001 -0.00000 0.00000 2.20278 A48 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00001 2.11346 A50 2.12361 -0.00000 0.00000 -0.00000 0.00000 2.12361 A51 2.06749 -0.00000 -0.00000 -0.00000 -0.00001 2.06748 A52 2.12301 -0.00000 -0.00000 -0.00000 -0.00001 2.12301 A53 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A54 1.93265 -0.00000 -0.00000 -0.00001 -0.00001 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21475 0.00000 0.00000 0.00001 0.00001 2.21476 A57 1.92854 -0.00000 -0.00000 -0.00001 -0.00002 1.92853 A58 2.10520 0.00000 0.00001 0.00001 0.00002 2.10522 A59 2.24939 0.00000 -0.00000 -0.00000 -0.00000 2.24939 A60 2.06881 -0.00000 -0.00000 -0.00001 -0.00001 2.06880 A61 2.08515 0.00000 0.00000 0.00000 0.00001 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12304 -0.00000 0.00000 0.00000 0.00000 2.12304 A64 2.09009 0.00000 -0.00000 0.00000 -0.00000 2.09008 A65 2.07006 0.00000 -0.00000 -0.00000 -0.00000 2.07006 A66 2.01723 -0.00000 -0.00001 -0.00000 -0.00001 2.01722 A67 2.11499 0.00000 0.00001 0.00000 0.00001 2.11500 A68 2.15092 0.00000 -0.00000 0.00000 0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11001 -0.00000 -0.00000 -0.00000 -0.00001 2.11000 A73 2.07111 0.00000 -0.00000 -0.00000 -0.00000 2.07111 A74 2.10206 0.00000 0.00000 0.00000 0.00001 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00001 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08814 -0.00000 -0.00000 -0.00000 -0.00001 2.08813 A78 2.09470 0.00000 0.00001 0.00001 0.00001 2.09471 A79 2.10112 -0.00000 -0.00000 -0.00000 -0.00001 2.10111 A80 2.08737 -0.00000 -0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 -0.00000 -0.00001 -0.00001 -0.00001 2.08653 A82 2.09716 0.00000 0.00000 0.00000 0.00001 2.09716 A83 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14118 0.00000 -0.00004 0.00005 0.00001 3.14118 A85 3.14200 -0.00000 0.00009 -0.00013 -0.00004 3.14196 D1 0.00753 0.00000 -0.00008 0.00016 0.00008 0.00761 D2 -3.12625 0.00000 -0.00003 0.00007 0.00004 -3.12622 D3 -0.00670 -0.00000 0.00008 -0.00017 -0.00009 -0.00679 D4 -3.13892 -0.00000 0.00002 -0.00008 -0.00006 -3.13898 D5 -2.86477 -0.00000 0.00000 -0.00015 -0.00015 -2.86492 D6 -0.78962 -0.00001 0.00001 -0.00017 -0.00016 -0.78978 D7 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-0.00143 D117 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 -0.00000 0.00001 0.00000 -3.14056 D119 3.14086 0.00000 -0.00000 -0.00000 -0.00001 3.14086 D120 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D121 -0.00018 -0.00000 0.00000 -0.00001 -0.00000 -0.00018 D122 3.14097 -0.00000 0.00000 -0.00001 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001078 0.000006 NO RMS Displacement 0.000214 0.000004 NO Predicted change in Energy=-4.315462D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748790 -1.473994 2.591885 2 9 0 -3.556522 -1.010416 1.735144 3 9 0 -6.956042 -0.992455 -1.492163 4 8 0 -0.810377 0.375826 -1.215127 5 7 0 -2.234199 1.998534 0.847993 6 7 0 1.595356 -1.030841 0.201899 7 7 0 -2.016680 2.782250 -0.242849 8 7 0 -3.910175 3.419530 0.835524 9 7 0 8.776999 0.626059 -1.724506 10 6 0 -1.520686 -0.153935 -0.118078 11 6 0 -0.845388 -1.511523 0.243100 12 6 0 -1.408753 0.829632 1.069354 13 6 0 -2.986981 -0.390828 -0.483371 14 6 0 -0.756439 -2.418310 -0.979530 15 6 0 0.511092 -1.322063 0.856905 16 6 0 -3.938707 -0.806621 0.447442 17 6 0 -3.444765 -0.188081 -1.787055 18 6 0 2.681768 -0.902530 1.038590 19 6 0 -5.273685 -1.015160 0.143754 20 6 0 -4.773848 -0.386092 -2.145847 21 6 0 -3.370414 2.384461 1.459565 22 6 0 2.405891 -1.105273 2.371969 23 6 0 -5.667893 -0.797242 -1.168711 24 6 0 3.989025 -0.576459 0.465701 25 6 0 -3.050551 3.614647 -0.193571 26 6 0 5.137278 -0.467014 1.266016 27 6 0 4.110779 -0.365829 -0.916587 28 6 0 6.366153 -0.158393 0.710284 29 6 0 5.335792 -0.056921 -1.483554 30 6 0 6.477017 0.049793 -0.674125 31 6 0 7.740061 0.366485 -1.251226 32 1 0 -1.489928 -1.978085 0.997423 33 1 0 -0.365358 1.144741 1.163463 34 1 0 -1.726719 0.376648 2.009525 35 1 0 -0.106997 -1.970764 -1.733029 36 1 0 -1.745208 -2.573848 -1.418807 37 1 0 -0.345527 -3.392032 -0.703854 38 1 0 -1.052867 1.316765 -1.281779 39 1 0 -2.722015 0.128499 -2.531589 40 1 0 -5.976917 -1.332785 0.903326 41 1 0 -5.118488 -0.226624 -3.160822 42 1 0 -3.748286 1.890498 2.344440 43 1 0 3.078121 -1.066552 3.217336 44 1 0 -3.175881 4.395588 -0.930328 45 1 0 5.071610 -0.627295 2.338018 46 1 0 3.223987 -0.448449 -1.535569 47 1 0 7.247695 -0.076928 1.337427 48 1 0 5.420480 0.104205 -2.553224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414138 0.000000 3 F 8.733600 4.687491 0.000000 4 O 4.510673 4.262286 6.302233 0.000000 5 N 4.898758 3.404314 6.059550 2.986120 0.000000 6 N 2.573925 5.375231 8.717668 3.126377 4.925450 7 N 5.813704 4.546195 6.340858 2.862056 1.360684 8 N 6.981213 4.534182 5.844745 4.803961 2.197334 9 N 9.353801 12.913674 15.817780 9.604159 11.390695 10 C 3.773191 2.883161 5.668714 1.410214 2.464857 11 C 2.838944 3.134893 6.373434 2.385317 3.822982 12 C 3.504252 2.905506 6.376032 2.404755 1.447997 13 C 4.958471 2.372778 4.139210 2.420915 2.836946 14 C 3.989041 4.146335 6.382080 2.804571 5.003213 15 C 1.757765 4.172999 7.834849 2.987043 4.308489 16 C 5.197754 1.358593 3.591785 3.734804 3.306763 17 C 6.197950 3.618648 3.614284 2.754104 3.631836 18 C 2.544740 6.277984 9.964947 4.348392 5.711325 19 C 6.517213 2.341194 2.346715 4.868523 4.337831 20 C 7.357252 4.115064 2.357319 4.141963 4.593401 21 C 5.756531 3.411124 5.742212 4.212170 1.346827 22 C 1.711812 5.997075 10.128674 5.040367 5.786758 23 C 7.468192 3.596624 1.342408 4.997369 4.865564 24 C 3.978109 7.663882 11.126580 5.173615 6.745759 25 C 6.934552 5.036582 6.177750 4.068404 2.088805 26 C 4.693694 8.723390 12.414992 6.499312 7.784109 27 C 4.984012 8.138469 11.099481 4.985675 6.997336 28 C 6.068443 10.011781 13.528759 7.449509 8.867771 29 C 6.297451 9.504863 12.327388 6.167230 8.183262 30 C 6.767669 10.373068 13.498243 7.314718 9.055370 31 C 8.187474 11.765502 14.760766 8.550519 10.322605 32 H 2.794329 2.398214 6.086700 3.301222 4.048429 33 H 3.184256 3.892949 7.420046 2.539087 2.078714 34 H 3.145180 2.312447 6.440659 3.352322 2.058448 35 H 4.436669 4.984949 6.922755 2.503887 5.190568 36 H 4.849263 3.958862 5.446005 3.100963 5.126809 37 H 3.967152 4.683086 7.076603 3.830697 5.918912 38 H 5.102898 4.559154 6.342258 0.973965 2.529088 39 H 6.392531 4.494279 4.501548 2.334224 3.893144 40 H 6.935871 2.579565 2.610150 5.839549 5.010857 41 H 8.311108 5.198514 2.597600 4.765343 5.416738 42 H 5.621808 2.970407 5.772404 4.857577 2.131545 43 H 2.446014 6.798422 11.084643 6.070223 6.574899 44 H 7.890565 6.039413 6.605776 4.672815 3.129705 45 H 4.412270 8.657650 12.628067 6.944701 7.905063 46 H 4.920795 7.549085 10.194647 4.130159 6.439014 47 H 6.764705 10.851760 14.511752 8.464813 9.718715 48 H 7.126538 10.010946 12.470237 6.378704 8.587833 6 7 8 9 10 6 N 0.000000 7 N 5.271079 0.000000 8 N 7.107613 2.270316 0.000000 9 N 7.617897 11.106214 13.240907 0.000000 10 C 3.252856 2.980397 4.403256 10.451379 0.000000 11 C 2.487968 4.477115 5.836023 10.051421 1.558692 12 C 3.638476 2.429850 3.608235 10.563931 1.545939 13 C 4.677289 3.326824 4.136495 11.872898 1.529568 14 C 2.975195 5.401550 6.879015 10.035418 2.540388 15 C 1.299797 4.944136 6.483114 8.876039 2.538354 16 C 5.544043 4.129247 4.244027 12.979179 2.567612 17 C 5.483521 3.639624 4.484348 12.249010 2.547298 18 C 1.377245 6.106972 7.885122 6.864629 4.422544 19 C 6.869305 5.017755 4.690861 14.269047 3.859438 20 C 6.818678 4.611048 4.910932 13.595125 3.840417 21 C 6.156694 2.211119 1.323684 12.680296 3.514812 22 C 2.317696 6.442768 7.920050 7.769791 4.745881 23 C 7.395129 5.196281 4.988757 14.525481 4.326314 24 C 2.450654 6.917476 8.860139 5.400717 5.556640 25 C 6.581900 1.328232 1.355013 12.294972 4.067972 26 C 3.741050 8.000845 9.856316 4.835866 6.807512 27 C 2.832067 6.921711 9.040716 4.838407 5.691741 28 C 4.876487 8.934637 10.882102 3.515074 7.930223 29 C 4.216649 7.978665 10.146514 3.516593 6.991797 30 C 5.076003 8.932817 11.023971 2.593318 8.019598 31 C 6.466953 10.101819 12.223077 1.169023 9.344319 32 H 3.324020 4.947377 5.917606 10.936190 2.138413 33 H 3.082558 2.717722 4.224682 9.601671 2.159558 34 H 4.035433 3.308200 3.924906 11.150483 2.202422 35 H 2.743247 5.334667 7.079329 9.255752 2.812019 36 H 4.020812 5.490388 6.759413 11.002259 2.756498 37 H 3.187889 6.413036 7.840521 10.020343 3.494195 38 H 3.837400 2.038617 4.131441 9.864043 1.932877 39 H 5.239821 3.574664 4.855930 11.538035 2.710719 40 H 7.610683 5.825008 5.182713 15.113590 4.721329 41 H 7.551845 5.214317 5.543035 13.995522 4.712510 42 H 6.455945 3.238479 2.154292 13.230189 3.899475 43 H 3.360466 7.262449 8.639112 7.730714 5.753859 44 H 7.313876 2.102197 2.147117 12.558320 4.908929 45 H 4.100024 8.278270 9.965278 5.639584 7.050876 46 H 2.451615 6.290719 8.454562 5.659170 4.960640 47 H 5.843656 9.823484 11.703640 3.494051 8.888697 48 H 4.848774 8.235357 10.465950 3.496473 7.360459 11 12 13 14 15 11 C 0.000000 12 C 2.545796 0.000000 13 C 2.523913 2.528098 0.000000 14 C 1.524795 3.895198 3.054862 0.000000 15 C 1.500896 2.891493 3.860059 2.486138 0.000000 16 C 3.179192 3.076485 1.394660 3.841955 4.498228 17 C 3.553841 3.652418 1.396518 3.585125 4.891344 18 C 3.666675 4.442261 5.891767 4.265168 2.218299 19 C 4.457135 4.381517 2.451956 4.861698 5.836644 20 C 4.733546 4.810339 2.440643 4.650783 6.150053 21 C 4.799399 2.533352 3.409435 5.987375 5.400705 22 C 3.907421 4.471261 6.143816 4.791340 2.435709 23 C 5.075427 5.078969 2.796811 5.175523 6.523681 24 C 4.929041 5.610481 7.042717 5.291553 3.578405 25 C 5.597414 3.470848 4.016448 6.502096 6.177371 26 C 6.158705 6.676113 8.310821 6.601964 4.722296 27 C 5.217382 5.986512 7.111013 5.282655 4.125215 28 C 7.352247 7.845654 9.431859 7.661201 5.971378 29 C 6.580592 7.265824 8.389304 6.553280 5.509633 30 C 7.542985 8.113768 9.476170 7.649032 6.310174 31 C 8.914586 9.449888 10.781120 8.945356 7.717084 32 H 1.096410 2.809811 2.636912 2.154100 2.110496 33 H 2.851883 1.093994 3.455856 4.176206 2.635767 34 H 2.731701 1.090971 2.896863 4.205673 3.036767 35 H 2.158983 4.170148 3.514563 1.090795 2.740548 36 H 2.167982 4.229399 2.680041 1.093079 3.440453 37 H 2.164000 4.700761 4.004137 1.092235 2.730299 38 H 3.219862 2.427299 2.700764 3.758991 3.739432 39 H 3.729651 3.896541 2.129579 3.571921 4.902959 40 H 5.176914 5.056851 3.427817 5.654813 6.488185 41 H 5.612222 5.724701 3.426226 5.346868 7.002449 42 H 4.941274 2.867873 3.712216 6.210133 5.538557 43 H 4.943481 5.323663 7.137038 5.843354 3.496650 44 H 6.457715 4.453932 4.810949 7.230860 7.034168 45 H 6.338881 6.762193 8.541490 6.941183 4.845072 46 H 4.566575 5.466388 6.299728 4.475860 3.721146 47 H 8.291780 8.707917 10.400118 8.655433 6.867538 48 H 7.049192 7.764518 8.672644 6.855211 6.145348 16 17 18 19 20 16 C 0.000000 17 C 2.370558 0.000000 18 C 6.647506 6.784475 0.000000 19 C 1.384876 2.785145 8.006412 0.000000 20 C 2.756710 1.390827 8.123641 2.426487 0.000000 21 C 3.395637 4.142951 6.900031 4.112325 4.758633 22 C 6.636785 7.236636 1.376632 7.996808 8.513315 23 C 2.366881 2.386571 8.637134 1.387608 1.386779 24 C 7.931093 7.777338 1.464051 9.278680 9.145729 25 C 4.554923 4.141900 7.401525 5.146963 4.773578 26 C 9.119150 9.113205 2.504182 10.485613 10.482260 27 C 8.176129 7.607598 2.480491 9.466473 8.969285 28 C 10.328573 10.123818 3.773092 11.685068 11.502562 29 C 9.503006 8.786780 3.757673 10.776240 10.136656 30 C 10.510883 9.986839 4.271327 11.827174 11.355083 31 C 11.859817 11.211377 5.695611 13.161021 12.568398 32 H 2.769716 3.844323 4.308313 3.996597 4.816505 33 H 4.133923 4.468189 3.673130 5.458631 5.720993 34 H 2.955185 4.205309 4.691882 4.242546 5.209020 35 H 4.559790 3.784386 4.074334 5.579441 4.945816 36 H 3.378966 2.952284 5.332000 4.161881 3.806247 37 H 4.573923 4.587363 4.289318 5.536668 5.543017 38 H 3.978321 2.870721 4.925127 5.028451 4.182348 39 H 3.351032 1.084861 6.558206 3.869941 2.150260 40 H 2.153830 3.867854 8.670423 1.082761 3.411900 41 H 3.840293 2.165657 8.884587 3.400897 1.083689 42 H 3.302925 4.634853 7.131047 3.951292 5.137832 43 H 7.548228 8.268234 2.220571 8.899562 9.533109 44 H 5.435359 4.670792 8.139947 5.901748 5.186082 45 H 9.208271 9.473003 2.734158 10.582550 10.821103 46 H 7.440753 6.678570 2.669547 8.680537 8.021327 47 H 11.245449 11.140173 4.649583 12.613092 12.519835 48 H 9.870561 8.903090 4.627655 11.085659 10.214238 21 22 23 24 25 21 C 0.000000 22 C 6.810023 0.000000 23 C 4.723291 8.821411 0.000000 24 C 7.994758 2.533736 9.796740 0.000000 25 C 2.085313 7.657180 5.221699 8.219224 0.000000 26 C 8.974920 3.015126 11.081005 1.403911 9.264496 27 C 8.317358 3.777304 9.791430 1.403535 8.225058 28 C 10.090999 4.397893 12.196598 2.425971 10.184650 29 C 9.508959 4.954637 11.033054 2.425550 9.245280 30 C 10.342882 5.214110 12.184454 2.807401 10.183990 31 C 11.613064 6.614150 13.458614 4.231695 11.318413 32 H 4.773008 4.222391 4.852002 5.680336 5.927281 33 H 3.264191 3.768670 6.109600 4.733926 3.892587 34 H 2.652452 4.405215 5.197313 5.996794 4.134102 35 H 6.309558 4.890265 5.711320 4.853441 6.498558 36 H 5.959123 5.810191 4.313505 6.357859 6.442250 37 H 6.870093 4.718078 5.939411 5.299401 7.528020 38 H 3.745126 5.583829 5.077428 5.662037 3.233450 39 H 4.630237 7.201562 3.375297 7.383683 4.210403 40 H 4.573968 8.513527 2.162323 10.004177 5.851828 41 H 5.587621 9.380836 2.143818 9.809223 5.276012 42 H 1.081568 6.844655 4.821936 8.335558 3.146589 43 H 7.522157 1.080758 9.787886 2.939632 8.432588 44 H 3.129547 8.504165 5.764758 8.832103 1.080920 45 H 9.006116 2.708446 11.298804 2.163365 9.506446 46 H 7.777039 4.045931 8.906277 2.146334 7.594704 47 H 10.900348 5.056762 13.176191 3.410039 11.046518 48 H 9.928839 5.899841 11.210776 3.409732 9.468343 26 27 28 29 30 26 C 0.000000 27 C 2.414062 0.000000 28 C 1.383553 2.788629 0.000000 29 C 2.787063 1.384750 2.425874 0.000000 30 C 2.413739 2.414666 1.404357 1.403195 0.000000 31 C 3.715603 3.717520 2.451660 2.452296 1.424295 32 H 6.802598 6.134389 8.069184 7.512428 8.389194 33 H 5.734743 5.161805 6.871446 6.399515 7.168943 34 H 6.955503 6.571893 8.213943 7.891048 8.637713 35 H 6.225588 4.586068 7.152351 5.774858 6.968010 36 H 7.682164 6.278547 8.727063 7.515296 8.662738 37 H 6.518993 5.390902 7.583064 6.633874 7.641607 38 H 6.927555 5.443136 7.822165 6.537789 7.659870 39 H 8.748996 7.038442 9.653333 8.127792 9.385018 40 H 11.153763 10.296053 12.400316 11.631957 12.629345 41 H 11.172977 9.499228 12.119699 10.589334 11.862369 42 H 9.256031 8.802853 10.448459 10.048206 10.819277 43 H 2.899521 4.318185 4.233346 5.311760 5.286037 44 H 9.878130 8.704407 10.699569 9.621823 10.589146 45 H 1.085906 3.403531 2.131955 3.872923 3.392142 46 H 3.392625 1.084603 3.873137 2.148422 3.401843 47 H 2.147354 3.873537 1.084925 3.407889 2.157856 48 H 3.872091 2.148215 3.407894 1.085048 2.156443 31 32 33 34 35 31 C 0.000000 32 H 9.784995 0.000000 33 H 8.493186 3.323292 0.000000 34 H 10.012617 2.573944 1.777383 0.000000 35 H 8.201901 3.060706 4.261782 4.705375 0.000000 36 H 9.931967 2.501653 4.732865 4.523188 1.773748 37 H 8.933241 2.490631 4.906075 4.844901 1.770903 38 H 8.844181 4.030114 2.545873 3.488636 3.450528 39 H 10.542817 4.290648 4.498887 4.655525 3.447162 40 H 13.988749 4.534130 6.139658 4.712752 6.466325 41 H 13.013094 5.790083 6.570565 6.212932 5.495058 42 H 12.133983 4.677667 3.659927 2.547674 6.692838 43 H 6.614780 5.160037 4.578839 5.160244 5.955560 44 H 11.640208 6.868943 4.780273 5.186009 7.112863 45 H 4.581582 6.831956 5.837835 6.879905 6.722820 46 H 4.597813 5.565684 4.765126 6.144751 3.667682 47 H 2.672108 8.948523 7.712414 9.010968 8.191813 48 H 2.672910 8.043430 6.955027 8.483829 5.960806 36 37 38 39 40 36 H 0.000000 37 H 1.771917 0.000000 38 H 3.954109 4.796570 0.000000 39 H 3.081414 4.624115 2.400012 0.000000 40 H 4.983964 6.207743 6.003422 4.952614 0.000000 41 H 4.463529 6.231986 4.737312 2.503024 4.298581 42 H 6.172903 6.983980 4.554549 5.285219 4.175304 43 H 6.857862 5.701312 6.556470 8.253476 9.349826 44 H 7.131512 8.289102 3.756309 4.580183 6.634934 45 H 8.023205 6.800157 7.375061 9.220895 11.163603 46 H 5.405910 4.700837 4.633775 6.056391 9.559650 47 H 9.731585 8.533099 8.814871 10.696102 13.291200 48 H 7.733431 6.992187 6.707540 8.142559 11.996389 41 42 43 44 45 41 H 0.000000 42 H 6.055375 0.000000 43 H 10.419731 7.490389 0.000000 44 H 5.487592 4.162599 9.281737 0.000000 45 H 11.586021 9.172235 2.222644 10.194732 0.000000 46 H 8.502209 8.314911 4.795147 8.049182 4.295390 47 H 13.159755 11.215902 4.679611 11.567068 2.457526 48 H 10.561651 10.547238 6.336930 9.744084 4.957929 46 47 48 46 H 0.000000 47 H 4.958060 0.000000 48 H 2.483068 4.302173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933657 0.0608060 0.0595334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3821212320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000013 0.000009 0.000015 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2340 2232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2389 722. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001883 -0.000002269 -0.000005121 2 9 0.000000973 -0.000003071 -0.000003874 3 9 0.000003015 0.000002681 -0.000003332 4 8 0.000005189 0.000003750 0.000000651 5 7 0.000003816 -0.000000195 0.000000373 6 7 0.000001095 0.000001809 -0.000004098 7 7 0.000001870 -0.000004003 0.000003056 8 7 0.000004344 0.000004735 0.000008976 9 7 0.000001643 0.000003572 0.000003868 10 6 -0.000002433 -0.000000196 0.000000199 11 6 -0.000003540 -0.000001237 -0.000006289 12 6 -0.000000156 -0.000000761 0.000005668 13 6 0.000000450 0.000001328 -0.000001112 14 6 0.000000061 0.000000281 -0.000004781 15 6 -0.000000207 -0.000004573 0.000005869 16 6 -0.000002519 -0.000001120 -0.000001722 17 6 -0.000000448 0.000002834 -0.000004445 18 6 -0.000002927 -0.000001814 0.000000246 19 6 0.000003293 -0.000000695 -0.000001121 20 6 0.000001230 0.000003819 -0.000001608 21 6 -0.000008827 -0.000007338 -0.000000931 22 6 0.000001830 -0.000005749 -0.000000866 23 6 -0.000002940 0.000001924 -0.000006164 24 6 0.000000931 -0.000000421 0.000002312 25 6 -0.000005489 -0.000002617 0.000008729 26 6 0.000000467 -0.000002265 0.000002699 27 6 0.000001389 0.000002293 -0.000003109 28 6 0.000000271 -0.000001509 0.000005268 29 6 -0.000000669 0.000002570 0.000001462 30 6 0.000000548 0.000001771 0.000000556 31 6 -0.000002547 0.000001513 0.000006070 32 1 -0.000000466 -0.000000308 -0.000003644 33 1 0.000000793 -0.000003824 0.000001237 34 1 -0.000000668 -0.000002093 0.000000713 35 1 0.000001175 0.000003497 -0.000003550 36 1 0.000001332 0.000002454 -0.000005076 37 1 0.000000053 0.000001982 -0.000005562 38 1 -0.000001038 0.000002306 0.000001219 39 1 0.000000744 0.000004723 -0.000000031 40 1 -0.000001051 -0.000001734 -0.000004672 41 1 0.000001293 0.000005488 -0.000002630 42 1 -0.000000258 -0.000003345 0.000001277 43 1 -0.000001160 -0.000006300 -0.000000578 44 1 0.000000940 0.000000801 0.000007282 45 1 -0.000000775 -0.000003945 0.000000465 46 1 0.000001377 0.000002960 0.000000956 47 1 -0.000000759 -0.000002381 0.000003075 48 1 0.000000640 0.000004671 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008976 RMS 0.000003189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004253 RMS 0.000001212 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.72D-09 DEPred=-4.32D-09 R= 8.61D-01 Trust test= 8.61D-01 RLast= 8.02D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00109 0.00260 0.00480 0.00513 0.00642 Eigenvalues --- 0.00978 0.01083 0.01301 0.01491 0.01504 Eigenvalues --- 0.01599 0.01802 0.01853 0.02029 0.02041 Eigenvalues --- 0.02095 0.02118 0.02126 0.02154 0.02159 Eigenvalues --- 0.02171 0.02173 0.02201 0.02207 0.02213 Eigenvalues --- 0.02233 0.02243 0.02258 0.02267 0.02273 Eigenvalues --- 0.02349 0.02411 0.02469 0.02846 0.03891 Eigenvalues --- 0.04085 0.04544 0.04915 0.05022 0.05435 Eigenvalues --- 0.05558 0.05634 0.05691 0.05903 0.06526 Eigenvalues --- 0.06969 0.07793 0.08229 0.09403 0.12408 Eigenvalues --- 0.14675 0.15799 0.15950 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16046 0.16100 0.16147 0.16359 0.17084 Eigenvalues --- 0.17235 0.19088 0.20009 0.21731 0.22032 Eigenvalues --- 0.22614 0.22893 0.23466 0.23821 0.24136 Eigenvalues --- 0.24201 0.24282 0.24684 0.24944 0.24995 Eigenvalues --- 0.25023 0.25361 0.25832 0.26033 0.27038 Eigenvalues --- 0.27641 0.28110 0.29594 0.29921 0.31562 Eigenvalues --- 0.32203 0.32990 0.33518 0.33835 0.34359 Eigenvalues --- 0.34400 0.34517 0.34588 0.34882 0.35325 Eigenvalues --- 0.35350 0.35376 0.35436 0.35500 0.35573 Eigenvalues --- 0.35677 0.35850 0.35924 0.36136 0.36564 Eigenvalues --- 0.36685 0.40589 0.41434 0.42022 0.42232 Eigenvalues --- 0.43003 0.43222 0.44824 0.45140 0.46044 Eigenvalues --- 0.46675 0.46830 0.47039 0.47392 0.47531 Eigenvalues --- 0.47990 0.48184 0.48617 0.51155 0.51456 Eigenvalues --- 0.52316 0.53014 0.54236 0.55682 0.60140 Eigenvalues --- 0.61734 0.65114 1.22506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.62408419D-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: 1.16595 -0.16595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32170 -0.00000 -0.00001 -0.00002 -0.00003 3.32167 R2 3.23486 0.00000 0.00000 0.00001 0.00001 3.23486 R3 2.56737 -0.00000 -0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 0.00000 2.53678 R5 2.66492 0.00000 0.00000 0.00001 0.00001 2.66493 R6 1.84053 0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57132 -0.00000 0.00000 -0.00000 -0.00000 2.57132 R8 2.73632 -0.00000 0.00000 -0.00000 -0.00000 2.73632 R9 2.54513 0.00000 -0.00000 -0.00000 -0.00000 2.54513 R10 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R11 2.60262 0.00000 -0.00000 -0.00000 -0.00000 2.60261 R12 2.50999 0.00000 0.00000 0.00000 0.00001 2.51000 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 -0.00000 -0.00001 -0.00001 2.56060 R15 2.20913 0.00000 -0.00000 -0.00000 -0.00000 2.20913 R16 2.94550 -0.00000 -0.00001 -0.00001 -0.00002 2.94548 R17 2.92140 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 -0.00000 0.00000 0.00000 0.00001 2.89047 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83628 0.00000 0.00000 0.00001 0.00001 2.83629 R21 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 -0.00000 0.00000 0.00000 2.06735 R23 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 -0.00000 -0.00000 -0.00000 2.63903 R26 2.06130 0.00000 -0.00000 0.00000 0.00000 2.06130 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61704 -0.00000 -0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62829 R31 2.05009 -0.00000 0.00000 -0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 -0.00000 -0.00000 -0.00000 2.62063 R37 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 R38 2.04387 -0.00000 0.00000 -0.00000 -0.00000 2.04387 R39 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 -0.00000 0.00000 -0.00000 2.65301 R41 2.65230 0.00000 -0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61454 -0.00000 -0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05207 R45 2.61680 -0.00000 0.00000 -0.00000 -0.00000 2.61680 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R47 2.65385 0.00000 0.00000 0.00000 0.00000 2.65385 R48 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 -0.00000 -0.00000 -0.00000 2.65165 R50 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.695602D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748787 -1.473999 2.591887 2 9 0 -3.556545 -1.010289 1.735137 3 9 0 -6.956004 -0.992529 -1.492239 4 8 0 -0.810349 0.375847 -1.215121 5 7 0 -2.234207 1.998545 0.848003 6 7 0 1.595336 -1.030803 0.201911 7 7 0 -2.016765 2.782237 -0.242870 8 7 0 -3.910130 3.419599 0.835691 9 7 0 8.776985 0.626032 -1.724532 10 6 0 -1.520681 -0.153914 -0.118079 11 6 0 -0.845404 -1.511499 0.243110 12 6 0 -1.408737 0.829659 1.069349 13 6 0 -2.986973 -0.390809 -0.483396 14 6 0 -0.756453 -2.418315 -0.979499 15 6 0 0.511079 -1.322049 0.856924 16 6 0 -3.938713 -0.806563 0.447421 17 6 0 -3.444725 -0.188143 -1.787101 18 6 0 2.681757 -0.902525 1.038592 19 6 0 -5.273682 -1.015126 0.143714 20 6 0 -4.773799 -0.386190 -2.145915 21 6 0 -3.370379 2.384473 1.459649 22 6 0 2.405900 -1.105315 2.371969 23 6 0 -5.667861 -0.797288 -1.168776 24 6 0 3.989015 -0.576455 0.465696 25 6 0 -3.050607 3.614669 -0.193494 26 6 0 5.137271 -0.467026 1.266008 27 6 0 4.110763 -0.365810 -0.916592 28 6 0 6.366145 -0.158410 0.710274 29 6 0 5.335777 -0.056906 -1.483558 30 6 0 6.477006 0.049790 -0.674134 31 6 0 7.740049 0.366477 -1.251237 32 1 0 -1.489956 -1.978035 0.997443 33 1 0 -0.365338 1.144772 1.163414 34 1 0 -1.726663 0.376694 2.009542 35 1 0 -0.106973 -1.970800 -1.732984 36 1 0 -1.745213 -2.573829 -1.418805 37 1 0 -0.345581 -3.392043 -0.703789 38 1 0 -1.052924 1.316758 -1.281838 39 1 0 -2.721958 0.128403 -2.531634 40 1 0 -5.976932 -1.332713 0.903286 41 1 0 -5.118412 -0.226787 -3.160909 42 1 0 -3.748202 1.890502 2.344540 43 1 0 3.078144 -1.066629 3.217327 44 1 0 -3.175971 4.395621 -0.930233 45 1 0 5.071605 -0.627316 2.338010 46 1 0 3.223968 -0.448414 -1.535569 47 1 0 7.247691 -0.076957 1.337415 48 1 0 5.420460 0.104229 -2.553228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414174 0.000000 3 F 8.733596 4.687493 0.000000 4 O 4.510670 4.262275 6.302247 0.000000 5 N 4.898771 3.404213 6.059589 2.986135 0.000000 6 N 2.573917 5.375228 8.717627 3.126334 4.925422 7 N 5.813749 4.546063 6.340809 2.862067 1.360683 8 N 6.981192 4.534086 5.844953 4.804050 2.197331 9 N 9.353800 12.913668 15.817732 9.604117 11.390702 10 C 3.773199 2.883146 5.668714 1.410220 2.464856 11 C 2.838944 3.134906 6.373397 2.385318 3.822967 12 C 3.504265 2.905471 6.376071 2.404750 1.447996 13 C 4.958485 2.372774 4.139207 2.420925 2.836951 14 C 3.989020 4.146361 6.382022 2.804597 5.003217 15 C 1.757751 4.173011 7.834825 2.987038 4.308482 16 C 5.197775 1.358591 3.591783 3.734809 3.306727 17 C 6.197944 3.618645 3.614285 2.754121 3.631905 18 C 2.544736 6.277993 9.964920 4.348363 5.711325 19 C 6.517227 2.341198 2.346713 4.868529 4.337816 20 C 7.357245 4.115067 2.357320 4.141982 4.593478 21 C 5.756500 3.411005 5.742341 4.212212 1.346825 22 C 1.711817 5.997111 10.128675 5.040369 5.786797 23 C 7.468192 3.596628 1.342408 4.997380 4.865599 24 C 3.978109 7.663887 11.126547 5.173579 6.745760 25 C 6.934572 5.036449 6.177793 4.068470 2.088798 26 C 4.693692 8.723397 12.414966 6.499279 7.784116 27 C 4.984013 8.138466 11.099435 4.985631 6.997329 28 C 6.068439 10.011784 13.528727 7.449473 8.867777 29 C 6.297450 9.504858 12.327341 6.167187 8.183258 30 C 6.767667 10.373066 13.498202 7.314679 9.055373 31 C 8.187472 11.765498 14.760723 8.550480 10.322608 32 H 2.794329 2.398232 6.086659 3.301222 4.048387 33 H 3.184301 3.892937 7.420069 2.539038 2.078722 34 H 3.145162 2.312463 6.440749 3.352326 2.058441 35 H 4.436625 4.984977 6.922731 2.503931 5.190599 36 H 4.849259 3.958906 5.445938 3.100975 5.126806 37 H 3.967117 4.683098 7.076511 3.830726 5.918903 38 H 5.102963 4.559101 6.342194 0.973965 2.529127 39 H 6.392514 4.494273 4.501552 2.334241 3.893235 40 H 6.935894 2.579575 2.610143 5.839555 5.010821 41 H 8.311091 5.198517 2.597607 4.765361 5.416837 42 H 5.621740 2.970301 5.772584 4.857607 2.131544 43 H 2.446023 6.798467 11.084657 6.070231 6.574957 44 H 7.890595 6.039279 6.605804 4.672891 3.129699 45 H 4.412265 8.657662 12.628047 6.944672 7.905072 46 H 4.920797 7.549078 10.194595 4.130110 6.438998 47 H 6.764701 10.851765 14.511725 8.464779 9.718725 48 H 7.126538 10.010936 12.470182 6.378659 8.587825 6 7 8 9 10 6 N 0.000000 7 N 5.271090 0.000000 8 N 7.107595 2.270320 0.000000 9 N 7.617898 11.106286 13.240908 0.000000 10 C 3.252828 2.980379 4.403310 10.451361 0.000000 11 C 2.487967 4.477101 5.836045 10.051420 1.558683 12 C 3.638436 2.429852 3.608234 10.563909 1.545942 13 C 4.677264 3.326767 4.136594 11.872873 1.529571 14 C 2.975202 5.401552 6.879087 10.035416 2.540394 15 C 1.299799 4.944159 6.483114 8.876043 2.538350 16 C 5.544029 4.129150 4.244057 12.979164 2.567609 17 C 5.483472 3.639626 4.484578 12.248959 2.547303 18 C 1.377244 6.107023 7.885106 6.864630 4.422533 19 C 6.869282 5.017661 4.690937 14.269022 3.859434 20 C 6.818628 4.611047 4.911205 13.595069 3.840422 21 C 6.156650 2.211121 1.323685 12.680283 3.514828 22 C 2.317696 6.442858 7.920053 7.769788 4.745898 23 C 7.395088 5.196230 4.988952 14.525435 4.326313 24 C 2.450656 6.917534 8.860126 5.400716 5.556626 25 C 6.581910 1.328235 1.355010 12.295038 4.067994 26 C 3.741050 8.000917 9.856292 4.835868 6.807501 27 C 2.832073 6.921756 9.040715 4.838404 5.691721 28 C 4.876487 8.934711 10.882081 3.515079 7.930209 29 C 4.216655 7.978716 10.146516 3.516588 6.991778 30 C 5.076006 8.932883 11.023963 2.593317 8.019582 31 C 6.466957 10.101887 12.223072 1.169022 9.344302 32 H 3.324025 4.947333 5.917589 10.936197 2.138399 33 H 3.082509 2.717745 4.224664 9.601635 2.159544 34 H 4.035375 3.308196 3.924886 11.150431 2.202441 35 H 2.743222 5.334708 7.079442 9.255718 2.812039 36 H 4.020811 5.490356 6.759497 11.002238 2.756500 37 H 3.187931 6.413037 7.840566 10.020382 3.494194 38 H 3.837426 2.038645 4.131524 9.864086 1.932875 39 H 5.239757 3.574713 4.856192 11.537970 2.710722 40 H 7.610671 5.824896 5.182732 15.113576 4.721326 41 H 7.551783 5.214345 5.543364 13.995448 4.712514 42 H 6.455872 3.238481 2.154294 13.230138 3.899484 43 H 3.360466 7.262564 8.639120 7.730709 5.753884 44 H 7.313905 2.102197 2.147113 12.558418 4.908956 45 H 4.100021 8.278345 9.965242 5.639589 7.050867 46 H 2.451624 6.290744 8.454570 5.659164 4.960615 47 H 5.843656 9.823566 11.703615 3.494059 8.888686 48 H 4.848780 8.235399 10.465962 3.496467 7.360437 11 12 13 14 15 11 C 0.000000 12 C 2.545787 0.000000 13 C 2.523901 2.528120 0.000000 14 C 1.524796 3.895201 3.054853 0.000000 15 C 1.500902 2.891481 3.860057 2.486139 0.000000 16 C 3.179188 3.076492 1.394661 3.841956 4.498230 17 C 3.553800 3.652462 1.396517 3.585066 4.891319 18 C 3.666675 4.442246 5.891757 4.265161 2.218298 19 C 4.457118 4.381533 2.451953 4.861677 5.836637 20 C 4.733502 4.810391 2.440643 4.650713 6.150025 21 C 4.799381 2.533342 3.409488 5.987389 5.400675 22 C 3.907429 4.471286 6.143835 4.791324 2.435709 23 C 5.075392 5.079006 2.796807 5.175469 6.523659 24 C 4.929043 5.610461 7.042702 5.291550 3.578408 25 C 5.597422 3.470849 4.016459 6.502142 6.177392 26 C 6.158705 6.676098 8.310810 6.601955 4.722294 27 C 5.217385 5.986483 7.110987 5.282662 4.125224 28 C 7.352247 7.845635 9.431844 7.661195 5.971378 29 C 6.580594 7.265796 8.389278 6.553288 5.509641 30 C 7.542987 8.113745 9.476150 7.649034 6.310179 31 C 8.914588 9.449864 10.781098 8.945359 7.717089 32 H 1.096413 2.809789 2.636898 2.154106 2.110499 33 H 2.851876 1.093995 3.455859 4.176200 2.635764 34 H 2.731697 1.090971 2.896926 4.205681 3.036733 35 H 2.158978 4.170160 3.514577 1.090795 2.740527 36 H 2.167986 4.229404 2.680026 1.093079 3.440458 37 H 2.163998 4.700754 4.004114 1.092235 2.730306 38 H 3.219871 2.427334 2.700711 3.759000 3.739480 39 H 3.729603 3.896587 2.129576 3.571850 4.902924 40 H 5.176907 5.056860 3.427816 5.654805 6.488186 41 H 5.612168 5.724759 3.426225 5.346779 7.002411 42 H 4.941239 2.867856 3.712286 6.210129 5.538498 43 H 4.943491 5.323703 7.137067 5.843332 3.496650 44 H 6.457735 4.453934 4.810955 7.230921 7.034203 45 H 6.338879 6.762182 8.541484 6.941168 4.845066 46 H 4.566579 5.466354 6.299697 4.475877 3.721159 47 H 8.291779 8.707902 10.400106 8.655424 6.867537 48 H 7.049195 7.764486 8.672612 6.855225 6.145358 16 17 18 19 20 16 C 0.000000 17 C 2.370560 0.000000 18 C 6.647504 6.784443 0.000000 19 C 1.384874 2.785145 8.006403 0.000000 20 C 2.756714 1.390830 8.123608 2.426488 0.000000 21 C 3.395633 4.143099 6.899999 4.112362 4.758808 22 C 6.636811 7.236635 1.376632 7.996826 8.513313 23 C 2.366881 2.386570 8.637109 1.387609 1.386777 24 C 7.931088 7.777299 1.464054 9.278666 9.145689 25 C 4.554865 4.142015 7.401559 5.146918 4.773700 26 C 9.119148 9.113173 2.504182 10.485604 10.482226 27 C 8.176115 7.607546 2.480496 9.466449 8.969230 28 C 10.328567 10.123781 3.773091 11.685055 11.502523 29 C 9.502990 8.786727 3.757676 10.776215 10.136600 30 C 10.510872 9.986794 4.271329 11.827154 11.355035 31 C 11.859804 11.211330 5.695612 13.160999 12.568347 32 H 2.769708 3.844285 4.308318 3.996577 4.816461 33 H 4.133929 4.468202 3.673118 5.458643 5.721017 34 H 2.955247 4.205387 4.691835 4.242619 5.209113 35 H 4.559808 3.784361 4.074292 5.579444 4.945783 36 H 3.378975 2.952199 5.331990 4.161864 3.806151 37 H 4.573903 4.587290 4.289332 5.536621 5.542922 38 H 3.978267 2.870668 4.925186 5.028387 4.182293 39 H 3.351033 1.084861 6.558160 3.869940 2.150264 40 H 2.153830 3.867854 8.670425 1.082761 3.411900 41 H 3.840296 2.165657 8.884541 3.400900 1.083689 42 H 3.302956 4.635010 7.130980 3.951379 5.138031 43 H 7.548264 8.268244 2.220572 8.899592 9.533119 44 H 5.435295 4.670904 8.140000 5.901689 5.186199 45 H 9.208273 9.472978 2.734155 10.582547 10.821077 46 H 7.440734 6.678509 2.669553 8.680507 8.021264 47 H 11.245446 11.140140 4.649582 12.613083 12.519802 48 H 9.870540 8.903030 4.627658 11.085627 10.214173 21 22 23 24 25 21 C 0.000000 22 C 6.810018 0.000000 23 C 4.723414 8.821415 0.000000 24 C 7.994730 2.533736 9.796709 0.000000 25 C 2.085310 7.657240 5.221738 8.219266 0.000000 26 C 8.974890 3.015120 11.080980 1.403911 9.264542 27 C 8.317335 3.777308 9.791386 1.403536 8.225102 28 C 10.090971 4.397885 12.196568 2.425969 10.184701 29 C 9.508940 4.954637 11.033009 2.425550 9.245332 30 C 10.342860 5.214107 12.184416 2.807400 10.184046 31 C 11.613045 6.614147 13.458573 4.231695 11.318473 32 H 4.772955 4.222399 4.851964 5.680344 5.927251 33 H 3.264182 3.768721 6.109620 4.733902 3.892590 34 H 2.652426 4.405199 5.197401 5.996743 4.134088 35 H 6.309606 4.890218 5.711299 4.853401 6.498652 36 H 5.959146 5.810184 4.313441 6.357847 6.442278 37 H 6.870080 4.718057 5.939328 5.299430 7.528052 38 H 3.745178 5.583924 5.077363 5.662091 3.233515 39 H 4.630404 7.201549 3.375297 7.383629 4.210577 40 H 4.573962 8.513555 2.162324 10.004174 5.851742 41 H 5.587831 9.380823 2.143819 9.809168 5.276187 42 H 1.081568 6.844607 4.822104 8.335494 3.146586 43 H 7.522166 1.080758 9.787902 2.939630 8.432665 44 H 3.129544 8.504241 5.764783 8.832167 1.080920 45 H 9.006081 2.708435 11.298786 2.163365 9.506487 46 H 7.777017 4.045937 8.906226 2.146335 7.594742 47 H 10.900320 5.056754 13.176166 3.410038 11.046571 48 H 9.928824 5.899842 11.210722 3.409732 9.468395 26 27 28 29 30 26 C 0.000000 27 C 2.414064 0.000000 28 C 1.383551 2.788630 0.000000 29 C 2.787062 1.384750 2.425873 0.000000 30 C 2.413740 2.414667 1.404359 1.403195 0.000000 31 C 3.715603 3.717520 2.451662 2.452295 1.424295 32 H 6.802604 6.134399 8.069190 7.512438 8.389203 33 H 5.734730 5.161760 6.871425 6.399469 7.168908 34 H 6.955451 6.571842 8.213889 7.890996 8.637660 35 H 6.225542 4.586042 7.152308 5.774835 6.967978 36 H 7.682150 6.278536 8.727047 7.515285 8.662725 37 H 6.519010 5.390952 7.583088 6.633928 7.641648 38 H 6.927620 5.443170 7.822226 6.537824 7.659919 39 H 8.748949 7.038372 9.653282 8.127724 9.384957 40 H 11.153766 10.296040 12.400314 11.631942 12.629336 41 H 11.172930 9.499156 12.119645 10.589260 11.862305 42 H 9.255961 8.802798 10.448391 10.048154 10.819219 43 H 2.899513 4.318186 4.233335 5.311757 5.286031 44 H 9.878199 8.704476 10.699646 9.621903 10.589230 45 H 1.085907 3.403533 2.131954 3.872923 3.392143 46 H 3.392626 1.084602 3.873137 2.148422 3.401843 47 H 2.147353 3.873538 1.084926 3.407889 2.157858 48 H 3.872092 2.148214 3.407895 1.085049 2.156443 31 32 33 34 35 31 C 0.000000 32 H 9.785004 0.000000 33 H 8.493149 3.323287 0.000000 34 H 10.012563 2.573931 1.777381 0.000000 35 H 8.201871 3.060707 4.261768 4.705383 0.000000 36 H 9.931952 2.501676 4.732854 4.523218 1.773749 37 H 8.933285 2.490623 4.906071 4.844887 1.770905 38 H 8.844227 4.030109 2.545901 3.488672 3.450565 39 H 10.542756 4.290606 4.498894 4.655593 3.447121 40 H 13.988738 4.534122 6.139673 4.712819 6.466336 41 H 13.013026 5.790031 6.570591 6.213029 5.495005 42 H 12.133927 4.677598 3.659910 2.547638 6.692862 43 H 6.614773 5.160046 4.578911 5.160242 5.955507 44 H 11.640298 6.868921 4.780275 5.185996 7.112979 45 H 4.581584 6.831958 5.837836 6.879853 6.722768 46 H 4.597813 5.565696 4.765068 6.144702 3.667669 47 H 2.672109 8.948528 7.712400 9.010915 8.191768 48 H 2.672910 8.043441 6.954971 8.483778 5.960793 36 37 38 39 40 36 H 0.000000 37 H 1.771917 0.000000 38 H 3.954073 4.796591 0.000000 39 H 3.081311 4.624038 2.399970 0.000000 40 H 4.983966 6.207708 6.003359 4.952614 0.000000 41 H 4.463408 6.231870 4.737260 2.503026 4.298582 42 H 6.172923 6.983940 4.554593 5.285380 4.175351 43 H 6.857853 5.701280 6.556580 8.253474 9.349865 44 H 7.131550 8.289155 3.756374 4.580367 6.634831 45 H 8.023191 6.800159 7.375133 9.220856 11.163610 46 H 5.405903 4.700903 4.633791 6.056311 9.559632 47 H 9.731569 8.533117 8.814938 10.696056 13.291202 48 H 7.733420 6.992251 6.707560 8.142483 11.996368 41 42 43 44 45 41 H 0.000000 42 H 6.055605 0.000000 43 H 10.419730 7.490353 0.000000 44 H 5.487772 4.162596 9.281831 0.000000 45 H 11.585983 9.172157 2.222630 10.194794 0.000000 46 H 8.502127 8.314862 4.795151 8.049244 4.295391 47 H 13.159707 11.215831 4.679599 11.567148 2.457526 48 H 10.561566 10.547192 6.336928 9.744166 4.957930 46 47 48 46 H 0.000000 47 H 4.958060 0.000000 48 H 2.483067 4.302175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933612 0.0608060 0.0595337 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3817104000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000002 0.000008 -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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3499. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3415 3114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1626 1463. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 0.000000507 -0.000005284 -0.000000865 2 9 0.000000153 -0.000003484 -0.000002991 3 9 0.000003365 0.000002680 -0.000003823 4 8 0.000001563 0.000001747 0.000001487 5 7 0.000002030 -0.000007081 -0.000002215 6 7 0.000001002 -0.000000478 -0.000004212 7 7 0.000000197 0.000000121 0.000006505 8 7 -0.000002857 -0.000003663 0.000003252 9 7 0.000002538 0.000004420 0.000003920 10 6 -0.000002466 0.000001867 -0.000002239 11 6 -0.000001428 -0.000003457 -0.000002407 12 6 -0.000001186 -0.000002554 0.000002335 13 6 0.000002729 0.000001506 0.000000992 14 6 0.000000210 0.000002066 -0.000004079 15 6 -0.000001176 -0.000001404 -0.000000063 16 6 -0.000001422 0.000000224 -0.000003406 17 6 -0.000001467 0.000003053 -0.000004923 18 6 -0.000000911 -0.000002518 -0.000000110 19 6 0.000002338 -0.000001185 -0.000001365 20 6 0.000003940 0.000004697 -0.000002053 21 6 -0.000003051 0.000001597 0.000005672 22 6 -0.000000952 -0.000003677 -0.000001531 23 6 -0.000004352 0.000001417 -0.000004111 24 6 -0.000000468 -0.000000491 0.000001712 25 6 0.000000055 0.000001627 0.000008391 26 6 -0.000000526 -0.000002660 0.000003399 27 6 0.000001451 0.000002040 -0.000000789 28 6 0.000002210 -0.000000879 0.000003838 29 6 -0.000000870 0.000002877 -0.000000241 30 6 0.000000557 0.000002010 0.000002628 31 6 -0.000003502 0.000000078 0.000005594 32 1 0.000000425 -0.000000566 -0.000004841 33 1 -0.000000228 -0.000002484 0.000001647 34 1 -0.000000868 -0.000003508 0.000000121 35 1 0.000001145 0.000003083 -0.000003979 36 1 0.000001286 0.000002405 -0.000004756 37 1 0.000000366 0.000001625 -0.000005842 38 1 -0.000000087 0.000002513 0.000002004 39 1 0.000000559 0.000004479 -0.000000471 40 1 -0.000000964 -0.000001736 -0.000004767 41 1 0.000000891 0.000005490 -0.000002534 42 1 0.000000377 -0.000002290 0.000001998 43 1 -0.000001734 -0.000006171 -0.000000209 44 1 0.000000590 0.000000742 0.000007011 45 1 -0.000000656 -0.000003865 -0.000000002 46 1 0.000001018 0.000002789 0.000000698 47 1 -0.000001091 -0.000002395 0.000002872 48 1 0.000000764 0.000004679 0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008391 RMS 0.000002844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004636 RMS 0.000000842 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.52D-09 DEPred=-1.70D-09 R= 8.94D-01 Trust test= 8.94D-01 RLast= 4.14D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00109 0.00256 0.00481 0.00525 0.00546 Eigenvalues --- 0.00978 0.01019 0.01300 0.01475 0.01559 Eigenvalues --- 0.01592 0.01802 0.01857 0.02029 0.02041 Eigenvalues --- 0.02108 0.02119 0.02126 0.02144 0.02155 Eigenvalues --- 0.02171 0.02172 0.02205 0.02207 0.02213 Eigenvalues --- 0.02234 0.02243 0.02258 0.02268 0.02274 Eigenvalues --- 0.02372 0.02460 0.02610 0.02974 0.03896 Eigenvalues --- 0.04626 0.04885 0.05005 0.05167 0.05537 Eigenvalues --- 0.05609 0.05661 0.05686 0.05910 0.06605 Eigenvalues --- 0.06948 0.07873 0.08215 0.09389 0.11939 Eigenvalues --- 0.14676 0.15820 0.15965 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16047 0.16078 0.16180 0.16359 0.17008 Eigenvalues --- 0.17137 0.19105 0.19953 0.21946 0.22250 Eigenvalues --- 0.22676 0.23108 0.23484 0.23953 0.24155 Eigenvalues --- 0.24201 0.24317 0.24686 0.24977 0.25013 Eigenvalues --- 0.25051 0.25493 0.25833 0.25978 0.27322 Eigenvalues --- 0.27674 0.28041 0.29600 0.29907 0.31848 Eigenvalues --- 0.32267 0.33078 0.33628 0.33989 0.34365 Eigenvalues --- 0.34446 0.34519 0.34585 0.34880 0.35327 Eigenvalues --- 0.35352 0.35376 0.35447 0.35518 0.35567 Eigenvalues --- 0.35675 0.35850 0.35924 0.36406 0.36679 Eigenvalues --- 0.36791 0.40559 0.41435 0.41988 0.42236 Eigenvalues --- 0.42994 0.43464 0.44917 0.45142 0.46039 Eigenvalues --- 0.46684 0.46826 0.47063 0.47481 0.47650 Eigenvalues --- 0.48014 0.48248 0.48642 0.50456 0.51731 Eigenvalues --- 0.52435 0.53021 0.54262 0.55665 0.60036 Eigenvalues --- 0.61904 0.65204 1.22709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.78314325D-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= 1.09330225D-03 Quartic linear search produced a step of -0.10012. Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00001 -0.00001 3.32166 R2 3.23486 -0.00000 -0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 -0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57132 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73632 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54513 0.00000 0.00000 0.00000 0.00001 2.54514 R10 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45627 R11 2.60261 0.00000 0.00000 -0.00000 -0.00000 2.60261 R12 2.51000 0.00000 -0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56059 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94548 0.00000 0.00000 -0.00000 0.00000 2.94549 R17 2.92141 -0.00000 -0.00000 -0.00000 -0.00000 2.92141 R18 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R19 2.88145 -0.00000 -0.00000 -0.00000 -0.00000 2.88145 R20 2.83629 0.00000 -0.00000 0.00001 0.00000 2.83630 R21 2.07192 -0.00000 -0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 -0.00000 0.00000 0.00000 2.06735 R23 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63903 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06130 0.00000 -0.00000 0.00000 0.00000 2.06130 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62829 -0.00000 -0.00000 -0.00000 -0.00000 2.62829 R31 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 -0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 -0.00000 0.00000 0.00000 2.62221 R35 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04387 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 -0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05207 -0.00000 -0.00000 -0.00000 -0.00000 2.05206 R45 2.61680 -0.00000 0.00000 -0.00000 -0.00000 2.61680 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65385 0.00000 -0.00000 0.00000 0.00000 2.65386 R48 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R49 2.65165 0.00000 0.00000 0.00000 0.00000 2.65165 R50 2.05045 -0.00000 -0.00000 0.00000 0.00000 2.05045 R51 2.69153 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 -0.00000 -0.00000 0.00000 0.00000 1.55629 A2 1.86580 -0.00000 0.00000 -0.00000 -0.00000 1.86580 A3 2.09023 -0.00000 -0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A5 2.26895 0.00000 0.00000 0.00000 0.00000 2.26896 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77907 0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 -0.00000 -0.00000 0.00000 0.00000 1.86423 A10 1.89868 -0.00000 0.00000 -0.00001 -0.00001 1.89867 A11 1.93398 0.00000 -0.00000 0.00001 0.00001 1.93398 A12 1.92280 -0.00000 0.00000 -0.00000 -0.00000 1.92280 A13 1.91321 0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92986 -0.00000 -0.00000 0.00001 0.00000 1.92987 A15 1.93634 0.00000 -0.00000 0.00001 0.00001 1.93635 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00001 -0.00001 1.84975 A18 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92864 A19 1.91016 0.00000 -0.00000 0.00001 0.00001 1.91017 A20 1.87932 0.00000 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0.00000 -0.00000 -0.00000 3.14086 D101 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D102 0.00235 -0.00000 0.00000 -0.00001 -0.00001 0.00235 D103 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D104 -3.13912 -0.00000 0.00000 -0.00001 -0.00001 -3.13912 D105 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D106 0.00195 -0.00000 -0.00000 0.00000 0.00000 0.00195 D107 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00049 D108 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13862 0.00000 -0.00000 0.00001 0.00001 3.13862 D112 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D113 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D116 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D117 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D120 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.420719D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748776 -1.474037 2.591864 2 9 0 -3.556506 -1.010255 1.735131 3 9 0 -6.956002 -0.992580 -1.492209 4 8 0 -0.810348 0.375868 -1.215146 5 7 0 -2.234202 1.998550 0.847996 6 7 0 1.595327 -1.030806 0.201895 7 7 0 -2.016819 2.782219 -0.242903 8 7 0 -3.910112 3.419623 0.835760 9 7 0 8.776992 0.626048 -1.724477 10 6 0 -1.520682 -0.153898 -0.118105 11 6 0 -0.845414 -1.511488 0.243081 12 6 0 -1.408720 0.829670 1.069327 13 6 0 -2.986975 -0.390785 -0.483411 14 6 0 -0.756449 -2.418304 -0.979528 15 6 0 0.511068 -1.322051 0.856907 16 6 0 -3.938700 -0.806537 0.447421 17 6 0 -3.444740 -0.188146 -1.787118 18 6 0 2.681747 -0.902543 1.038579 19 6 0 -5.273667 -1.015124 0.143731 20 6 0 -4.773814 -0.386216 -2.145915 21 6 0 -3.370322 2.384518 1.459719 22 6 0 2.405890 -1.105353 2.371953 23 6 0 -5.667862 -0.797311 -1.168760 24 6 0 3.989008 -0.576465 0.465694 25 6 0 -3.050649 3.614663 -0.193477 26 6 0 5.137249 -0.467000 1.266024 27 6 0 4.110774 -0.365852 -0.916599 28 6 0 6.366127 -0.158380 0.710303 29 6 0 5.335792 -0.056944 -1.483552 30 6 0 6.477005 0.049787 -0.674110 31 6 0 7.740052 0.366477 -1.251198 32 1 0 -1.489975 -1.978020 0.997409 33 1 0 -0.365318 1.144785 1.163352 34 1 0 -1.726614 0.376710 2.009533 35 1 0 -0.106955 -1.970791 -1.733002 36 1 0 -1.745202 -2.573816 -1.418849 37 1 0 -0.345584 -3.392031 -0.703810 38 1 0 -1.052959 1.316769 -1.281884 39 1 0 -2.721983 0.128396 -2.531662 40 1 0 -5.976909 -1.332712 0.903311 41 1 0 -5.118439 -0.226836 -3.160909 42 1 0 -3.748081 1.890589 2.344658 43 1 0 3.078134 -1.066690 3.217312 44 1 0 -3.176053 4.395593 -0.930233 45 1 0 5.071567 -0.627259 2.338029 46 1 0 3.223991 -0.448483 -1.535588 47 1 0 7.247661 -0.076897 1.337456 48 1 0 5.420490 0.104166 -2.553226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414129 0.000000 3 F 8.733559 4.687495 0.000000 4 O 4.510692 4.262259 6.302259 0.000000 5 N 4.898785 3.404174 6.059605 2.986136 0.000000 6 N 2.573918 5.375185 8.717608 3.126342 4.925417 7 N 5.813788 4.545999 6.340773 2.862054 1.360681 8 N 6.981193 4.534062 5.845034 4.804082 2.197334 9 N 9.353791 12.913618 15.817743 9.604119 11.390687 10 C 3.773214 2.883124 5.668708 1.410222 2.464851 11 C 2.838948 3.134879 6.373365 2.385324 3.822960 12 C 3.504279 2.905443 6.376080 2.404745 1.447994 13 C 4.958487 2.372769 4.139203 2.420929 2.836941 14 C 3.989008 4.146359 6.382005 2.804606 5.003218 15 C 1.757749 4.172967 7.834797 2.987051 4.308477 16 C 5.197752 1.358591 3.591780 3.734809 3.306703 17 C 6.197949 3.618644 3.614284 2.754139 3.631923 18 C 2.544735 6.277944 9.964899 4.348372 5.711323 19 C 6.517191 2.341201 2.346712 4.868534 4.337807 20 C 7.357235 4.115067 2.357319 4.142000 4.593500 21 C 5.756489 3.411011 5.742454 4.212249 1.346828 22 C 1.711817 5.997062 10.128647 5.040386 5.786805 23 C 7.468165 3.596630 1.342406 4.997393 4.865611 24 C 3.978107 7.663839 11.126535 5.173586 6.745754 25 C 6.934597 5.036396 6.177797 4.068483 2.088798 26 C 4.693684 8.723334 12.414943 6.499273 7.784084 27 C 4.984016 8.138434 11.099444 4.985652 6.997350 28 C 6.068431 10.011723 13.528713 7.449468 8.867748 29 C 6.297451 9.504824 12.327355 6.167204 8.183274 30 C 6.767661 10.373016 13.498203 7.314682 9.055363 31 C 8.187463 11.765448 14.760729 8.550481 10.322597 32 H 2.794332 2.398198 6.086604 3.301224 4.048370 33 H 3.184349 3.892917 7.420071 2.539004 2.078723 34 H 3.145144 2.312460 6.440780 3.352327 2.058441 35 H 4.436610 4.984975 6.922740 2.503945 5.190606 36 H 4.849254 3.958931 5.445927 3.100981 5.126815 37 H 3.967089 4.683087 7.076480 3.830735 5.918897 38 H 5.103016 4.559074 6.342180 0.973965 2.529139 39 H 6.392533 4.494271 4.501551 2.334267 3.893262 40 H 6.935850 2.579584 2.610140 5.839559 5.010810 41 H 8.311085 5.198518 2.597607 4.765385 5.416871 42 H 5.621703 2.970373 5.772778 4.857660 2.131545 43 H 2.446022 6.798418 11.084627 6.070252 6.574972 44 H 7.890628 6.039213 6.605774 4.672893 3.129696 45 H 4.412254 8.657587 12.628009 6.944656 7.905019 46 H 4.920804 7.549061 10.194615 4.130149 6.439046 47 H 6.764691 10.851697 14.511704 8.464768 9.718682 48 H 7.126541 10.010913 12.470211 6.378685 8.587858 6 7 8 9 10 6 N 0.000000 7 N 5.271110 0.000000 8 N 7.107600 2.270321 0.000000 9 N 7.617899 11.106326 13.240902 0.000000 10 C 3.252827 2.980353 4.403327 10.451356 0.000000 11 C 2.487965 4.477085 5.836052 10.051420 1.558684 12 C 3.638421 2.429851 3.608237 10.563878 1.545941 13 C 4.677261 3.326710 4.136618 11.872873 1.529568 14 C 2.975191 5.401535 6.879117 10.035414 2.540401 15 C 1.299801 4.944171 6.483114 8.876042 2.538354 16 C 5.544009 4.129085 4.244061 12.979147 2.567600 17 C 5.483478 3.639591 4.484647 12.248982 2.547307 18 C 1.377243 6.107060 7.885104 6.864625 4.422533 19 C 6.869259 5.017605 4.690967 14.269011 3.859426 20 C 6.818627 4.611015 4.911290 13.595096 3.840423 21 C 6.156641 2.211121 1.323684 12.680242 3.514861 22 C 2.317698 6.442906 7.920050 7.769776 4.745907 23 C 7.395075 5.196187 4.989020 14.525445 4.326310 24 C 2.450658 6.917574 8.860123 5.400711 5.556624 25 C 6.581930 1.328237 1.355008 12.295075 4.067989 26 C 3.741051 8.000936 9.856253 4.835863 6.807488 27 C 2.832078 6.921821 9.040753 4.838400 5.691733 28 C 4.876488 8.934736 10.882047 3.515075 7.930198 29 C 4.216659 7.978780 10.146550 3.516587 6.991787 30 C 5.076007 8.932926 11.023961 2.593316 8.019578 31 C 6.466956 10.101930 12.223069 1.169023 9.344297 32 H 3.324025 4.947303 5.917579 10.936198 2.138396 33 H 3.082487 2.717756 4.224662 9.601587 2.159531 34 H 4.035338 3.308196 3.924886 11.150369 2.202452 35 H 2.743203 5.334705 7.079485 9.255709 2.812049 36 H 4.020799 5.490331 6.759542 11.002232 2.756510 37 H 3.187918 6.413020 7.840585 10.020385 3.494197 38 H 3.837464 2.038639 4.131554 9.864123 1.932875 39 H 5.239776 3.574696 4.856270 11.538008 2.710732 40 H 7.610643 5.824841 5.182750 15.113556 4.721318 41 H 7.551787 5.214328 5.543472 13.995490 4.712519 42 H 6.455850 3.238478 2.154292 13.230055 3.899542 43 H 3.360468 7.262625 8.639119 7.730694 5.753895 44 H 7.313932 2.102195 2.147112 12.558486 4.908938 45 H 4.100020 8.278343 9.965171 5.639584 7.050845 46 H 2.451631 6.290831 8.454642 5.659162 4.960641 47 H 5.843657 9.823577 11.703558 3.494055 8.888669 48 H 4.848786 8.235479 10.466022 3.496468 7.360454 11 12 13 14 15 11 C 0.000000 12 C 2.545784 0.000000 13 C 2.523896 2.528121 0.000000 14 C 1.524796 3.895202 3.054867 0.000000 15 C 1.500904 2.891472 3.860054 2.486135 0.000000 16 C 3.179171 3.076482 1.394661 3.841965 4.498208 17 C 3.553792 3.652479 1.396518 3.585068 4.891322 18 C 3.666674 4.442232 5.891754 4.265147 2.218296 19 C 4.457092 4.381531 2.451952 4.861675 5.836608 20 C 4.733484 4.810407 2.440642 4.650706 6.150017 21 C 4.799399 2.533346 3.409548 5.987433 5.400669 22 C 3.907432 4.471286 6.143835 4.791311 2.435708 23 C 5.075367 5.079015 2.796805 5.175461 6.523638 24 C 4.929043 5.610442 7.042700 5.291541 3.578409 25 C 5.597417 3.470849 4.016433 6.502148 6.177401 26 C 6.158704 6.676058 8.310798 6.601952 4.722292 27 C 5.217389 5.986484 7.111000 5.282649 4.125230 28 C 7.352246 7.845596 9.431834 7.661193 5.971377 29 C 6.580598 7.265790 8.389290 6.553279 5.509646 30 C 7.542986 8.113719 9.476149 7.649027 6.310179 31 C 8.914586 9.449836 10.781097 8.945353 7.717088 32 H 1.096412 2.809786 2.636883 2.154110 2.110499 33 H 2.851873 1.093995 3.455849 4.176185 2.635762 34 H 2.731695 1.090971 2.896952 4.205688 3.036702 35 H 2.158978 4.170158 3.514600 1.090796 2.740520 36 H 2.167988 4.229415 2.680050 1.093078 3.440456 37 H 2.163995 4.700748 4.004123 1.092234 2.730295 38 H 3.219880 2.427348 2.700688 3.759003 3.739516 39 H 3.729602 3.896609 2.129578 3.571852 4.902940 40 H 5.176882 5.056857 3.427816 5.654803 6.488152 41 H 5.612150 5.724781 3.426225 5.346767 7.002407 42 H 4.941278 2.867861 3.712401 6.210204 5.538484 43 H 4.943493 5.323709 7.137068 5.843317 3.496648 44 H 6.457721 4.453932 4.810906 7.230913 7.034216 45 H 6.338875 6.762127 8.541461 6.941167 4.845060 46 H 4.566585 5.466376 6.299723 4.475858 3.721170 47 H 8.291778 8.707852 10.400090 8.655425 6.867534 48 H 7.049200 7.764493 8.672634 6.855214 6.145366 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647481 6.784451 0.000000 19 C 1.384873 2.785147 8.006375 0.000000 20 C 2.756715 1.390829 8.123607 2.426491 0.000000 21 C 3.395679 4.143197 6.899976 4.112434 4.758923 22 C 6.636787 7.236644 1.376632 7.996794 8.513310 23 C 2.366881 2.386570 8.637094 1.387611 1.386777 24 C 7.931067 7.777311 1.464054 9.278644 9.145696 25 C 4.554822 4.142023 7.401586 5.146888 4.773714 26 C 9.119115 9.113176 2.504181 10.485569 10.482225 27 C 8.176111 7.607574 2.480499 9.466446 8.969256 28 C 10.328537 10.123790 3.773089 11.685026 11.502530 29 C 9.502986 8.786757 3.757677 10.776214 10.136631 30 C 10.510853 9.986813 4.271325 11.827138 11.355054 31 C 11.859786 11.211351 5.695607 13.160985 12.568369 32 H 2.769678 3.844261 4.308318 3.996531 4.816423 33 H 4.133918 4.468201 3.673108 5.458638 5.721018 34 H 2.955265 4.205422 4.691789 4.242641 5.209149 35 H 4.559825 3.784384 4.074270 5.579457 4.945801 36 H 3.379004 2.952198 5.331978 4.161880 3.806141 37 H 4.573904 4.587288 4.289313 5.536607 5.542907 38 H 3.978244 2.870652 4.925233 5.028367 4.182280 39 H 3.351035 1.084860 6.558182 3.869943 2.150264 40 H 2.153831 3.867857 8.670390 1.082761 3.411901 41 H 3.840297 2.165657 8.884548 3.400903 1.083689 42 H 3.303079 4.635162 7.130926 3.951539 5.138211 43 H 7.548240 8.268255 2.220573 8.899558 9.533118 44 H 5.435230 4.670879 8.140042 5.901631 5.186176 45 H 9.208228 9.472969 2.734153 10.582498 10.821062 46 H 7.440744 6.678549 2.669557 8.680518 8.021301 47 H 11.245409 11.140143 4.649580 12.613046 12.519802 48 H 9.870547 8.903071 4.627660 11.085639 10.214217 21 22 23 24 25 21 C 0.000000 22 C 6.809993 0.000000 23 C 4.723519 8.821395 0.000000 24 C 7.994701 2.533734 9.796701 0.000000 25 C 2.085307 7.657272 5.221734 8.219297 0.000000 26 C 8.974822 3.015111 11.080961 1.403911 9.264545 27 C 8.317344 3.777309 9.791398 1.403538 8.225168 28 C 10.090906 4.397876 12.196557 2.425968 10.184711 29 C 9.508943 4.954635 11.033024 2.425550 9.245398 30 C 10.342825 5.214099 12.184418 2.807396 10.184083 31 C 11.613008 6.614136 13.458579 4.231688 11.318512 32 H 4.772963 4.222402 4.851917 5.680346 5.927227 33 H 3.264172 3.768744 6.109620 4.733877 3.892594 34 H 2.652426 4.405162 5.197433 5.996692 4.134086 35 H 6.309655 4.890198 5.711314 4.853383 6.498674 36 H 5.959215 5.810175 4.313441 6.357837 6.442283 37 H 6.870110 4.718032 5.939309 5.299419 7.528053 38 H 3.745216 5.583981 5.077347 5.662138 3.233530 39 H 4.630502 7.201574 3.375298 7.383657 4.210604 40 H 4.574023 8.513514 2.162323 10.004145 5.851706 41 H 5.587959 9.380826 2.143820 9.809184 5.276223 42 H 1.081567 6.844543 4.822289 8.335431 3.146581 43 H 7.522137 1.080758 9.787882 2.939628 8.432706 44 H 3.129541 8.504289 5.764743 8.832218 1.080919 45 H 9.005982 2.708424 11.298753 2.163366 9.506462 46 H 7.777064 4.045942 8.906250 2.146337 7.594836 47 H 10.900233 5.056743 13.176147 3.410038 11.046564 48 H 9.928852 5.899842 11.210752 3.409733 9.468485 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383551 2.788632 0.000000 29 C 2.787066 1.384748 2.425878 0.000000 30 C 2.413739 2.414664 1.404360 1.403195 0.000000 31 C 3.715599 3.717515 2.451659 2.452293 1.424293 32 H 6.802605 6.134403 8.069192 7.512442 8.389204 33 H 5.734687 5.161746 6.871379 6.399446 7.168868 34 H 6.955377 6.571814 8.213816 7.890961 8.637603 35 H 6.225530 4.586020 7.152298 5.774818 6.967964 36 H 7.682145 6.278521 8.727043 7.515271 8.662715 37 H 6.519012 5.390934 7.583092 6.633915 7.641644 38 H 6.927651 5.443233 7.822258 6.537882 7.659960 39 H 8.748969 7.038415 9.653307 8.127769 9.384992 40 H 11.153723 10.296030 12.400276 11.631934 12.629312 41 H 11.172939 9.499191 12.119663 10.589303 11.862336 42 H 9.255850 8.802779 10.448282 10.048125 10.819145 43 H 2.899502 4.318187 4.233323 5.311755 5.286021 44 H 9.878226 8.704562 10.699683 9.621993 10.589294 45 H 1.085906 3.403536 2.131953 3.872926 3.392142 46 H 3.392629 1.084601 3.873139 2.148421 3.401840 47 H 2.147352 3.873541 1.084925 3.407893 2.157860 48 H 3.872096 2.148213 3.407900 1.085049 2.156445 31 32 33 34 35 31 C 0.000000 32 H 9.785003 0.000000 33 H 8.493105 3.323296 0.000000 34 H 10.012504 2.573936 1.777382 0.000000 35 H 8.201858 3.060709 4.261741 4.705383 0.000000 36 H 9.931942 2.501683 4.732847 4.523246 1.773749 37 H 8.933282 2.490623 4.906056 4.844882 1.770906 38 H 8.844266 4.030110 2.545900 3.488688 3.450576 39 H 10.542791 4.290591 4.498894 4.655628 3.447146 40 H 13.988715 4.534077 6.139671 4.712839 6.466348 41 H 13.013063 5.789992 6.570597 6.213068 5.495022 42 H 12.133849 4.677634 3.659889 2.547639 6.692934 43 H 6.614759 5.160049 4.578945 5.160207 5.955485 44 H 11.640367 6.868887 4.780281 5.185993 7.112991 45 H 4.581580 6.831958 5.837784 6.879762 6.722757 46 H 4.597808 5.565701 4.765073 6.144698 3.667641 47 H 2.672108 8.948530 7.712346 9.010830 8.191760 48 H 2.672910 8.043446 6.954956 8.483757 5.960777 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954062 4.796597 0.000000 39 H 3.081299 4.624038 2.399961 0.000000 40 H 4.983985 6.207693 6.003341 4.952617 0.000000 41 H 4.463386 6.231849 4.737254 2.503027 4.298583 42 H 6.173040 6.983997 4.554641 5.285517 4.175502 43 H 6.857841 5.701250 6.556643 8.253502 9.349821 44 H 7.131532 8.289145 3.756374 4.580363 6.634768 45 H 8.023189 6.800168 7.375150 9.220864 11.163552 46 H 5.405881 4.700872 4.633874 6.056366 9.559636 47 H 9.731568 8.533127 8.814962 10.696076 13.291155 48 H 7.733405 6.992235 6.707627 8.142538 11.996373 41 42 43 44 45 41 H 0.000000 42 H 6.055794 0.000000 43 H 10.419735 7.490275 0.000000 44 H 5.487771 4.162592 9.281892 0.000000 45 H 11.585978 9.172011 2.222615 10.194793 0.000000 46 H 8.502173 8.314887 4.795155 8.049354 4.295394 47 H 13.159720 11.215694 4.679584 11.567169 2.457525 48 H 10.561623 10.547192 6.336927 9.744281 4.957933 46 47 48 46 H 0.000000 47 H 4.958062 0.000000 48 H 2.483066 4.302179 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933605 0.0608060 0.0595338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3818866423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000001 -0.000003 0.000003 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3415 3114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1592 1003. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 5 cycles NFock= 5 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 0.000000199 -0.000004666 -0.000000521 2 9 -0.000001135 -0.000003056 -0.000002443 3 9 0.000001963 0.000002684 -0.000004185 4 8 0.000000199 0.000000079 0.000001514 5 7 0.000000687 -0.000003202 0.000001509 6 7 0.000000438 0.000000191 -0.000002452 7 7 -0.000001382 0.000000818 0.000005910 8 7 -0.000000167 -0.000001695 0.000005716 9 7 0.000001845 0.000003675 0.000004061 10 6 -0.000001537 0.000001717 -0.000002257 11 6 0.000000095 -0.000002685 -0.000001650 12 6 0.000000527 -0.000001758 0.000001687 13 6 0.000002394 0.000000687 -0.000000703 14 6 0.000000262 0.000002748 -0.000004047 15 6 -0.000001274 -0.000001966 -0.000002808 16 6 -0.000000499 -0.000000558 -0.000003635 17 6 -0.000000445 0.000003165 -0.000002737 18 6 0.000000200 -0.000002285 -0.000000324 19 6 0.000000635 -0.000000803 -0.000002747 20 6 0.000003054 0.000004449 -0.000002290 21 6 -0.000002735 -0.000001746 0.000003365 22 6 -0.000001477 -0.000004075 -0.000001437 23 6 -0.000002130 0.000001468 -0.000002893 24 6 -0.000000791 -0.000000709 0.000000907 25 6 0.000000332 0.000000293 0.000005127 26 6 -0.000001130 -0.000002532 0.000002460 27 6 0.000000687 0.000001679 0.000001458 28 6 0.000001745 -0.000000818 0.000002461 29 6 -0.000000095 0.000002879 0.000000418 30 6 0.000000254 0.000001325 0.000003206 31 6 -0.000001265 0.000001756 0.000004914 32 1 0.000000508 -0.000001095 -0.000005029 33 1 -0.000000291 -0.000002088 0.000002532 34 1 -0.000001067 -0.000003950 -0.000000363 35 1 0.000000834 0.000002962 -0.000003748 36 1 0.000000653 0.000002433 -0.000005018 37 1 0.000000440 0.000001245 -0.000006006 38 1 0.000000031 0.000002570 0.000002406 39 1 0.000000816 0.000004487 -0.000000758 40 1 -0.000000628 -0.000001760 -0.000004703 41 1 0.000000906 0.000005534 -0.000002233 42 1 -0.000000393 -0.000003658 0.000002197 43 1 -0.000001703 -0.000006107 -0.000000351 44 1 0.000000467 0.000001229 0.000006967 45 1 -0.000000755 -0.000003965 0.000000348 46 1 0.000000583 0.000002757 0.000000611 47 1 -0.000000848 -0.000002348 0.000002690 48 1 0.000000995 0.000004691 0.000002873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006967 RMS 0.000002544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001953 RMS 0.000000452 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= -6.65D-10 DEPred=-5.42D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.38D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00108 0.00260 0.00409 0.00484 0.00538 Eigenvalues --- 0.00930 0.00998 0.01310 0.01526 0.01564 Eigenvalues --- 0.01582 0.01802 0.01858 0.02029 0.02041 Eigenvalues --- 0.02100 0.02119 0.02126 0.02144 0.02156 Eigenvalues --- 0.02171 0.02172 0.02205 0.02208 0.02213 Eigenvalues --- 0.02235 0.02243 0.02258 0.02267 0.02275 Eigenvalues --- 0.02376 0.02459 0.02468 0.03126 0.03935 Eigenvalues --- 0.04728 0.04891 0.05064 0.05447 0.05608 Eigenvalues --- 0.05638 0.05683 0.05903 0.05981 0.06563 Eigenvalues --- 0.06979 0.07950 0.08328 0.09387 0.12340 Eigenvalues --- 0.14676 0.15813 0.15953 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16027 0.16054 0.16171 0.16349 0.17068 Eigenvalues --- 0.17850 0.19143 0.20338 0.21984 0.22270 Eigenvalues --- 0.22749 0.23188 0.23574 0.23956 0.24133 Eigenvalues --- 0.24208 0.24219 0.24687 0.24918 0.24993 Eigenvalues --- 0.25017 0.25298 0.25938 0.26147 0.27223 Eigenvalues --- 0.27729 0.28286 0.29708 0.30283 0.32018 Eigenvalues --- 0.32319 0.33062 0.33652 0.34046 0.34368 Eigenvalues --- 0.34444 0.34566 0.34608 0.34882 0.35331 Eigenvalues --- 0.35358 0.35377 0.35436 0.35527 0.35594 Eigenvalues --- 0.35686 0.35839 0.35942 0.36263 0.36656 Eigenvalues --- 0.36922 0.41138 0.41468 0.42015 0.42243 Eigenvalues --- 0.43024 0.43318 0.44968 0.45505 0.46122 Eigenvalues --- 0.46336 0.46753 0.47059 0.47321 0.47505 Eigenvalues --- 0.48023 0.48566 0.49297 0.50810 0.51803 Eigenvalues --- 0.52567 0.53041 0.54321 0.55399 0.59886 Eigenvalues --- 0.61836 0.64225 1.22417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.74529646D-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= 1.07766723D-03 Quartic linear search produced a step of 0.21403. Iteration 1 RMS(Cart)= 0.00005893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32166 0.00000 -0.00000 0.00000 -0.00000 3.32166 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 -0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 -0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 0.00000 -0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60261 0.00000 -0.00000 0.00000 0.00000 2.60261 R12 2.51000 -0.00000 0.00000 -0.00000 0.00000 2.51000 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56059 0.00000 -0.00000 -0.00000 -0.00000 2.56059 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 -0.00000 0.00000 0.00000 2.92141 R18 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R19 2.88145 -0.00000 -0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 -0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 -0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06130 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 -0.00000 -0.00000 -0.00000 2.61703 R30 2.62829 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 0.00000 2.76666 R34 2.62221 0.00000 0.00000 0.00000 0.00000 2.62221 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 -0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 -0.00000 -0.00000 -0.00000 2.05206 R45 2.61680 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 0.00000 -0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R49 2.65165 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 -0.00000 -0.00000 -0.00000 2.69152 A1 1.55629 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86580 -0.00000 -0.00000 -0.00001 -0.00001 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A5 2.26896 0.00000 0.00000 0.00001 0.00001 2.26896 A6 1.95277 -0.00000 -0.00000 -0.00000 -0.00000 1.95277 A7 1.77907 0.00000 -0.00000 0.00000 0.00000 1.77908 A8 1.78437 -0.00000 -0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00001 -0.00000 1.86422 A10 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A11 1.93398 -0.00000 0.00000 -0.00001 -0.00000 1.93398 A12 1.92280 -0.00000 -0.00000 -0.00000 -0.00000 1.92280 A13 1.91321 0.00000 -0.00000 0.00000 0.00000 1.91321 A14 1.92987 -0.00000 0.00000 0.00001 0.00001 1.92988 A15 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A16 1.95668 0.00000 0.00000 -0.00000 0.00000 1.95668 A17 1.84975 0.00000 -0.00000 -0.00000 -0.00000 1.84975 A18 1.92864 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 -0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 -0.00000 0.00000 0.00000 1.93360 A22 1.90111 -0.00000 0.00000 0.00000 0.00000 1.90111 A23 1.87630 -0.00000 0.00000 -0.00000 -0.00000 1.87630 A24 1.89478 -0.00000 -0.00000 -0.00000 -0.00001 1.89478 A25 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A27 2.14235 0.00000 -0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02934 -0.00000 0.00000 -0.00000 -0.00000 2.02934 A30 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A31 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92807 A33 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11178 -0.00000 0.00000 -0.00000 0.00000 2.11178 A38 2.18474 0.00000 -0.00000 -0.00000 -0.00000 2.18473 A39 2.07754 0.00000 -0.00000 0.00000 0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 0.00000 0.00000 0.00000 0.00000 2.16079 A42 2.13341 -0.00000 -0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A44 2.09572 -0.00000 0.00000 -0.00000 0.00000 2.09572 A45 2.00053 0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07988 0.00000 0.00000 0.00000 0.00000 2.07989 A47 2.20277 -0.00000 -0.00000 -0.00000 -0.00000 2.20277 A48 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12360 -0.00000 -0.00000 -0.00000 -0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A53 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 0.00000 0.00000 -0.00000 0.00000 1.93264 A55 2.13575 -0.00000 -0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 -0.00000 -0.00000 0.00000 -0.00000 2.21476 A57 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A58 2.10523 -0.00000 -0.00000 -0.00000 -0.00000 2.10523 A59 2.24939 0.00000 0.00000 0.00000 0.00000 2.24939 A60 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06880 A61 2.08516 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A63 2.12303 0.00000 -0.00000 0.00000 -0.00000 2.12303 A64 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 -0.00000 0.00000 -0.00000 -0.00000 2.01722 A67 2.11499 -0.00000 -0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A70 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A71 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 A72 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A73 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A75 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A78 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09470 A79 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08653 0.00000 0.00000 0.00000 0.00000 2.08654 A82 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09716 A83 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A84 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 -0.00000 -0.00000 -0.00001 -0.00001 3.14195 D1 0.00758 -0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12625 0.00000 -0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D4 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D5 -2.86510 0.00000 -0.00001 -0.00003 -0.00004 -2.86513 D6 -0.78997 -0.00000 -0.00001 -0.00003 -0.00004 -0.79001 D7 1.33513 -0.00000 -0.00001 -0.00002 -0.00003 1.33510 D8 3.00406 0.00000 0.00000 0.00002 0.00003 3.00409 D9 0.01705 -0.00000 -0.00000 -0.00000 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-3.14056 D119 3.14086 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D121 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.421053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748772 -1.474111 2.591843 2 9 0 -3.556533 -1.010167 1.735140 3 9 0 -6.956004 -0.992571 -1.492225 4 8 0 -0.810353 0.375843 -1.215166 5 7 0 -2.234177 1.998540 0.848002 6 7 0 1.595316 -1.030819 0.201880 7 7 0 -2.016847 2.782188 -0.242921 8 7 0 -3.910038 3.419677 0.835866 9 7 0 8.776973 0.626117 -1.724444 10 6 0 -1.520685 -0.153911 -0.118119 11 6 0 -0.845425 -1.511509 0.243062 12 6 0 -1.408695 0.829656 1.069312 13 6 0 -2.986979 -0.390783 -0.483421 14 6 0 -0.756458 -2.418319 -0.979550 15 6 0 0.511059 -1.322083 0.856891 16 6 0 -3.938716 -0.806489 0.447420 17 6 0 -3.444733 -0.188182 -1.787139 18 6 0 2.681736 -0.902570 1.038567 19 6 0 -5.273682 -1.015074 0.143729 20 6 0 -4.773807 -0.386248 -2.145936 21 6 0 -3.370240 2.384561 1.459801 22 6 0 2.405882 -1.105413 2.371937 23 6 0 -5.667866 -0.797303 -1.168773 24 6 0 3.988995 -0.576469 0.465692 25 6 0 -3.050646 3.614667 -0.193439 26 6 0 5.137218 -0.466929 1.266038 27 6 0 4.110778 -0.365910 -0.916609 28 6 0 6.366096 -0.158292 0.710326 29 6 0 5.335793 -0.056986 -1.483555 30 6 0 6.476989 0.049817 -0.674096 31 6 0 7.740034 0.366524 -1.251175 32 1 0 -1.489989 -1.978036 0.997386 33 1 0 -0.365288 1.144764 1.163310 34 1 0 -1.726567 0.376700 2.009527 35 1 0 -0.106957 -1.970807 -1.733020 36 1 0 -1.745209 -2.573827 -1.418876 37 1 0 -0.345598 -3.392048 -0.703831 38 1 0 -1.052984 1.316738 -1.281920 39 1 0 -2.721969 0.128327 -2.531689 40 1 0 -5.976935 -1.332626 0.903313 41 1 0 -5.118425 -0.226901 -3.160938 42 1 0 -3.747943 1.890673 2.344787 43 1 0 3.078126 -1.066778 3.217297 44 1 0 -3.176075 4.395586 -0.930202 45 1 0 5.071522 -0.627134 2.338049 46 1 0 3.224008 -0.448598 -1.535609 47 1 0 7.247616 -0.076749 1.337491 48 1 0 5.420505 0.104082 -2.553234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414163 0.000000 3 F 8.733559 4.687493 0.000000 4 O 4.510711 4.262256 6.302249 0.000000 5 N 4.898803 3.404109 6.059625 2.986148 0.000000 6 N 2.573921 5.375207 8.717598 3.126333 4.925394 7 N 5.813829 4.545912 6.340728 2.862059 1.360680 8 N 6.981198 4.534002 5.845156 4.804134 2.197336 9 N 9.353786 12.913618 15.817732 9.604105 11.390630 10 C 3.773229 2.883127 5.668704 1.410221 2.464854 11 C 2.838950 3.134924 6.373358 2.385321 3.822961 12 C 3.504299 2.905423 6.376097 2.404745 1.447995 13 C 4.958496 2.372770 4.139202 2.420922 2.836946 14 C 3.988996 4.146426 6.382003 2.804596 5.003223 15 C 1.757748 4.172998 7.834791 2.987056 4.308473 16 C 5.197769 1.358591 3.591779 3.734803 3.306676 17 C 6.197949 3.618646 3.614282 2.754131 3.631965 18 C 2.544735 6.277960 9.964890 4.348372 5.711301 19 C 6.517202 2.341199 2.346712 4.868527 4.337795 20 C 7.357232 4.115067 2.357318 4.141990 4.593539 21 C 5.756486 3.410967 5.742576 4.212294 1.346830 22 C 1.711816 5.997081 10.128642 5.040397 5.786800 23 C 7.468169 3.596630 1.342404 4.997385 4.865628 24 C 3.978106 7.663850 11.126526 5.173580 6.745718 25 C 6.934626 5.036311 6.177808 4.068516 2.088801 26 C 4.693681 8.723329 12.414924 6.499250 7.784007 27 C 4.984017 8.138457 11.099445 4.985666 6.997352 28 C 6.068428 10.011718 13.528695 7.449446 8.867671 29 C 6.297451 9.504842 12.327355 6.167211 8.183264 30 C 6.767657 10.373020 13.498192 7.314670 9.055314 31 C 8.187458 11.765448 14.760717 8.550468 10.322544 32 H 2.794330 2.398261 6.086594 3.301218 4.048369 33 H 3.184391 3.892912 7.420081 2.538990 2.078725 34 H 3.145138 2.312459 6.440821 3.352326 2.058440 35 H 4.436600 4.985031 6.922742 2.503938 5.190612 36 H 4.849246 3.959008 5.445928 3.100968 5.126828 37 H 3.967064 4.683166 7.076476 3.830726 5.918899 38 H 5.103058 4.559045 6.342143 0.973966 2.529158 39 H 6.392529 4.494274 4.501550 2.334261 3.893322 40 H 6.935869 2.579586 2.610137 5.839554 5.010785 41 H 8.311078 5.198518 2.597605 4.765376 5.416925 42 H 5.621676 2.970383 5.772990 4.857716 2.131545 43 H 2.446018 6.798433 11.084623 6.070268 6.574975 44 H 7.890663 6.039119 6.605753 4.672919 3.129698 45 H 4.412250 8.657571 12.627982 6.944621 7.904913 46 H 4.920806 7.549099 10.194627 4.130188 6.439089 47 H 6.764688 10.851683 14.511679 8.464737 9.718582 48 H 7.126542 10.010940 12.470219 6.378705 8.587872 6 7 8 9 10 6 N 0.000000 7 N 5.271108 0.000000 8 N 7.107585 2.270319 0.000000 9 N 7.617898 11.106309 13.240824 0.000000 10 C 3.252818 2.980340 4.403365 10.451339 0.000000 11 C 2.487966 4.477079 5.836083 10.051421 1.558685 12 C 3.638391 2.429852 3.608243 10.563822 1.545942 13 C 4.677254 3.326671 4.136685 11.872860 1.529566 14 C 2.975193 5.401525 6.879171 10.035426 2.540404 15 C 1.299803 4.944181 6.483119 8.876042 2.538356 16 C 5.544016 4.129014 4.244078 12.979141 2.567599 17 C 5.483459 3.639583 4.484787 12.248964 2.547305 18 C 1.377244 6.107072 7.885074 6.864622 4.422528 19 C 6.869262 5.017537 4.691012 14.269005 3.859424 20 C 6.818609 4.610996 4.911447 13.595079 3.840420 21 C 6.156617 2.211119 1.323685 12.680155 3.514901 22 C 2.317699 6.442939 7.920026 7.769771 4.745910 23 C 7.395068 5.196142 4.989134 14.525436 4.326308 24 C 2.450660 6.917575 8.860076 5.400708 5.556615 25 C 6.581928 1.328237 1.355008 12.295039 4.068002 26 C 3.741053 8.000898 9.856145 4.835861 6.807463 27 C 2.832079 6.921861 9.040759 4.838398 5.691740 28 C 4.876491 8.934698 10.881937 3.515072 7.930174 29 C 4.216660 7.978809 10.146541 3.516586 6.991788 30 C 5.076006 8.932917 11.023895 2.593315 8.019563 31 C 6.466954 10.101917 12.222997 1.169023 9.344281 32 H 3.324027 4.947290 5.917604 10.936201 2.138394 33 H 3.082446 2.717772 4.224654 9.601513 2.159527 34 H 4.035294 3.308195 3.924886 11.150296 2.202456 35 H 2.743201 5.334700 7.079542 9.255718 2.812053 36 H 4.020799 5.490314 6.759618 11.002242 2.756515 37 H 3.187925 6.413010 7.840631 10.020410 3.494198 38 H 3.837470 2.038650 4.131601 9.864119 1.932870 39 H 5.239749 3.574722 4.856431 11.537986 2.710731 40 H 7.610656 5.824762 5.182760 15.113557 4.721320 41 H 7.551764 5.214329 5.543661 13.995472 4.712516 42 H 6.455817 3.238476 2.154291 13.229938 3.899603 43 H 3.360470 7.262671 8.639093 7.730689 5.753902 44 H 7.313935 2.102194 2.147114 12.558466 4.908942 45 H 4.100023 8.278276 9.965021 5.639580 7.050808 46 H 2.451630 6.290912 8.454706 5.659161 4.960668 47 H 5.843660 9.823517 11.703413 3.494052 8.888636 48 H 4.848786 8.235533 10.466050 3.496468 7.360466 11 12 13 14 15 11 C 0.000000 12 C 2.545784 0.000000 13 C 2.523897 2.528128 0.000000 14 C 1.524795 3.895201 3.054876 0.000000 15 C 1.500905 2.891463 3.860055 2.486131 0.000000 16 C 3.179192 3.076480 1.394661 3.842005 4.498222 17 C 3.553774 3.652500 1.396519 3.585043 4.891310 18 C 3.666674 4.442204 5.891748 4.265145 2.218296 19 C 4.457104 4.381536 2.451952 4.861704 5.836616 20 C 4.733466 4.810428 2.440641 4.650684 6.150005 21 C 4.799428 2.533352 3.409624 5.987483 5.400666 22 C 3.907432 4.471278 6.143836 4.791303 2.435706 23 C 5.075363 5.079031 2.796806 5.175464 6.523636 24 C 4.929045 5.610402 7.042692 5.291546 3.578410 25 C 5.597429 3.470854 4.016438 6.502168 6.177414 26 C 6.158705 6.675988 8.310775 6.601970 4.722292 27 C 5.217392 5.986471 7.111007 5.282644 4.125233 28 C 7.352249 7.845527 9.431813 7.661213 5.971378 29 C 6.580601 7.265768 8.389292 6.553277 5.509648 30 C 7.542987 8.113669 9.476137 7.649036 6.310178 31 C 8.914587 9.449783 10.781084 8.945362 7.717086 32 H 1.096410 2.809790 2.636881 2.154110 2.110499 33 H 2.851872 1.093996 3.455848 4.176173 2.635756 34 H 2.731692 1.090970 2.896973 4.205689 3.036676 35 H 2.158979 4.170153 3.514612 1.090796 2.740516 36 H 2.167987 4.229423 2.680065 1.093078 3.440454 37 H 2.163992 4.700745 4.004131 1.092234 2.730287 38 H 3.219881 2.427359 2.700660 3.758990 3.739535 39 H 3.729574 3.896635 2.129580 3.571803 4.902921 40 H 5.176903 5.056861 3.427819 5.654846 6.488169 41 H 5.612126 5.724808 3.426225 5.346730 7.002389 42 H 4.941325 2.867868 3.712528 6.210282 5.538477 43 H 4.943492 5.323708 7.137070 5.843305 3.496645 44 H 6.457727 4.453935 4.810893 7.230925 7.034230 45 H 6.338876 6.762037 8.541428 6.941193 4.845060 46 H 4.566589 5.466396 6.299746 4.475836 3.721173 47 H 8.291780 8.707768 10.400061 8.655451 6.867535 48 H 7.049205 7.764488 8.672647 6.855207 6.145369 16 17 18 19 20 16 C 0.000000 17 C 2.370564 0.000000 18 C 6.647485 6.784437 0.000000 19 C 1.384872 2.785149 8.006377 0.000000 20 C 2.756714 1.390828 8.123593 2.426492 0.000000 21 C 3.395716 4.143329 6.899934 4.112500 4.759068 22 C 6.636795 7.236638 1.376632 7.996798 8.513302 23 C 2.366881 2.386571 8.637087 1.387612 1.386778 24 C 7.931068 7.777296 1.464055 9.278644 9.145681 25 C 4.554777 4.142083 7.401586 5.146852 4.773767 26 C 9.119102 9.113149 2.504181 10.485556 10.482199 27 C 8.176126 7.607572 2.480499 9.466457 8.969253 28 C 10.328525 10.123764 3.773090 11.685014 11.502506 29 C 9.502996 8.786753 3.757677 10.776222 10.136626 30 C 10.510850 9.986795 4.271323 11.827134 11.355037 31 C 11.859780 11.211333 5.695603 13.160979 12.568352 32 H 2.769702 3.844240 4.308319 3.996544 4.816401 33 H 4.133917 4.468207 3.673077 5.458643 5.721026 34 H 2.955286 4.205455 4.691740 4.242672 5.209187 35 H 4.559860 3.784366 4.074265 5.579486 4.945787 36 H 3.379056 2.952169 5.331975 4.161919 3.806116 37 H 4.573947 4.587260 4.289312 5.536639 5.542881 38 H 3.978211 2.870626 4.925253 5.028332 4.182249 39 H 3.351037 1.084860 6.558163 3.869945 2.150263 40 H 2.153833 3.867859 8.670399 1.082761 3.411901 41 H 3.840297 2.165656 8.884530 3.400904 1.083689 42 H 3.303192 4.635340 7.130861 3.951696 5.138419 43 H 7.548247 8.268252 2.220575 8.899561 9.533112 44 H 5.435168 4.670915 8.140052 5.901570 5.186203 45 H 9.208204 9.472933 2.734154 10.582475 10.821028 46 H 7.440773 6.678562 2.669557 8.680542 8.021311 47 H 11.245389 11.140111 4.649581 12.613026 12.519771 48 H 9.870566 8.903077 4.627660 11.085656 10.214221 21 22 23 24 25 21 C 0.000000 22 C 6.809956 0.000000 23 C 4.723637 8.821393 0.000000 24 C 7.994642 2.533732 9.796694 0.000000 25 C 2.085307 7.657285 5.221743 8.219284 0.000000 26 C 8.974709 3.015107 11.080943 1.403912 9.264482 27 C 8.317334 3.777309 9.791402 1.403539 8.225203 28 C 10.090791 4.397873 12.196540 2.425969 10.184648 29 C 9.508918 4.954634 11.033027 2.425550 9.245421 30 C 10.342749 5.214094 12.184409 2.807394 10.184057 31 C 11.612927 6.614130 13.458569 4.231685 11.318481 32 H 4.772990 4.222401 4.851910 5.680348 5.927230 33 H 3.264160 3.768749 6.109629 4.733825 3.892600 34 H 2.652427 4.405126 5.197471 5.996633 4.134087 35 H 6.309703 4.890188 5.711321 4.853384 6.498702 36 H 5.959289 5.810169 4.313447 6.357840 6.442307 37 H 6.870152 4.718018 5.939311 5.299431 7.528071 38 H 3.745259 5.584017 5.077313 5.662150 3.233562 39 H 4.630643 7.201564 3.375299 7.383636 4.210703 40 H 4.574060 8.513525 2.162322 10.004152 5.851645 41 H 5.588123 9.380815 2.143820 9.809166 5.276306 42 H 1.081566 6.844474 4.822491 8.335346 3.146581 43 H 7.522098 1.080758 9.787880 2.939628 8.432728 44 H 3.129543 8.504314 5.764723 8.832218 1.080919 45 H 9.005830 2.708419 11.298726 2.163366 9.506362 46 H 7.777106 4.045943 8.906266 2.146337 7.594921 47 H 10.900086 5.056739 13.176124 3.410038 11.046470 48 H 9.928859 5.899842 11.210763 3.409733 9.468540 26 27 28 29 30 26 C 0.000000 27 C 2.414070 0.000000 28 C 1.383551 2.788635 0.000000 29 C 2.787069 1.384748 2.425882 0.000000 30 C 2.413738 2.414663 1.404361 1.403196 0.000000 31 C 3.715596 3.717512 2.451657 2.452292 1.424292 32 H 6.802610 6.134404 8.069197 7.512444 8.389206 33 H 5.734604 5.161721 6.871294 6.399408 7.168802 34 H 6.955288 6.571783 8.213729 7.890921 8.637535 35 H 6.225543 4.586012 7.152312 5.774814 6.967969 36 H 7.682160 6.278515 8.727060 7.515269 8.662721 37 H 6.519048 5.390925 7.583130 6.633914 7.641663 38 H 6.927638 5.443270 7.822244 6.537908 7.659963 39 H 8.748937 7.038408 9.653276 8.127759 9.384969 40 H 11.153718 10.296048 12.400272 11.631949 12.629315 41 H 11.172911 9.499185 12.119637 10.589294 11.862317 42 H 9.255705 8.802747 10.448134 10.048076 10.819040 43 H 2.899498 4.318189 4.233320 5.311756 5.286018 44 H 9.878176 8.704611 10.699634 9.622032 10.589284 45 H 1.085905 3.403537 2.131952 3.872928 3.392141 46 H 3.392630 1.084601 3.873141 2.148420 3.401839 47 H 2.147353 3.873543 1.084925 3.407897 2.157861 48 H 3.872098 2.148213 3.407903 1.085049 2.156447 31 32 33 34 35 31 C 0.000000 32 H 9.785004 0.000000 33 H 8.493035 3.323307 0.000000 34 H 10.012433 2.573943 1.777382 0.000000 35 H 8.201863 3.060710 4.261718 4.705378 0.000000 36 H 9.931949 2.501685 4.732841 4.523262 1.773750 37 H 8.933302 2.490622 4.906044 4.844879 1.770906 38 H 8.844265 4.030105 2.545908 3.488697 3.450566 39 H 10.542768 4.290561 4.498901 4.655659 3.447103 40 H 13.988716 4.534103 6.139678 4.712869 6.466388 41 H 13.013044 5.789964 6.570608 6.213110 5.494994 42 H 12.133737 4.677687 3.659866 2.547640 6.693004 43 H 6.614754 5.160045 4.578961 5.160175 5.955473 44 H 11.640352 6.868882 4.780288 5.185993 7.113013 45 H 4.581576 6.831965 5.837683 6.879653 6.722776 46 H 4.597806 5.565700 4.765082 6.144696 3.667618 47 H 2.672107 8.948536 7.712247 9.010727 8.191779 48 H 2.672910 8.043448 6.954935 8.483734 5.960768 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954039 4.796587 0.000000 39 H 3.081241 4.623986 2.399949 0.000000 40 H 4.984040 6.207744 6.003305 4.952619 0.000000 41 H 4.463342 6.231806 4.737229 2.503026 4.298582 42 H 6.173156 6.984064 4.554691 5.285689 4.175633 43 H 6.857832 5.701229 6.556689 8.253497 9.349830 44 H 7.131542 8.289155 3.756398 4.580445 6.634683 45 H 8.023211 6.800219 7.375120 9.220823 11.163539 46 H 5.405861 4.700834 4.633943 6.056373 9.559665 47 H 9.731590 8.533176 8.814935 10.696038 13.291144 48 H 7.733396 6.992222 6.707670 8.142539 11.996395 41 42 43 44 45 41 H 0.000000 42 H 6.056017 0.000000 43 H 10.419727 7.490193 0.000000 44 H 5.487831 4.162592 9.281928 0.000000 45 H 11.585942 9.171823 2.222609 10.194706 0.000000 46 H 8.502177 8.314911 4.795158 8.049453 4.295395 47 H 13.159687 11.215512 4.679581 11.567089 2.457524 48 H 10.561624 10.547177 6.336929 9.744354 4.957935 46 47 48 46 H 0.000000 47 H 4.958064 0.000000 48 H 2.483066 4.302182 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933574 0.0608061 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3805266608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000004 0.000002 0.000002 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1641 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 761. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 5 cycles NFock= 5 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 -0.000000475 -0.000004528 -0.000001046 2 9 -0.000000551 -0.000003254 -0.000002809 3 9 0.000000594 0.000002576 -0.000004406 4 8 0.000000604 0.000001629 0.000001099 5 7 -0.000001401 -0.000001024 0.000002272 6 7 -0.000000454 -0.000000411 -0.000000589 7 7 -0.000000622 0.000000089 0.000004145 8 7 -0.000001236 -0.000002648 0.000005663 9 7 0.000000779 0.000003071 0.000004506 10 6 -0.000000482 0.000001296 -0.000001986 11 6 0.000000997 -0.000001208 -0.000001841 12 6 0.000000651 -0.000001882 0.000000550 13 6 0.000000682 0.000000512 -0.000000556 14 6 0.000000214 0.000002438 -0.000004314 15 6 -0.000000848 -0.000001591 -0.000003960 16 6 0.000000490 -0.000000618 -0.000003587 17 6 0.000000297 0.000003066 -0.000001516 18 6 0.000000503 -0.000001588 -0.000000271 19 6 -0.000000611 -0.000000448 -0.000004005 20 6 0.000001699 0.000003918 -0.000002448 21 6 -0.000000555 -0.000001376 0.000003538 22 6 -0.000001415 -0.000004377 -0.000001294 23 6 -0.000000042 0.000001670 -0.000002582 24 6 -0.000000453 -0.000000867 0.000000586 25 6 0.000001972 -0.000000371 0.000005934 26 6 -0.000001040 -0.000002274 0.000001272 27 6 0.000000359 0.000001573 0.000002054 28 6 0.000000265 -0.000001013 0.000001616 29 6 0.000000639 0.000002787 0.000001783 30 6 0.000000087 0.000001020 0.000003176 31 6 0.000000612 0.000002899 0.000004061 32 1 -0.000000442 -0.000002010 -0.000004077 33 1 -0.000000581 -0.000001963 0.000002682 34 1 -0.000001226 -0.000004125 -0.000000048 35 1 0.000000533 0.000002929 -0.000003300 36 1 0.000000374 0.000002424 -0.000005177 37 1 0.000000427 0.000001060 -0.000006113 38 1 0.000000376 0.000002429 0.000002305 39 1 0.000000768 0.000004347 -0.000000611 40 1 -0.000000283 -0.000001775 -0.000004515 41 1 0.000001013 0.000005565 -0.000002041 42 1 -0.000001090 -0.000004473 0.000002272 43 1 -0.000001357 -0.000005981 -0.000000460 44 1 0.000000238 0.000001495 0.000007007 45 1 -0.000000902 -0.000004150 0.000001008 46 1 0.000000404 0.000002785 0.000000589 47 1 -0.000000604 -0.000002327 0.000002715 48 1 0.000001091 0.000004706 0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000002460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001126 RMS 0.000000260 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.06D-10 DEPred=-2.42D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.62D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00109 0.00253 0.00339 0.00486 0.00525 Eigenvalues --- 0.00871 0.00994 0.01309 0.01505 0.01563 Eigenvalues --- 0.01576 0.01802 0.01875 0.02029 0.02041 Eigenvalues --- 0.02112 0.02119 0.02129 0.02142 0.02171 Eigenvalues --- 0.02172 0.02194 0.02206 0.02211 0.02216 Eigenvalues --- 0.02235 0.02245 0.02259 0.02269 0.02276 Eigenvalues --- 0.02379 0.02460 0.02500 0.03135 0.03946 Eigenvalues --- 0.04765 0.04930 0.05163 0.05485 0.05635 Eigenvalues --- 0.05680 0.05766 0.05885 0.06017 0.06717 Eigenvalues --- 0.07104 0.08003 0.08341 0.09412 0.12440 Eigenvalues --- 0.14696 0.15774 0.15889 0.15995 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16055 0.16073 0.16165 0.16375 0.17219 Eigenvalues --- 0.17580 0.19257 0.20147 0.21823 0.22012 Eigenvalues --- 0.22690 0.22842 0.23493 0.23832 0.24133 Eigenvalues --- 0.24220 0.24450 0.24700 0.24947 0.25012 Eigenvalues --- 0.25130 0.25911 0.26075 0.26414 0.27075 Eigenvalues --- 0.27850 0.28213 0.29747 0.30479 0.32163 Eigenvalues --- 0.32650 0.33044 0.33748 0.34030 0.34374 Eigenvalues --- 0.34453 0.34531 0.34601 0.34927 0.35335 Eigenvalues --- 0.35360 0.35377 0.35448 0.35507 0.35587 Eigenvalues --- 0.35684 0.35883 0.35940 0.36467 0.36607 Eigenvalues --- 0.37229 0.41165 0.41473 0.42071 0.42253 Eigenvalues --- 0.43055 0.43163 0.44885 0.45257 0.46141 Eigenvalues --- 0.46632 0.46971 0.47033 0.47246 0.47569 Eigenvalues --- 0.48096 0.48791 0.49485 0.51010 0.51931 Eigenvalues --- 0.52460 0.53015 0.54291 0.55441 0.60875 Eigenvalues --- 0.62439 0.64345 1.22367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.07355559D-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= 1.09453444D-03 Quartic linear search produced a step of 0.08047. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32166 0.00000 -0.00000 0.00000 0.00000 3.32167 R2 3.23486 -0.00000 -0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 -0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 -0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60261 0.00000 0.00000 0.00000 0.00000 2.60261 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56059 0.00000 -0.00000 0.00000 0.00000 2.56059 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 -0.00000 -0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 -0.00000 -0.00000 -0.00000 2.07191 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 -0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62221 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 0.00000 -0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 -0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 -0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 -0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 0.00000 -0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 -0.00000 -0.00000 0.00000 -0.00000 1.55628 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.752317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474116 2.591841 2 9 0 -3.556540 -1.010145 1.735132 3 9 0 -6.955997 -0.992586 -1.492248 4 8 0 -0.810345 0.375844 -1.215167 5 7 0 -2.234181 1.998539 0.848007 6 7 0 1.595313 -1.030814 0.201878 7 7 0 -2.016868 2.782177 -0.242925 8 7 0 -3.910019 3.419702 0.835914 9 7 0 8.776971 0.626118 -1.724448 10 6 0 -1.520684 -0.153908 -0.118124 11 6 0 -0.845428 -1.511507 0.243062 12 6 0 -1.408697 0.829655 1.069310 13 6 0 -2.986976 -0.390781 -0.483431 14 6 0 -0.756469 -2.418324 -0.979546 15 6 0 0.511057 -1.322084 0.856888 16 6 0 -3.938717 -0.806479 0.447409 17 6 0 -3.444726 -0.188197 -1.787154 18 6 0 2.681734 -0.902571 1.038565 19 6 0 -5.273683 -1.015069 0.143715 20 6 0 -4.773797 -0.386268 -2.145954 21 6 0 -3.370219 2.384583 1.459840 22 6 0 2.405882 -1.105424 2.371933 23 6 0 -5.667861 -0.797312 -1.168791 24 6 0 3.988994 -0.576468 0.465691 25 6 0 -3.050648 3.614678 -0.193412 26 6 0 5.137214 -0.466911 1.266039 27 6 0 4.110779 -0.365923 -0.916612 28 6 0 6.366092 -0.158273 0.710327 29 6 0 5.335795 -0.056998 -1.483559 30 6 0 6.476987 0.049821 -0.674097 31 6 0 7.740032 0.366528 -1.251175 32 1 0 -1.489993 -1.978028 0.997389 33 1 0 -0.365291 1.144763 1.163313 34 1 0 -1.726572 0.376692 2.009520 35 1 0 -0.106969 -1.970819 -1.733021 36 1 0 -1.745222 -2.573830 -1.418868 37 1 0 -0.345612 -3.392053 -0.703823 38 1 0 -1.052981 1.316737 -1.281926 39 1 0 -2.721959 0.128303 -2.531706 40 1 0 -5.976939 -1.332614 0.903299 41 1 0 -5.118411 -0.226933 -3.160959 42 1 0 -3.747903 1.890706 2.344840 43 1 0 3.078127 -1.066801 3.217293 44 1 0 -3.176085 4.395594 -0.930176 45 1 0 5.071515 -0.627101 2.338052 46 1 0 3.224011 -0.448624 -1.535613 47 1 0 7.247609 -0.076717 1.337493 48 1 0 5.420509 0.104058 -2.553238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414173 0.000000 3 F 8.733562 4.687494 0.000000 4 O 4.510710 4.262254 6.302254 0.000000 5 N 4.898806 3.404086 6.059633 2.986157 0.000000 6 N 2.573921 5.375210 8.717592 3.126323 4.925392 7 N 5.813836 4.545877 6.340712 2.862060 1.360679 8 N 6.981194 4.533992 5.845220 4.804163 2.197335 9 N 9.353786 12.913618 15.817724 9.604095 11.390634 10 C 3.773233 2.883125 5.668705 1.410220 2.464856 11 C 2.838949 3.134927 6.373353 2.385321 3.822960 12 C 3.504302 2.905411 6.376101 2.404746 1.447995 13 C 4.958500 2.372770 4.139203 2.420924 2.836949 14 C 3.988994 4.146425 6.381985 2.804602 5.003225 15 C 1.757749 4.173004 7.834787 2.987051 4.308474 16 C 5.197776 1.358591 3.591779 3.734803 3.306667 17 C 6.197951 3.618646 3.614282 2.754137 3.631983 18 C 2.544735 6.277965 9.964887 4.348364 5.711303 19 C 6.517208 2.341199 2.346713 4.868529 4.337791 20 C 7.357233 4.115066 2.357318 4.141996 4.593556 21 C 5.756481 3.410964 5.742638 4.212321 1.346830 22 C 1.711815 5.997088 10.128643 5.040393 5.786807 23 C 7.468172 3.596630 1.342404 4.997390 4.865636 24 C 3.978106 7.663853 11.126522 5.173571 6.745720 25 C 6.934627 5.036288 6.177831 4.068536 2.088798 26 C 4.693681 8.723331 12.414919 6.499237 7.784000 27 C 4.984017 8.138461 11.099441 4.985662 6.997363 28 C 6.068429 10.011720 13.528690 7.449434 8.867666 29 C 6.297451 9.504845 12.327349 6.167206 8.183274 30 C 6.767657 10.373021 13.498186 7.314661 9.055316 31 C 8.187458 11.765449 14.760710 8.550458 10.322546 32 H 2.794329 2.398265 6.086590 3.301217 4.048360 33 H 3.184392 3.892901 7.420085 2.538991 2.078726 34 H 3.145141 2.312442 6.440822 3.352324 2.058438 35 H 4.436601 4.985029 6.922723 2.503944 5.190620 36 H 4.849243 3.959003 5.445906 3.100978 5.126828 37 H 3.967059 4.683167 7.076457 3.830731 5.918898 38 H 5.103062 4.559038 6.342145 0.973966 2.529170 39 H 6.392530 4.494273 4.501548 2.334270 3.893349 40 H 6.935876 2.579586 2.610138 5.839556 5.010775 41 H 8.311077 5.198517 2.597603 4.765384 5.416948 42 H 5.621665 2.970403 5.773082 4.857746 2.131546 43 H 2.446016 6.798442 11.084625 6.070267 6.574986 44 H 7.890665 6.039091 6.605765 4.672936 3.129694 45 H 4.412251 8.657573 12.627977 6.944605 7.904898 46 H 4.920805 7.549103 10.194623 4.130190 6.439109 47 H 6.764688 10.851684 14.511674 8.464722 9.718572 48 H 7.126542 10.010943 12.470214 6.378703 8.587888 6 7 8 9 10 6 N 0.000000 7 N 5.271110 0.000000 8 N 7.107586 2.270320 0.000000 9 N 7.617898 11.106325 13.240819 0.000000 10 C 3.252815 2.980330 4.403385 10.451336 0.000000 11 C 2.487967 4.477073 5.836096 10.051423 1.558686 12 C 3.638387 2.429850 3.608244 10.563822 1.545942 13 C 4.677250 3.326652 4.136721 11.872854 1.529565 14 C 2.975201 5.401520 6.879194 10.035436 2.540404 15 C 1.299803 4.944183 6.483123 8.876042 2.538357 16 C 5.544015 4.128985 4.244097 12.979138 2.567598 17 C 5.483451 3.639579 4.484854 12.248955 2.547306 18 C 1.377245 6.107082 7.885070 6.864622 4.422528 19 C 6.869260 5.017510 4.691046 14.269001 3.859424 20 C 6.818601 4.610989 4.911522 13.595069 3.840420 21 C 6.156615 2.211120 1.323684 12.680147 3.514923 22 C 2.317699 6.442953 7.920021 7.769771 4.745914 23 C 7.395063 5.196126 4.989194 14.525429 4.326308 24 C 2.450660 6.917587 8.860071 5.400708 5.556613 25 C 6.581930 1.328236 1.355008 12.295045 4.068009 26 C 3.741055 8.000902 9.856125 4.835862 6.807458 27 C 2.832079 6.921882 9.040770 4.838397 5.691741 28 C 4.876493 8.934705 10.881918 3.515072 7.930170 29 C 4.216660 7.978830 10.146550 3.516585 6.991789 30 C 5.076007 8.932931 11.023889 2.593315 8.019561 31 C 6.466954 10.101932 12.222991 1.169024 9.344278 32 H 3.324029 4.947275 5.917608 10.936203 2.138393 33 H 3.082444 2.717782 4.224646 9.601515 2.159529 34 H 4.035290 3.308192 3.924882 11.150298 2.202453 35 H 2.743211 5.334704 7.079571 9.255730 2.812054 36 H 4.020807 5.490305 6.759646 11.002254 2.756515 37 H 3.187936 6.413006 7.840650 10.020424 3.494199 38 H 3.837464 2.038655 4.131631 9.864113 1.932868 39 H 5.239739 3.574733 4.856506 11.537975 2.710734 40 H 7.610655 5.824731 5.182779 15.113555 4.721320 41 H 7.551754 5.214330 5.543749 13.995460 4.712517 42 H 6.455813 3.238476 2.154290 13.229919 3.899633 43 H 3.360470 7.262693 8.639089 7.730692 5.753907 44 H 7.313937 2.102192 2.147114 12.558477 4.908945 45 H 4.100025 8.278272 9.964988 5.639581 7.050802 46 H 2.451628 6.290940 8.454731 5.659159 4.960672 47 H 5.843661 9.823520 11.703384 3.494053 8.888631 48 H 4.848786 8.235560 10.466070 3.496466 7.360469 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523895 2.528128 0.000000 14 C 1.524794 3.895199 3.054868 0.000000 15 C 1.500905 2.891463 3.860054 2.486132 0.000000 16 C 3.179192 3.076475 1.394661 3.841998 4.498223 17 C 3.553769 3.652508 1.396520 3.585027 4.891306 18 C 3.666675 4.442205 5.891747 4.265151 2.218296 19 C 4.457102 4.381535 2.451953 4.861693 5.836616 20 C 4.733460 4.810435 2.440642 4.650665 6.149999 21 C 4.799441 2.533354 3.409666 5.987504 5.400670 22 C 3.907431 4.471283 6.143838 4.791302 2.435707 23 C 5.075358 5.079035 2.796807 5.175448 6.523633 24 C 4.929047 5.610402 7.042689 5.291555 3.578411 25 C 5.597435 3.470853 4.016450 6.502182 6.177417 26 C 6.158707 6.675982 8.310771 6.601982 4.722294 27 C 5.217394 5.986477 7.111005 5.282652 4.125233 28 C 7.352252 7.845522 9.431808 7.661225 5.971380 29 C 6.580603 7.265773 8.389290 6.553286 5.509649 30 C 7.542989 8.113669 9.476132 7.649047 6.310179 31 C 8.914588 9.449782 10.781079 8.945374 7.717086 32 H 1.096410 2.809781 2.636880 2.154109 2.110499 33 H 2.851871 1.093996 3.455850 4.176177 2.635757 34 H 2.731682 1.090970 2.896971 4.205678 3.036673 35 H 2.158979 4.170157 3.514603 1.090796 2.740518 36 H 2.167987 4.229420 2.680056 1.093078 3.440454 37 H 2.163992 4.700742 4.004124 1.092234 2.730288 38 H 3.219881 2.427363 2.700657 3.758994 3.739534 39 H 3.729569 3.896648 2.129580 3.571787 4.902915 40 H 5.176903 5.056857 3.427820 5.654837 6.488170 41 H 5.612119 5.724817 3.426225 5.346709 7.002383 42 H 4.941344 2.867872 3.712588 6.210310 5.538479 43 H 4.943490 5.323717 7.137074 5.843303 3.496645 44 H 6.457731 4.453933 4.810897 7.230937 7.034234 45 H 6.338878 6.762026 8.541422 6.941205 4.845062 46 H 4.566590 5.466407 6.299746 4.475841 3.721172 47 H 8.291783 8.707759 10.400055 8.655464 6.867537 48 H 7.049207 7.764497 8.672646 6.855215 6.145370 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647487 6.784433 0.000000 19 C 1.384873 2.785149 8.006377 0.000000 20 C 2.756713 1.390827 8.123588 2.426491 0.000000 21 C 3.395745 4.143394 6.899928 4.112541 4.759138 22 C 6.636799 7.236638 1.376632 7.996802 8.513300 23 C 2.366881 2.386572 8.637085 1.387612 1.386779 24 C 7.931068 7.777291 1.464054 9.278643 9.145675 25 C 4.554772 4.142121 7.401588 5.146853 4.773807 26 C 9.119100 9.113142 2.504181 10.485555 10.482191 27 C 8.176126 7.607568 2.480499 9.466457 8.969247 28 C 10.328523 10.123757 3.773090 11.685012 11.502498 29 C 9.502996 8.786747 3.757677 10.776221 10.136618 30 C 10.510848 9.986788 4.271323 11.827132 11.355029 31 C 11.859777 11.211325 5.695603 13.160976 12.568343 32 H 2.769703 3.844236 4.308319 3.996543 4.816396 33 H 4.133914 4.468216 3.673078 5.458642 5.721034 34 H 2.955279 4.205459 4.691741 4.242667 5.209189 35 H 4.559853 3.784348 4.074274 5.579473 4.945765 36 H 3.379045 2.952151 5.331981 4.161903 3.806094 37 H 4.573941 4.587244 4.289319 5.536629 5.542861 38 H 3.978206 2.870631 4.925252 5.028329 4.182253 39 H 3.351036 1.084860 6.558158 3.869945 2.150262 40 H 2.153834 3.867859 8.670401 1.082761 3.411901 41 H 3.840296 2.165656 8.884524 3.400903 1.083689 42 H 3.303250 4.635420 7.130848 3.951769 5.138511 43 H 7.548253 8.268254 2.220575 8.899566 9.533113 44 H 5.435155 4.670943 8.140057 5.901562 5.186232 45 H 9.208203 9.472925 2.734155 10.582474 10.821020 46 H 7.440774 6.678559 2.669555 8.680542 8.021306 47 H 11.245386 11.140102 4.649581 12.613024 12.519762 48 H 9.870567 8.903072 4.627660 11.085655 10.214215 21 22 23 24 25 21 C 0.000000 22 C 6.809950 0.000000 23 C 4.723697 8.821394 0.000000 24 C 7.994634 2.533732 9.796691 0.000000 25 C 2.085306 7.657289 5.221765 8.219287 0.000000 26 C 8.974686 3.015107 11.080939 1.403912 9.264472 27 C 8.317340 3.777309 9.791399 1.403539 8.225220 28 C 10.090770 4.397874 12.196536 2.425970 10.184640 29 C 9.508922 4.954635 11.033023 2.425551 9.245437 30 C 10.342740 5.214094 12.184404 2.807394 10.184060 31 C 11.612917 6.614129 13.458563 4.231685 11.318486 32 H 4.772995 4.222399 4.851907 5.680350 5.927226 33 H 3.264150 3.768754 6.109633 4.733826 3.892599 34 H 2.652423 4.405132 5.197471 5.996634 4.134082 35 H 6.309729 4.890192 5.711304 4.853397 6.498724 36 H 5.959315 5.810168 4.313427 6.357849 6.442322 37 H 6.870168 4.718015 5.939294 5.299442 7.528082 38 H 3.745286 5.584021 5.077315 5.662147 3.233584 39 H 4.630710 7.201563 3.375299 7.383629 4.210756 40 H 4.574087 8.513530 2.162321 10.004153 5.851637 41 H 5.588200 9.380812 2.143820 9.809159 5.276359 42 H 1.081565 6.844458 4.822580 8.335330 3.146580 43 H 7.522091 1.080758 9.787883 2.939629 8.432735 44 H 3.129542 8.504321 5.764734 8.832225 1.080919 45 H 9.005797 2.708420 11.298722 2.163366 9.506341 46 H 7.777125 4.045941 8.906264 2.146337 7.594950 47 H 10.900058 5.056741 13.176118 3.410039 11.046455 48 H 9.928872 5.899842 11.210759 3.409734 9.468566 26 27 28 29 30 26 C 0.000000 27 C 2.414070 0.000000 28 C 1.383552 2.788635 0.000000 29 C 2.787069 1.384748 2.425882 0.000000 30 C 2.413738 2.414662 1.404360 1.403196 0.000000 31 C 3.715596 3.717512 2.451656 2.452292 1.424291 32 H 6.802612 6.134406 8.069200 7.512446 8.389208 33 H 5.734597 5.161731 6.871289 6.399417 7.168803 34 H 6.955285 6.571788 8.213727 7.890926 8.637536 35 H 6.225557 4.586024 7.152328 5.774826 6.967982 36 H 7.682171 6.278524 8.727073 7.515279 8.662733 37 H 6.519064 5.390933 7.583147 6.633925 7.641677 38 H 6.927629 5.443273 7.822236 6.537910 7.659958 39 H 8.748928 7.038402 9.653268 8.127751 9.384960 40 H 11.153718 10.296049 12.400272 11.631949 12.629314 41 H 11.172903 9.499178 12.119628 10.589286 11.862307 42 H 9.255672 8.802745 10.448102 10.048072 10.819021 43 H 2.899500 4.318190 4.233322 5.311758 5.286020 44 H 9.878170 8.704632 10.699630 9.622052 10.589292 45 H 1.085905 3.403537 2.131952 3.872928 3.392140 46 H 3.392630 1.084601 3.873141 2.148420 3.401839 47 H 2.147353 3.873542 1.084925 3.407897 2.157861 48 H 3.872098 2.148214 3.407903 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785006 0.000000 33 H 8.493036 3.323299 0.000000 34 H 10.012434 2.573925 1.777382 0.000000 35 H 8.201877 3.060710 4.261729 4.705373 0.000000 36 H 9.931962 2.501683 4.732843 4.523248 1.773749 37 H 8.933318 2.490622 4.906046 4.844866 1.770905 38 H 8.844260 4.030103 2.545916 3.488700 3.450572 39 H 10.542759 4.290557 4.498916 4.655666 3.447083 40 H 13.988715 4.534104 6.139674 4.712862 6.466378 41 H 13.013033 5.789958 6.570619 6.213115 5.494970 42 H 12.133717 4.677700 3.659850 2.547637 6.693035 43 H 6.614756 5.160042 4.578971 5.160186 5.955476 44 H 11.640361 6.868876 4.780288 5.185988 7.113033 45 H 4.581575 6.831967 5.837668 6.879645 6.722790 46 H 4.597806 5.565700 4.765100 6.144704 3.667626 47 H 2.672106 8.948539 7.712237 9.010723 8.191795 48 H 2.672910 8.043450 6.954948 8.483741 5.960779 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954044 4.796591 0.000000 39 H 3.081225 4.623969 2.399961 0.000000 40 H 4.984026 6.207736 6.003302 4.952619 0.000000 41 H 4.463319 6.231783 4.737236 2.503025 4.298581 42 H 6.173193 6.984087 4.554720 5.285766 4.175695 43 H 6.857829 5.701222 6.556697 8.253499 9.349836 44 H 7.131554 8.289165 3.756415 4.580491 6.634665 45 H 8.023223 6.800238 7.375107 9.220814 11.163539 46 H 5.405868 4.700836 4.633953 6.056369 9.559667 47 H 9.731604 8.533196 8.814923 10.696029 13.291143 48 H 7.733407 6.992230 6.707675 8.142533 11.996396 41 42 43 44 45 41 H 0.000000 42 H 6.056113 0.000000 43 H 10.419727 7.490174 0.000000 44 H 5.487876 4.162592 9.281940 0.000000 45 H 11.585934 9.171779 2.222610 10.194688 0.000000 46 H 8.502171 8.314924 4.795158 8.049486 4.295394 47 H 13.159677 11.215471 4.679583 11.567077 2.457525 48 H 10.561616 10.547183 6.336931 9.744385 4.957935 46 47 48 46 H 0.000000 47 H 4.958064 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933557 0.0608061 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3795183735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2972 2571. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 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 -0.000000774 -0.000005149 -0.000001537 2 9 -0.000000795 -0.000003330 -0.000002908 3 9 0.000000404 0.000002545 -0.000004357 4 8 0.000000107 0.000002120 0.000000635 5 7 -0.000001044 -0.000001981 0.000002954 6 7 -0.000000458 -0.000000904 -0.000000295 7 7 -0.000000153 0.000000815 0.000005406 8 7 -0.000000021 -0.000001129 0.000005704 9 7 0.000000369 0.000003113 0.000004842 10 6 0.000000228 0.000000753 -0.000000841 11 6 0.000000730 -0.000000669 -0.000002391 12 6 0.000000045 -0.000001855 0.000000782 13 6 0.000000129 0.000000733 -0.000001096 14 6 0.000000405 0.000001990 -0.000004397 15 6 -0.000000305 -0.000000958 -0.000003463 16 6 0.000000186 -0.000000773 -0.000002945 17 6 0.000000703 0.000003119 -0.000001208 18 6 0.000000063 -0.000001796 -0.000000439 19 6 -0.000000508 -0.000000318 -0.000004238 20 6 0.000000836 0.000003676 -0.000002436 21 6 0.000000087 -0.000002456 0.000002904 22 6 -0.000001330 -0.000004053 -0.000001051 23 6 0.000000738 0.000001839 -0.000002722 24 6 -0.000000238 -0.000000886 0.000000599 25 6 -0.000000145 -0.000000498 0.000004273 26 6 -0.000000639 -0.000002145 0.000000960 27 6 0.000000294 0.000001615 0.000001612 28 6 -0.000000573 -0.000001193 0.000001836 29 6 0.000000717 0.000002754 0.000002365 30 6 0.000000191 0.000001189 0.000003097 31 6 0.000001053 0.000002744 0.000003487 32 1 -0.000000528 -0.000002179 -0.000003836 33 1 -0.000000596 -0.000002079 0.000002449 34 1 -0.000000966 -0.000004038 0.000000154 35 1 0.000000620 0.000003051 -0.000003367 36 1 0.000000459 0.000002454 -0.000005103 37 1 0.000000415 0.000001128 -0.000006168 38 1 0.000000387 0.000002196 0.000002179 39 1 0.000001062 0.000004524 -0.000000708 40 1 -0.000000151 -0.000001790 -0.000004444 41 1 0.000001158 0.000005590 -0.000002085 42 1 -0.000001139 -0.000004733 0.000002186 43 1 -0.000001196 -0.000005776 -0.000000496 44 1 0.000000109 0.000001736 0.000007001 45 1 -0.000000921 -0.000004200 0.000001211 46 1 0.000000444 0.000002802 0.000000580 47 1 -0.000000487 -0.000002313 0.000002828 48 1 0.000001027 0.000004717 0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007001 RMS 0.000002431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000173 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -1.02D-10 DEPred=-7.75D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.26D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00254 0.00343 0.00485 0.00504 Eigenvalues --- 0.00830 0.00993 0.01301 0.01501 0.01554 Eigenvalues --- 0.01574 0.01802 0.01877 0.02029 0.02041 Eigenvalues --- 0.02111 0.02120 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02244 0.02258 0.02268 0.02276 0.02324 Eigenvalues --- 0.02403 0.02460 0.02597 0.03139 0.03951 Eigenvalues --- 0.04794 0.04910 0.05163 0.05490 0.05635 Eigenvalues --- 0.05683 0.05772 0.05892 0.06067 0.06744 Eigenvalues --- 0.07118 0.08052 0.08322 0.09401 0.12320 Eigenvalues --- 0.14695 0.15738 0.15902 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16056 0.16132 0.16160 0.16373 0.17174 Eigenvalues --- 0.17581 0.19228 0.20120 0.21363 0.22000 Eigenvalues --- 0.22569 0.22856 0.23460 0.23819 0.24190 Eigenvalues --- 0.24303 0.24419 0.24722 0.24948 0.25027 Eigenvalues --- 0.25142 0.25879 0.25956 0.26368 0.26978 Eigenvalues --- 0.27855 0.28374 0.29748 0.30527 0.32207 Eigenvalues --- 0.32575 0.33054 0.33854 0.34051 0.34378 Eigenvalues --- 0.34510 0.34553 0.34633 0.34922 0.35354 Eigenvalues --- 0.35359 0.35378 0.35487 0.35506 0.35579 Eigenvalues --- 0.35683 0.35878 0.35948 0.36577 0.36683 Eigenvalues --- 0.37276 0.41198 0.41484 0.42061 0.42252 Eigenvalues --- 0.43045 0.43276 0.44881 0.45254 0.46144 Eigenvalues --- 0.46683 0.47003 0.47168 0.47231 0.47635 Eigenvalues --- 0.48167 0.48682 0.49721 0.51146 0.51569 Eigenvalues --- 0.52256 0.53025 0.54334 0.55430 0.60743 Eigenvalues --- 0.62174 0.65059 1.22583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.35357007D-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= 1.05385631D-03 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 -0.00000 0.00000 0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 -0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 0.00000 -0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 -0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 -0.00000 -0.00000 -0.00000 2.45627 R11 2.60261 -0.00000 -0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56059 0.00000 -0.00000 0.00000 0.00000 2.56059 R15 2.20913 -0.00000 -0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 -0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 -0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 -0.00000 0.00000 0.00000 2.61703 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62221 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R37 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 -0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 -0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 0.00000 -0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A5 2.26896 0.00000 -0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 -0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A11 1.93398 -0.00000 -0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A15 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A16 1.95668 0.00000 -0.00000 0.00000 0.00000 1.95668 A17 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14086 D101 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D102 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D106 0.00195 -0.00000 -0.00000 0.00000 0.00000 0.00195 D107 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D108 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13863 0.00000 -0.00000 0.00000 0.00000 3.13864 D112 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D116 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D117 0.00059 -0.00000 -0.00000 0.00000 0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D120 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.142304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474139 2.591830 2 9 0 -3.556541 -1.010134 1.735133 3 9 0 -6.955998 -0.992586 -1.492246 4 8 0 -0.810350 0.375847 -1.215174 5 7 0 -2.234179 1.998537 0.848010 6 7 0 1.595313 -1.030819 0.201872 7 7 0 -2.016880 2.782171 -0.242927 8 7 0 -3.910003 3.419717 0.835949 9 7 0 8.776975 0.626121 -1.724437 10 6 0 -1.520685 -0.153907 -0.118130 11 6 0 -0.845429 -1.511509 0.243051 12 6 0 -1.408694 0.829653 1.069306 13 6 0 -2.986977 -0.390779 -0.483432 14 6 0 -0.756470 -2.418319 -0.979560 15 6 0 0.511056 -1.322089 0.856879 16 6 0 -3.938719 -0.806471 0.447409 17 6 0 -3.444727 -0.188201 -1.787156 18 6 0 2.681733 -0.902576 1.038561 19 6 0 -5.273684 -1.015062 0.143717 20 6 0 -4.773798 -0.386274 -2.145955 21 6 0 -3.370200 2.384595 1.459866 22 6 0 2.405878 -1.105433 2.371928 23 6 0 -5.667863 -0.797312 -1.168790 24 6 0 3.988993 -0.576470 0.465690 25 6 0 -3.050658 3.614674 -0.193403 26 6 0 5.137205 -0.466882 1.266046 27 6 0 4.110787 -0.365953 -0.916615 28 6 0 6.366085 -0.158243 0.710335 29 6 0 5.335803 -0.057027 -1.483560 30 6 0 6.476988 0.049822 -0.674091 31 6 0 7.740035 0.366531 -1.251166 32 1 0 -1.489995 -1.978032 0.997376 33 1 0 -0.365287 1.144760 1.163309 34 1 0 -1.726567 0.376686 2.009515 35 1 0 -0.106974 -1.970810 -1.733035 36 1 0 -1.745224 -2.573826 -1.418880 37 1 0 -0.345610 -3.392049 -0.703843 38 1 0 -1.052993 1.316739 -1.281935 39 1 0 -2.721960 0.128295 -2.531710 40 1 0 -5.976940 -1.332602 0.903303 41 1 0 -5.118413 -0.226944 -3.160961 42 1 0 -3.747870 1.890724 2.344875 43 1 0 3.078121 -1.066813 3.217289 44 1 0 -3.176104 4.395586 -0.930169 45 1 0 5.071500 -0.627046 2.338062 46 1 0 3.224025 -0.448676 -1.535622 47 1 0 7.247596 -0.076663 1.337507 48 1 0 5.420525 0.104007 -2.553242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414174 0.000000 3 F 8.733558 4.687493 0.000000 4 O 4.510719 4.262255 6.302251 0.000000 5 N 4.898814 3.404075 6.059636 2.986158 0.000000 6 N 2.573922 5.375214 8.717593 3.126331 4.925394 7 N 5.813849 4.545861 6.340700 2.862058 1.360678 8 N 6.981197 4.533988 5.845254 4.804175 2.197336 9 N 9.353787 12.913619 15.817729 9.604103 11.390633 10 C 3.773238 2.883127 5.668705 1.410220 2.464856 11 C 2.838949 3.134934 6.373351 2.385322 3.822960 12 C 3.504310 2.905407 6.376103 2.404746 1.447995 13 C 4.958500 2.372770 4.139203 2.420923 2.836947 14 C 3.988991 4.146437 6.381984 2.804600 5.003225 15 C 1.757750 4.173007 7.834785 2.987056 4.308474 16 C 5.197776 1.358591 3.591779 3.734802 3.306661 17 C 6.197950 3.618646 3.614282 2.754134 3.631990 18 C 2.544735 6.277965 9.964886 4.348371 5.711301 19 C 6.517205 2.341198 2.346713 4.868528 4.337787 20 C 7.357230 4.115065 2.357318 4.141993 4.593562 21 C 5.756482 3.410965 5.742671 4.212332 1.346830 22 C 1.711814 5.997085 10.128638 5.040398 5.786803 23 C 7.468168 3.596629 1.342404 4.997387 4.865638 24 C 3.978106 7.663852 11.126523 5.173578 6.745718 25 C 6.934637 5.036270 6.177825 4.068536 2.088798 26 C 4.693681 8.723325 12.414915 6.499236 7.783981 27 C 4.984017 8.138468 11.099449 4.985679 6.997379 28 C 6.068429 10.011714 13.528688 7.449433 8.867649 29 C 6.297451 9.504851 12.327357 6.167221 8.183288 30 C 6.767657 10.373022 13.498190 7.314668 9.055315 31 C 8.187458 11.765450 14.760715 8.550466 10.322545 32 H 2.794326 2.398276 6.086585 3.301218 4.048361 33 H 3.184405 3.892898 7.420087 2.538994 2.078727 34 H 3.145145 2.312436 6.440822 3.352324 2.058438 35 H 4.436603 4.985038 6.922719 2.503941 5.190618 36 H 4.849239 3.959015 5.445904 3.100977 5.126829 37 H 3.967053 4.683183 7.076456 3.830729 5.918899 38 H 5.103078 4.559033 6.342135 0.973966 2.529173 39 H 6.392530 4.494274 4.501548 2.334267 3.893359 40 H 6.935873 2.579585 2.610138 5.839554 5.010769 41 H 8.311074 5.198516 2.597602 4.765380 5.416957 42 H 5.621660 2.970416 5.773133 4.857759 2.131546 43 H 2.446015 6.798436 11.084619 6.070272 6.574982 44 H 7.890677 6.039071 6.605750 4.672935 3.129695 45 H 4.412251 8.657561 12.627968 6.944598 7.904865 46 H 4.920806 7.549116 10.194635 4.130219 6.439142 47 H 6.764688 10.851675 14.511668 8.464717 9.718545 48 H 7.126543 10.010953 12.470227 6.378725 8.587913 6 7 8 9 10 6 N 0.000000 7 N 5.271117 0.000000 8 N 7.107590 2.270320 0.000000 9 N 7.617898 11.106337 13.240814 0.000000 10 C 3.252817 2.980325 4.403396 10.451337 0.000000 11 C 2.487967 4.477070 5.836106 10.051423 1.558687 12 C 3.638386 2.429850 3.608246 10.563818 1.545942 13 C 4.677252 3.326641 4.136740 11.872857 1.529565 14 C 2.975202 5.401515 6.879209 10.035439 2.540404 15 C 1.299803 4.944186 6.483126 8.876042 2.538358 16 C 5.544018 4.128969 4.244109 12.979141 2.567599 17 C 5.483452 3.639574 4.484889 12.248961 2.547305 18 C 1.377245 6.107089 7.885066 6.864622 4.422528 19 C 6.869262 5.017494 4.691064 14.269004 3.859424 20 C 6.818601 4.610983 4.911564 13.595075 3.840419 21 C 6.156616 2.211119 1.323684 12.680137 3.514935 22 C 2.317699 6.442958 7.920010 7.769772 4.745912 23 C 7.395064 5.196114 4.989227 14.525434 4.326308 24 C 2.450660 6.917595 8.860065 5.400708 5.556614 25 C 6.581936 1.328236 1.355008 12.295056 4.068007 26 C 3.741055 8.000892 9.856095 4.835862 6.807452 27 C 2.832078 6.921910 9.040788 4.838398 5.691750 28 C 4.876493 8.934698 10.881891 3.515072 7.930164 29 C 4.216659 7.978857 10.146566 3.516585 6.991796 30 C 5.076007 8.932941 11.023883 2.593315 8.019562 31 C 6.466955 10.101942 12.222985 1.169024 9.344279 32 H 3.324029 4.947271 5.917618 10.936203 2.138394 33 H 3.082444 2.717788 4.224643 9.601511 2.159529 34 H 4.035286 3.308192 3.924881 11.150291 2.202451 35 H 2.743215 5.334697 7.079583 9.255736 2.812052 36 H 4.020808 5.490298 6.759666 11.002258 2.756516 37 H 3.187933 6.413001 7.840664 10.020422 3.494199 38 H 3.837478 2.038653 4.131640 9.864129 1.932867 39 H 5.239739 3.574735 4.856545 11.537982 2.710733 40 H 7.610657 5.824713 5.182790 15.113557 4.721320 41 H 7.551754 5.214327 5.543797 13.995468 4.712516 42 H 6.455810 3.238475 2.154290 13.229900 3.899649 43 H 3.360470 7.262699 8.639075 7.730693 5.753906 44 H 7.313946 2.102192 2.147114 12.558496 4.908941 45 H 4.100026 8.278247 9.964940 5.639581 7.050790 46 H 2.451627 6.290987 8.454772 5.659160 4.960690 47 H 5.843661 9.823502 11.703343 3.494053 8.888621 48 H 4.848786 8.235600 10.466102 3.496466 7.360481 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523895 2.528128 0.000000 14 C 1.524794 3.895198 3.054869 0.000000 15 C 1.500904 2.891462 3.860053 2.486131 0.000000 16 C 3.179195 3.076473 1.394661 3.842005 4.498224 17 C 3.553764 3.652511 1.396520 3.585020 4.891303 18 C 3.666675 4.442201 5.891747 4.265153 2.218297 19 C 4.457104 4.381534 2.451953 4.861698 5.836616 20 C 4.733455 4.810438 2.440642 4.650657 6.149996 21 C 4.799451 2.533355 3.409687 5.987518 5.400671 22 C 3.907430 4.471279 6.143835 4.791304 2.435707 23 C 5.075357 5.079036 2.796807 5.175447 6.523631 24 C 4.929046 5.610397 7.042690 5.291558 3.578411 25 C 5.597434 3.470853 4.016444 6.502180 6.177420 26 C 6.158707 6.675964 8.310765 6.601990 4.722294 27 C 5.217394 5.986487 7.111014 5.282647 4.125232 28 C 7.352252 7.845507 9.431804 7.661232 5.971380 29 C 6.580603 7.265781 8.389298 6.553283 5.509648 30 C 7.542990 8.113664 9.476135 7.649049 6.310179 31 C 8.914589 9.449778 10.781082 8.945376 7.717087 32 H 1.096410 2.809783 2.636878 2.154109 2.110498 33 H 2.851872 1.093996 3.455850 4.176176 2.635758 34 H 2.731680 1.090970 2.896968 4.205676 3.036669 35 H 2.158979 4.170154 3.514602 1.090796 2.740521 36 H 2.167987 4.229420 2.680058 1.093078 3.440454 37 H 2.163992 4.700742 4.004126 1.092234 2.730287 38 H 3.219883 2.427367 2.700651 3.758991 3.739543 39 H 3.729562 3.896652 2.129581 3.571774 4.902912 40 H 5.176906 5.056855 3.427819 5.654844 6.488171 41 H 5.612113 5.724821 3.426226 5.346699 7.002378 42 H 4.941357 2.867873 3.712618 6.210330 5.538479 43 H 4.943489 5.323713 7.137071 5.843304 3.496645 44 H 6.457729 4.453933 4.810887 7.230932 7.034237 45 H 6.338879 6.761998 8.541411 6.941218 4.845063 46 H 4.566590 5.466430 6.299762 4.475828 3.721171 47 H 8.291783 8.707737 10.400047 8.655474 6.867537 48 H 7.049207 7.764512 8.672659 6.855208 6.145369 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647487 6.784433 0.000000 19 C 1.384873 2.785149 8.006376 0.000000 20 C 2.756713 1.390827 8.123587 2.426491 0.000000 21 C 3.395760 4.143427 6.899919 4.112562 4.759175 22 C 6.636796 7.236634 1.376632 7.996797 8.513296 23 C 2.366881 2.386572 8.637085 1.387611 1.386779 24 C 7.931069 7.777292 1.464054 9.278643 9.145676 25 C 4.554758 4.142124 7.401593 5.146839 4.773809 26 C 9.119094 9.113137 2.504181 10.485549 10.482187 27 C 8.176134 7.607577 2.480499 9.466464 8.969256 28 C 10.328519 10.123754 3.773090 11.685008 11.502495 29 C 9.503003 8.786757 3.757677 10.776228 10.136628 30 C 10.510849 9.986792 4.271323 11.827134 11.355033 31 C 11.859780 11.211329 5.695603 13.160979 12.568348 32 H 2.769705 3.844229 4.308319 3.996543 4.816388 33 H 4.133912 4.468219 3.673075 5.458641 5.721037 34 H 2.955275 4.205459 4.691734 4.242665 5.209190 35 H 4.559857 3.784339 4.074279 5.579476 4.945757 36 H 3.379053 2.952143 5.331983 4.161909 3.806086 37 H 4.573950 4.587237 4.289319 5.536636 5.542854 38 H 3.978198 2.870624 4.925266 5.028320 4.182245 39 H 3.351036 1.084860 6.558158 3.869944 2.150262 40 H 2.153834 3.867858 8.670400 1.082761 3.411900 41 H 3.840296 2.165656 8.884523 3.400903 1.083690 42 H 3.303281 4.635462 7.130833 3.951810 5.138561 43 H 7.548248 8.268251 2.220575 8.899560 9.533109 44 H 5.435137 4.670941 8.140066 5.901541 5.186227 45 H 9.208192 9.472915 2.734155 10.582463 10.821011 46 H 7.440788 6.678575 2.669555 8.680555 8.021320 47 H 11.245378 11.140096 4.649581 12.613016 12.519756 48 H 9.870578 8.903087 4.627660 11.085667 10.214230 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723729 8.821390 0.000000 24 C 7.994624 2.533732 9.796692 0.000000 25 C 2.085306 7.657291 5.221758 8.219293 0.000000 26 C 8.974655 3.015108 11.080935 1.403912 9.264458 27 C 8.317352 3.777309 9.791407 1.403538 8.225249 28 C 10.090741 4.397874 12.196533 2.425970 10.184629 29 C 9.508931 4.954635 11.033031 2.425551 9.245465 30 C 10.342729 5.214095 12.184407 2.807394 10.184069 31 C 11.612906 6.614130 13.458567 4.231685 11.318495 32 H 4.773006 4.222398 4.851903 5.680350 5.927224 33 H 3.264144 3.768751 6.109635 4.733821 3.892602 34 H 2.652422 4.405124 5.197472 5.996626 4.134082 35 H 6.309740 4.890197 5.711301 4.853403 6.498721 36 H 5.959335 5.810168 4.313426 6.357852 6.442320 37 H 6.870182 4.718016 5.939294 5.299442 7.528081 38 H 3.745295 5.584032 5.077306 5.662160 3.233584 39 H 4.630744 7.201561 3.375299 7.383631 4.210767 40 H 4.574103 8.513525 2.162321 10.004153 5.851618 41 H 5.588241 9.380808 2.143820 9.809160 5.276366 42 H 1.081565 6.844435 4.822629 8.335312 3.146580 43 H 7.522074 1.080758 9.787878 2.939630 8.432738 44 H 3.129541 8.504327 5.764720 8.832235 1.080919 45 H 9.005748 2.708420 11.298713 2.163366 9.506310 46 H 7.777157 4.045942 8.906278 2.146337 7.594999 47 H 10.900016 5.056741 13.176112 3.410038 11.046432 48 H 9.928895 5.899843 11.210773 3.409734 9.468609 26 27 28 29 30 26 C 0.000000 27 C 2.414069 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787069 1.384748 2.425882 0.000000 30 C 2.413738 2.414662 1.404360 1.403196 0.000000 31 C 3.715596 3.717512 2.451656 2.452292 1.424292 32 H 6.802613 6.134404 8.069201 7.512445 8.389208 33 H 5.734577 5.161742 6.871271 6.399425 7.168798 34 H 6.955266 6.571792 8.213709 7.890928 8.637528 35 H 6.225568 4.586024 7.152338 5.774827 6.967989 36 H 7.682179 6.278522 8.727080 7.515279 8.662737 37 H 6.519075 5.390919 7.583156 6.633913 7.641676 38 H 6.927631 5.443302 7.822239 6.537936 7.659972 39 H 8.748924 7.038413 9.653265 8.127762 9.384965 40 H 11.153712 10.296055 12.400267 11.631955 12.629315 41 H 11.172899 9.499187 12.119627 10.589296 11.862312 42 H 9.255633 8.802750 10.448065 10.048073 10.819002 43 H 2.899500 4.318191 4.233323 5.311759 5.286021 44 H 9.878161 8.704667 10.699625 9.622088 10.589307 45 H 1.085905 3.403537 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873141 2.148420 3.401839 47 H 2.147353 3.873542 1.084925 3.407896 2.157861 48 H 3.872098 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785007 0.000000 33 H 8.493031 3.323302 0.000000 34 H 10.012427 2.573925 1.777382 0.000000 35 H 8.201884 3.060710 4.261727 4.705370 0.000000 36 H 9.931967 2.501681 4.732845 4.523247 1.773749 37 H 8.933316 2.490624 4.906046 4.844865 1.770905 38 H 8.844274 4.030104 2.545925 3.488702 3.450568 39 H 10.542765 4.290548 4.498920 4.655667 3.447068 40 H 13.988717 4.534105 6.139673 4.712860 6.466382 41 H 13.013040 5.789948 6.570624 6.213117 5.494959 42 H 12.133698 4.677716 3.659840 2.547635 6.693050 43 H 6.614757 5.160040 4.578968 5.160177 5.955481 44 H 11.640378 6.868872 4.780294 5.185987 7.113027 45 H 4.581576 6.831970 5.837636 6.879617 6.722806 46 H 4.597806 5.565698 4.765127 6.144720 3.667617 47 H 2.672106 8.948541 7.712211 9.010700 8.191808 48 H 2.672910 8.043448 6.954965 8.483751 5.960776 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954040 4.796589 0.000000 39 H 3.081211 4.623955 2.399956 0.000000 40 H 4.984034 6.207747 6.003293 4.952619 0.000000 41 H 4.463307 6.231771 4.737229 2.503026 4.298581 42 H 6.173221 6.984107 4.554730 5.285805 4.175730 43 H 6.857829 5.701223 6.556709 8.253498 9.349829 44 H 7.131548 8.289161 3.756413 4.580498 6.634640 45 H 8.023234 6.800258 7.375099 9.220805 11.163528 46 H 5.405860 4.700808 4.633997 6.056387 9.559678 47 H 9.731614 8.533210 8.814920 10.696023 13.291135 48 H 7.733403 6.992210 6.707710 8.142550 11.996406 41 42 43 44 45 41 H 0.000000 42 H 6.056166 0.000000 43 H 10.419723 7.490145 0.000000 44 H 5.487876 4.162591 9.281947 0.000000 45 H 11.585925 9.171722 2.222610 10.194662 0.000000 46 H 8.502186 8.314948 4.795159 8.049540 4.295394 47 H 13.159672 11.215420 4.679583 11.567060 2.457524 48 H 10.561632 10.547197 6.336932 9.744436 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608061 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3789021583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3597 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2319 1753. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 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 -0.000001084 -0.000004038 -0.000001652 2 9 -0.000000716 -0.000003325 -0.000002770 3 9 0.000000275 0.000002500 -0.000004319 4 8 0.000000406 0.000002052 0.000000762 5 7 -0.000000557 -0.000001148 0.000003593 6 7 -0.000000496 -0.000000211 -0.000000457 7 7 -0.000001222 -0.000000355 0.000003531 8 7 -0.000000926 -0.000002588 0.000004370 9 7 0.000000400 0.000003194 0.000004821 10 6 0.000000178 0.000000480 -0.000000815 11 6 0.000000426 -0.000000576 -0.000002663 12 6 0.000000008 -0.000002054 0.000000980 13 6 -0.000000100 0.000000702 -0.000001646 14 6 0.000000308 0.000001881 -0.000004550 15 6 -0.000000157 -0.000001984 -0.000003094 16 6 0.000000323 -0.000000837 -0.000002983 17 6 0.000000731 0.000003081 -0.000001141 18 6 -0.000000099 -0.000001555 -0.000000329 19 6 -0.000000565 -0.000000397 -0.000003926 20 6 0.000000939 0.000003746 -0.000002381 21 6 -0.000000094 -0.000002534 0.000003576 22 6 -0.000000997 -0.000004844 -0.000001019 23 6 0.000000766 0.000001964 -0.000003188 24 6 -0.000000283 -0.000000785 0.000000537 25 6 0.000001451 0.000001424 0.000006070 26 6 -0.000000540 -0.000002193 0.000001133 27 6 0.000000278 0.000001655 0.000001391 28 6 -0.000000505 -0.000001195 0.000002129 29 6 0.000000577 0.000002720 0.000002354 30 6 0.000000199 0.000001271 0.000002928 31 6 0.000001008 0.000002586 0.000003524 32 1 -0.000000473 -0.000002056 -0.000003856 33 1 -0.000000516 -0.000002069 0.000002368 34 1 -0.000000868 -0.000003881 0.000000231 35 1 0.000000625 0.000003062 -0.000003328 36 1 0.000000540 0.000002471 -0.000005094 37 1 0.000000386 0.000001175 -0.000006107 38 1 0.000000439 0.000002239 0.000002252 39 1 0.000000913 0.000004453 -0.000000544 40 1 -0.000000252 -0.000001828 -0.000004367 41 1 0.000001171 0.000005577 -0.000002067 42 1 -0.000001069 -0.000004624 0.000002259 43 1 -0.000001156 -0.000005856 -0.000000566 44 1 0.000000146 0.000001670 0.000006980 45 1 -0.000000901 -0.000004206 0.000001142 46 1 0.000000530 0.000002820 0.000000617 47 1 -0.000000443 -0.000002302 0.000002864 48 1 0.000000994 0.000004716 0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006980 RMS 0.000002430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000844 RMS 0.000000154 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 2.68D-11 DEPred=-4.14D-11 R=-6.48D-01 Trust test=-6.48D-01 RLast= 9.63D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 Eigenvalues --- 0.00105 0.00241 0.00317 0.00485 0.00510 Eigenvalues --- 0.00811 0.00994 0.01313 0.01515 0.01553 Eigenvalues --- 0.01576 0.01802 0.01882 0.02030 0.02041 Eigenvalues --- 0.02115 0.02122 0.02130 0.02150 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02269 0.02276 0.02372 Eigenvalues --- 0.02458 0.02590 0.02681 0.03163 0.03948 Eigenvalues --- 0.04790 0.04914 0.05222 0.05498 0.05636 Eigenvalues --- 0.05682 0.05836 0.05907 0.06108 0.06653 Eigenvalues --- 0.07136 0.08092 0.08288 0.09409 0.12290 Eigenvalues --- 0.14621 0.15748 0.15904 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16057 0.16108 0.16191 0.16372 0.17221 Eigenvalues --- 0.17522 0.19112 0.20074 0.21226 0.22004 Eigenvalues --- 0.22538 0.22867 0.23456 0.23824 0.24188 Eigenvalues --- 0.24278 0.24391 0.24718 0.24954 0.25034 Eigenvalues --- 0.25119 0.25755 0.25956 0.26355 0.27008 Eigenvalues --- 0.27862 0.28302 0.29759 0.30514 0.32217 Eigenvalues --- 0.32609 0.33051 0.33901 0.34065 0.34375 Eigenvalues --- 0.34499 0.34570 0.34653 0.34904 0.35351 Eigenvalues --- 0.35363 0.35378 0.35479 0.35538 0.35575 Eigenvalues --- 0.35676 0.35873 0.35958 0.36522 0.36722 Eigenvalues --- 0.37340 0.41200 0.41490 0.42024 0.42260 Eigenvalues --- 0.43080 0.43378 0.44888 0.45299 0.46107 Eigenvalues --- 0.46678 0.46997 0.47174 0.47263 0.47547 Eigenvalues --- 0.48134 0.48665 0.49890 0.50905 0.51241 Eigenvalues --- 0.52287 0.53028 0.54377 0.55563 0.60641 Eigenvalues --- 0.62391 0.65261 1.22617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.18013243D-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= 1.04530487D-03 Quartic linear search produced a step of -0.73531. Iteration 1 RMS(Cart)= 0.00007119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 -0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 -0.00000 0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 -0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 -0.00000 0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56059 0.00000 -0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 -0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 -0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 -0.00000 0.00000 -0.00000 2.63904 R26 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 -0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62221 R35 2.04612 0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R37 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 -0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 -0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 -0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 -0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 -0.00000 0.00000 0.00000 2.05206 R45 2.61679 0.00000 -0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 -0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 0.00000 -0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 -0.00000 -0.00000 0.00000 -0.00000 2.26897 A6 1.95277 0.00000 -0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 -0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 -0.00000 -0.00000 -0.00000 1.86422 A10 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89868 A11 1.93398 0.00000 0.00000 -0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92280 A13 1.91321 -0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 -0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 -0.00000 0.00000 0.00000 1.87932 A21 1.93360 -0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 -0.00000 -0.00000 -0.00000 1.90111 A23 1.87630 0.00000 0.00000 0.00000 0.00000 1.87630 A24 1.89478 0.00000 -0.00000 0.00000 0.00000 1.89478 A25 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A26 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 -0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 -0.00000 -0.00000 0.00000 0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92807 0.00000 -0.00000 0.00000 0.00000 1.92808 A33 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 0.00000 1.89114 A36 1.98664 -0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 0.00000 2.11178 A38 2.18474 0.00000 -0.00000 0.00000 0.00000 2.18474 A39 2.07754 0.00000 -0.00000 0.00000 0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 -0.00000 -0.00000 0.00000 0.00000 2.16079 A42 2.13341 0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05404 -0.00000 -0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 -0.00000 0.00000 -0.00000 -0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 0.00000 -0.00000 0.00000 0.00000 2.20277 A48 2.04611 -0.00000 -0.00000 0.00000 0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 0.00000 -0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A53 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 -0.00000 -0.00000 0.00000 0.00000 1.93264 A55 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 0.00000 0.00000 -0.00000 -0.00000 2.21476 A57 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A58 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 -0.00000 -0.00000 -0.00000 -0.00000 2.24940 A60 2.06880 0.00000 -0.00000 0.00000 0.00000 2.06880 A61 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 0.00000 -0.00000 0.00000 0.00000 2.12303 A64 2.09009 -0.00000 -0.00000 -0.00000 -0.00000 2.09008 A65 2.07007 -0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 -0.00000 0.00000 -0.00000 -0.00000 2.01723 A67 2.11499 0.00000 -0.00000 0.00000 0.00000 2.11499 A68 2.15093 0.00000 0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 0.00000 -0.00000 -0.00000 -0.00000 2.11165 A70 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 0.00000 -0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A78 2.09470 0.00000 -0.00000 0.00000 0.00000 2.09470 A79 2.10111 -0.00000 -0.00000 0.00000 0.00000 2.10111 A80 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 0.00000 -0.00000 0.00000 0.00000 2.09716 A83 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 0.00000 -0.00000 0.00000 0.00000 3.14196 D1 0.00759 -0.00000 -0.00001 0.00000 -0.00001 0.00758 D2 -3.12624 -0.00000 -0.00000 0.00000 -0.00000 -3.12624 D3 -0.00677 0.00000 0.00001 -0.00001 0.00000 -0.00676 D4 -3.13895 0.00000 0.00000 -0.00001 -0.00001 -3.13896 D5 -2.86515 0.00000 0.00001 0.00001 0.00002 -2.86513 D6 -0.79003 0.00000 0.00001 0.00002 0.00002 -0.79001 D7 1.33508 0.00000 0.00001 0.00001 0.00002 1.33510 D8 3.00411 0.00000 -0.00000 -0.00001 -0.00001 3.00410 D9 0.01703 0.00000 0.00001 -0.00000 0.00001 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0.00000 -0.00000 -0.00132 D100 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D101 3.14139 -0.00000 0.00000 0.00001 0.00001 3.14140 D102 0.00233 0.00000 0.00000 0.00002 0.00002 0.00235 D103 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D104 -3.13914 0.00000 0.00000 0.00002 0.00002 -3.13912 D105 -3.14098 0.00000 -0.00000 -0.00001 -0.00001 -3.14099 D106 0.00195 0.00000 -0.00000 -0.00001 -0.00001 0.00195 D107 0.00049 0.00000 -0.00000 -0.00001 -0.00001 0.00048 D108 -3.13976 0.00000 -0.00000 -0.00000 -0.00001 -3.13977 D109 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 -0.00000 -0.00001 -0.00001 3.13862 D112 -0.00164 -0.00000 -0.00000 -0.00001 -0.00001 -0.00164 D113 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14153 D115 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D117 0.00059 0.00000 -0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.293960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748779 -1.474059 2.591866 2 9 0 -3.556549 -1.010167 1.735131 3 9 0 -6.955983 -0.992603 -1.492272 4 8 0 -0.810342 0.375849 -1.215148 5 7 0 -2.234203 1.998545 0.848004 6 7 0 1.595321 -1.030816 0.201892 7 7 0 -2.016869 2.782185 -0.242923 8 7 0 -3.910053 3.419692 0.835867 9 7 0 8.776972 0.626089 -1.724480 10 6 0 -1.520684 -0.153903 -0.118109 11 6 0 -0.845421 -1.511498 0.243088 12 6 0 -1.408717 0.829665 1.069323 13 6 0 -2.986972 -0.390787 -0.483425 14 6 0 -0.756463 -2.418321 -0.979514 15 6 0 0.511064 -1.322064 0.856908 16 6 0 -3.938717 -0.806496 0.447406 17 6 0 -3.444715 -0.188195 -1.787149 18 6 0 2.681743 -0.902556 1.038575 19 6 0 -5.273680 -1.015090 0.143701 20 6 0 -4.773782 -0.386271 -2.145959 21 6 0 -3.370260 2.384579 1.459807 22 6 0 2.405890 -1.105370 2.371949 23 6 0 -5.667851 -0.797326 -1.168805 24 6 0 3.989002 -0.576468 0.465692 25 6 0 -3.050662 3.614671 -0.193443 26 6 0 5.137245 -0.467007 1.266020 27 6 0 4.110764 -0.365841 -0.916600 28 6 0 6.366121 -0.158376 0.710299 29 6 0 5.335777 -0.056922 -1.483556 30 6 0 6.476991 0.049805 -0.674113 31 6 0 7.740035 0.366506 -1.251200 32 1 0 -1.489983 -1.978017 0.997419 33 1 0 -0.365314 1.144778 1.163344 34 1 0 -1.726607 0.376701 2.009528 35 1 0 -0.106973 -1.970816 -1.732998 36 1 0 -1.745218 -2.573840 -1.418828 37 1 0 -0.345595 -3.392046 -0.703790 38 1 0 -1.052974 1.316743 -1.281906 39 1 0 -2.721945 0.128314 -2.531694 40 1 0 -5.976938 -1.332643 0.903280 41 1 0 -5.118392 -0.226930 -3.160966 42 1 0 -3.747962 1.890698 2.344797 43 1 0 3.078133 -1.066714 3.217308 44 1 0 -3.176088 4.395585 -0.930211 45 1 0 5.071567 -0.627276 2.338023 46 1 0 3.223978 -0.448471 -1.535586 47 1 0 7.247657 -0.076896 1.337450 48 1 0 5.420473 0.104201 -2.553226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414186 0.000000 3 F 8.733576 4.687493 0.000000 4 O 4.510695 4.262257 6.302251 0.000000 5 N 4.898797 3.404107 6.059626 2.986154 0.000000 6 N 2.573922 5.375222 8.717595 3.126327 4.925417 7 N 5.813815 4.545904 6.340722 2.862059 1.360679 8 N 6.981193 4.534016 5.845192 4.804150 2.197335 9 N 9.353787 12.913635 15.817711 9.604094 11.390666 10 C 3.773227 2.883128 5.668705 1.410219 2.464856 11 C 2.838950 3.134922 6.373358 2.385322 3.822962 12 C 3.504293 2.905419 6.376095 2.404747 1.447995 13 C 4.958501 2.372770 4.139204 2.420923 2.836947 14 C 3.989003 4.146405 6.381978 2.804606 5.003224 15 C 1.757752 4.173011 7.834793 2.987044 4.308481 16 C 5.197786 1.358592 3.591780 3.734803 3.306675 17 C 6.197952 3.618646 3.614282 2.754133 3.631970 18 C 2.544736 6.277982 9.964892 4.348361 5.711325 19 C 6.517222 2.341198 2.346713 4.868528 4.337795 20 C 7.357239 4.115065 2.357318 4.141992 4.593542 21 C 5.756486 3.410983 5.742607 4.212310 1.346830 22 C 1.711815 5.997105 10.128652 5.040379 5.786809 23 C 7.468183 3.596629 1.342404 4.997388 4.865630 24 C 3.978106 7.663870 11.126523 5.173571 6.745749 25 C 6.934614 5.036313 6.177821 4.068523 2.088799 26 C 4.693682 8.723367 12.414935 6.499261 7.784082 27 C 4.984016 8.138459 11.099420 4.985631 6.997338 28 C 6.068430 10.011753 13.528700 7.449454 8.867741 29 C 6.297451 9.504845 12.327325 6.167180 8.183257 30 C 6.767658 10.373038 13.498178 7.314660 9.055348 31 C 8.187459 11.765466 14.760699 8.550458 10.322578 32 H 2.794332 2.398259 6.086605 3.301220 4.048362 33 H 3.184365 3.892905 7.420082 2.539001 2.078726 34 H 3.145150 2.312441 6.440806 3.352324 2.058438 35 H 4.436612 4.985011 6.922701 2.503943 5.190617 36 H 4.849248 3.958970 5.445896 3.100990 5.126825 37 H 3.967075 4.683151 7.076459 3.830732 5.918900 38 H 5.103039 4.559047 6.342149 0.973966 2.529164 39 H 6.392526 4.494274 4.501548 2.334265 3.893330 40 H 6.935892 2.579584 2.610139 5.839555 5.010783 41 H 8.311083 5.198516 2.597602 4.765379 5.416929 42 H 5.621683 2.970413 5.773034 4.857735 2.131546 43 H 2.446016 6.798459 11.084635 6.070246 6.574977 44 H 7.890648 6.039118 6.605762 4.672924 3.129696 45 H 4.412252 8.657624 12.628008 6.944648 7.905021 46 H 4.920803 7.549082 10.194585 4.130124 6.439031 47 H 6.764690 10.851728 14.511693 8.464755 9.718676 48 H 7.126542 10.010931 12.470175 6.378660 8.587838 6 7 8 9 10 6 N 0.000000 7 N 5.271124 0.000000 8 N 7.107608 2.270319 0.000000 9 N 7.617897 11.106338 13.240854 0.000000 10 C 3.252824 2.980334 4.403378 10.451342 0.000000 11 C 2.487966 4.477076 5.836094 10.051421 1.558688 12 C 3.638415 2.429850 3.608245 10.563855 1.545942 13 C 4.677254 3.326664 4.136709 11.872853 1.529565 14 C 2.975194 5.401523 6.879182 10.035427 2.540402 15 C 1.299802 4.944181 6.483129 8.876041 2.538357 16 C 5.544021 4.129005 4.244100 12.979142 2.567599 17 C 5.483453 3.639579 4.484819 12.248943 2.547305 18 C 1.377245 6.107086 7.885094 6.864622 4.422533 19 C 6.869265 5.017529 4.691041 14.269001 3.859425 20 C 6.818601 4.610990 4.911483 13.595053 3.840419 21 C 6.156644 2.211119 1.323684 12.680190 3.514916 22 C 2.317698 6.442936 7.920030 7.769773 4.745910 23 C 7.395066 5.196136 4.989169 14.525419 4.326309 24 C 2.450660 6.917599 8.860102 5.400708 5.556621 25 C 6.581944 1.328235 1.355009 12.295064 4.068004 26 C 3.741053 8.000969 9.856220 4.835862 6.807486 27 C 2.832078 6.921834 9.040736 4.838398 5.691723 28 C 4.876491 8.934766 10.882008 3.515072 7.930194 29 C 4.216659 7.978790 10.146523 3.516585 6.991774 30 C 5.076006 8.932943 11.023923 2.593315 8.019567 31 C 6.466954 10.101945 12.223025 1.169024 9.344284 32 H 3.324027 4.947280 5.917610 10.936200 2.138396 33 H 3.082481 2.717779 4.224649 9.601560 2.159531 34 H 4.035326 3.308193 3.924884 11.150344 2.202449 35 H 2.743210 5.334702 7.079552 9.255726 2.812049 36 H 4.020803 5.490314 6.759629 11.002248 2.756516 37 H 3.187918 6.413009 7.840643 10.020402 3.494199 38 H 3.837467 2.038651 4.131617 9.864112 1.932868 39 H 5.239738 3.574722 4.856464 11.537957 2.710732 40 H 7.610661 5.824753 5.182784 15.113558 4.721320 41 H 7.551753 5.214326 5.543699 13.995437 4.712516 42 H 6.455847 3.238476 2.154290 13.229974 3.899623 43 H 3.360469 7.262662 8.639089 7.730694 5.753899 44 H 7.313947 2.102193 2.147114 12.558487 4.908942 45 H 4.100022 8.278383 9.965136 5.639582 7.050847 46 H 2.451628 6.290834 8.454637 5.659161 4.960629 47 H 5.843659 9.823612 11.703513 3.494053 8.888666 48 H 4.848786 8.235481 10.466000 3.496466 7.360440 11 12 13 14 15 11 C 0.000000 12 C 2.545783 0.000000 13 C 2.523897 2.528125 0.000000 14 C 1.524794 3.895200 3.054861 0.000000 15 C 1.500904 2.891472 3.860055 2.486132 0.000000 16 C 3.179191 3.076476 1.394660 3.841982 4.498228 17 C 3.553775 3.652500 1.396520 3.585029 4.891306 18 C 3.666674 4.442229 5.891751 4.265149 2.218297 19 C 4.457103 4.381533 2.451953 4.861679 5.836622 20 C 4.733466 4.810426 2.440642 4.650664 6.150001 21 C 4.799441 2.533355 3.409650 5.987493 5.400681 22 C 3.907430 4.471288 6.143838 4.791307 2.435707 23 C 5.075363 5.079029 2.796808 5.175441 6.523638 24 C 4.929045 5.610433 7.042693 5.291548 3.578410 25 C 5.597433 3.470853 4.016446 6.502173 6.177416 26 C 6.158705 6.676052 8.310792 6.601958 4.722293 27 C 5.217392 5.986467 7.110985 5.282663 4.125231 28 C 7.352249 7.845587 9.431826 7.661203 5.971379 29 C 6.580600 7.265770 8.389271 6.553293 5.509647 30 C 7.542987 8.113701 9.476133 7.649038 6.310178 31 C 8.914586 9.449815 10.781078 8.945365 7.717086 32 H 1.096410 2.809778 2.636888 2.154109 2.110499 33 H 2.851872 1.093996 3.455850 4.176184 2.635763 34 H 2.731683 1.090970 2.896959 4.205675 3.036693 35 H 2.158980 4.170159 3.514587 1.090796 2.740522 36 H 2.167987 4.229417 2.680047 1.093078 3.440454 37 H 2.163993 4.700744 4.004122 1.092234 2.730288 38 H 3.219881 2.427360 2.700663 3.758998 3.739524 39 H 3.729576 3.896637 2.129580 3.571797 4.902914 40 H 5.176902 5.056856 3.427819 5.654819 6.488176 41 H 5.612127 5.724807 3.426226 5.346714 7.002385 42 H 4.941342 2.867873 3.712562 6.210295 5.538497 43 H 4.943490 5.323713 7.137072 5.843311 3.496646 44 H 6.457729 4.453933 4.810897 7.230929 7.034229 45 H 6.338876 6.762126 8.541460 6.941169 4.845061 46 H 4.566587 5.466356 6.299704 4.475873 3.721169 47 H 8.291780 8.707844 10.400083 8.655433 6.867536 48 H 7.049205 7.764470 8.672613 6.855233 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784432 0.000000 19 C 1.384873 2.785149 8.006386 0.000000 20 C 2.756712 1.390827 8.123587 2.426491 0.000000 21 C 3.395741 4.143360 6.899959 4.112528 4.759100 22 C 6.636809 7.236634 1.376632 7.996813 8.513301 23 C 2.366881 2.386572 8.637090 1.387611 1.386779 24 C 7.931077 7.777287 1.464054 9.278650 9.145671 25 C 4.554782 4.142097 7.401599 5.146860 4.773783 26 C 9.119127 9.113156 2.504181 10.485578 10.482203 27 C 8.176113 7.607540 2.480498 9.466443 8.969219 28 C 10.328546 10.123766 3.773090 11.685031 11.502504 29 C 9.502984 8.786719 3.757676 10.776206 10.136589 30 C 10.510853 9.986778 4.271323 11.827134 11.355017 31 C 11.859782 11.211313 5.695603 13.160977 12.568329 32 H 2.769707 3.844250 4.308319 3.996552 4.816412 33 H 4.133914 4.468214 3.673105 5.458641 5.721031 34 H 2.955269 4.205444 4.691780 4.242655 5.209173 35 H 4.559831 3.784335 4.074277 5.579451 4.945749 36 H 3.379019 2.952160 5.331980 4.161879 3.806097 37 H 4.573931 4.587251 4.289309 5.536622 5.542867 38 H 3.978213 2.870633 4.925245 5.028336 4.182255 39 H 3.351036 1.084860 6.558152 3.869944 2.150262 40 H 2.153833 3.867858 8.670412 1.082761 3.411900 41 H 3.840296 2.165656 8.884521 3.400902 1.083689 42 H 3.303231 4.635378 7.130890 3.951739 5.138461 43 H 7.548262 8.268248 2.220575 8.899578 9.533111 44 H 5.435170 4.670925 8.140061 5.901575 5.186214 45 H 9.208245 9.472955 2.734154 10.582512 10.821048 46 H 7.440742 6.678510 2.669554 8.680510 8.021259 47 H 11.245419 11.140121 4.649581 12.613053 12.519778 48 H 9.870542 8.903028 4.627660 11.085627 10.214170 21 22 23 24 25 21 C 0.000000 22 C 6.809967 0.000000 23 C 4.723668 8.821401 0.000000 24 C 7.994674 2.533732 9.796692 0.000000 25 C 2.085307 7.657282 5.221756 8.219305 0.000000 26 C 8.974783 3.015110 11.080956 1.403912 9.264553 27 C 8.317321 3.777307 9.791378 1.403538 8.225171 28 C 10.090862 4.397876 12.196548 2.425969 10.184715 29 C 9.508911 4.954634 11.033000 2.425551 9.245395 30 C 10.342782 5.214095 12.184398 2.807394 10.184080 31 C 11.612959 6.614131 13.458555 4.231685 11.318505 32 H 4.772996 4.222401 4.851921 5.680348 5.927228 33 H 3.264153 3.768748 6.109631 4.733865 3.892600 34 H 2.652426 4.405157 5.197456 5.996678 4.134084 35 H 6.309715 4.890200 5.711283 4.853396 6.498707 36 H 5.959296 5.810171 4.313416 6.357845 6.442314 37 H 6.870163 4.718021 5.939294 5.299424 7.528075 38 H 3.745274 5.583998 5.077320 5.662144 3.233571 39 H 4.630672 7.201554 3.375299 7.383620 4.210720 40 H 4.574083 8.513545 2.162321 10.004162 5.851651 41 H 5.588155 9.380811 2.143820 9.809151 5.276324 42 H 1.081566 6.844491 4.822535 8.335380 3.146581 43 H 7.522101 1.080758 9.787890 2.939629 8.432716 44 H 3.129542 8.504307 5.764732 8.832235 1.080919 45 H 9.005941 2.708424 11.298754 2.163365 9.506473 46 H 7.777051 4.045938 8.906226 2.146336 7.594838 47 H 10.900183 5.056743 13.176140 3.410038 11.046568 48 H 9.928824 5.899841 11.210723 3.409734 9.468479 26 27 28 29 30 26 C 0.000000 27 C 2.414069 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787069 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715596 3.717512 2.451656 2.452292 1.424292 32 H 6.802606 6.134406 8.069195 7.512446 8.389205 33 H 5.734680 5.161725 6.871367 6.399422 7.168846 34 H 6.955366 6.571795 8.213802 7.890939 8.637581 35 H 6.225542 4.586039 7.152313 5.774836 6.967979 36 H 7.682151 6.278536 8.727054 7.515288 8.662727 37 H 6.519014 5.390950 7.583100 6.633933 7.641656 38 H 6.927662 5.443227 7.822265 6.537871 7.659956 39 H 8.748937 7.038368 9.653271 8.127717 9.384945 40 H 11.153743 10.296038 12.400293 11.631938 12.629319 41 H 11.172910 9.499146 12.119630 10.589251 11.862290 42 H 9.255779 8.802741 10.448204 10.048075 10.819075 43 H 2.899503 4.318188 4.233326 5.311757 5.286021 44 H 9.878246 8.704571 10.699700 9.621998 10.589302 45 H 1.085905 3.403536 2.131953 3.872928 3.392141 46 H 3.392629 1.084602 3.873141 2.148421 3.401839 47 H 2.147353 3.873542 1.084925 3.407896 2.157860 48 H 3.872098 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785004 0.000000 33 H 8.493080 3.323291 0.000000 34 H 10.012480 2.573918 1.777382 0.000000 35 H 8.201874 3.060710 4.261744 4.705374 0.000000 36 H 9.931956 2.501679 4.732849 4.523235 1.773750 37 H 8.933296 2.490625 4.906052 4.844868 1.770905 38 H 8.844258 4.030105 2.545918 3.488696 3.450572 39 H 10.542742 4.290571 4.498913 4.655652 3.447077 40 H 13.988718 4.534108 6.139673 4.712851 6.466353 41 H 13.013013 5.789976 6.570615 6.213097 5.494956 42 H 12.133772 4.677698 3.659855 2.547640 6.693019 43 H 6.614758 5.160045 4.578951 5.160204 5.955487 44 H 11.640371 6.868880 4.780290 5.185989 7.113016 45 H 4.581577 6.831958 5.837783 6.879756 6.722766 46 H 4.597807 5.565704 4.765048 6.144675 3.667662 47 H 2.672105 8.948532 7.712336 9.010818 8.191774 48 H 2.672909 8.043452 6.954928 8.483733 5.960799 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954059 4.796593 0.000000 39 H 3.081250 4.623981 2.399958 0.000000 40 H 4.983995 6.207724 6.003309 4.952618 0.000000 41 H 4.463331 6.231794 4.737237 2.503026 4.298581 42 H 6.173164 6.984080 4.554708 5.285724 4.175672 43 H 6.857835 5.701236 6.556664 8.253485 9.349853 44 H 7.131550 8.289158 3.756403 4.580458 6.634685 45 H 8.023191 6.800163 7.375168 9.220839 11.163579 46 H 5.405898 4.700891 4.633859 6.056311 9.559639 47 H 9.731577 8.533132 8.814972 10.696043 13.291174 48 H 7.733427 6.992260 6.707610 8.142482 11.996372 41 42 43 44 45 41 H 0.000000 42 H 6.056058 0.000000 43 H 10.419723 7.490203 0.000000 44 H 5.487846 4.162592 9.281912 0.000000 45 H 11.585957 9.171932 2.222617 10.194817 0.000000 46 H 8.502121 8.314868 4.795154 8.049360 4.295393 47 H 13.159688 11.215606 4.679588 11.567187 2.457526 48 H 10.561565 10.547151 6.336929 9.744281 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483068 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933560 0.0608060 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3793034104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000001 0.000001 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 0.000004 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3597 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3351 2944. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 5 cycles NFock= 5 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 -0.000000990 -0.000004481 -0.000002030 2 9 -0.000000705 -0.000003252 -0.000002967 3 9 0.000000447 0.000002496 -0.000004271 4 8 0.000000594 0.000002201 0.000000717 5 7 -0.000000710 -0.000001579 0.000002691 6 7 -0.000000140 -0.000000181 -0.000000895 7 7 -0.000000410 -0.000000222 0.000004125 8 7 -0.000000737 -0.000001850 0.000004747 9 7 0.000000547 0.000003265 0.000004743 10 6 0.000000047 0.000000259 -0.000000641 11 6 0.000000017 -0.000000544 -0.000002914 12 6 -0.000000049 -0.000001912 0.000001297 13 6 0.000000062 0.000000845 -0.000001521 14 6 0.000000392 0.000001781 -0.000004437 15 6 -0.000000268 -0.000001687 -0.000002197 16 6 -0.000000053 -0.000000844 -0.000002725 17 6 0.000000766 0.000003051 -0.000001346 18 6 -0.000000339 -0.000001755 -0.000000409 19 6 -0.000000192 -0.000000413 -0.000003770 20 6 0.000000777 0.000003736 -0.000002368 21 6 -0.000000074 -0.000002562 0.000003621 22 6 -0.000000925 -0.000004594 -0.000000911 23 6 0.000000615 0.000001963 -0.000003206 24 6 -0.000000251 -0.000000794 0.000000636 25 6 0.000000537 0.000000663 0.000005926 26 6 -0.000000526 -0.000002140 0.000001290 27 6 0.000000319 0.000001557 0.000001229 28 6 -0.000000359 -0.000001208 0.000002369 29 6 0.000000499 0.000002751 0.000002140 30 6 0.000000200 0.000001308 0.000002871 31 6 0.000000750 0.000002449 0.000003668 32 1 -0.000000437 -0.000001904 -0.000003940 33 1 -0.000000511 -0.000002122 0.000002332 34 1 -0.000000877 -0.000003826 0.000000195 35 1 0.000000672 0.000003108 -0.000003425 36 1 0.000000594 0.000002466 -0.000005089 37 1 0.000000378 0.000001228 -0.000006084 38 1 0.000000347 0.000002198 0.000002171 39 1 0.000000928 0.000004476 -0.000000602 40 1 -0.000000288 -0.000001807 -0.000004437 41 1 0.000001201 0.000005588 -0.000002130 42 1 -0.000001042 -0.000004553 0.000002154 43 1 -0.000001210 -0.000005861 -0.000000550 44 1 0.000000202 0.000001607 0.000006987 45 1 -0.000000864 -0.000004135 0.000001038 46 1 0.000000585 0.000002828 0.000000618 47 1 -0.000000483 -0.000002308 0.000002861 48 1 0.000000967 0.000004709 0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006987 RMS 0.000002412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000072 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 5.55D-11 DEPred=-3.29D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 2.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 Eigenvalues --- 0.00108 0.00263 0.00323 0.00486 0.00512 Eigenvalues --- 0.00800 0.00999 0.01307 0.01507 0.01561 Eigenvalues --- 0.01578 0.01802 0.01880 0.02030 0.02041 Eigenvalues --- 0.02115 0.02122 0.02130 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02243 0.02258 0.02268 0.02276 0.02356 Eigenvalues --- 0.02425 0.02461 0.02673 0.03156 0.03952 Eigenvalues --- 0.04810 0.04896 0.05228 0.05503 0.05636 Eigenvalues --- 0.05683 0.05859 0.05949 0.06112 0.06591 Eigenvalues --- 0.07100 0.08123 0.08307 0.09405 0.12204 Eigenvalues --- 0.14575 0.15720 0.15886 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16057 0.16075 0.16194 0.16389 0.17145 Eigenvalues --- 0.17499 0.19049 0.20078 0.21252 0.22005 Eigenvalues --- 0.22517 0.22853 0.23449 0.23847 0.24202 Eigenvalues --- 0.24255 0.24404 0.24716 0.24948 0.25031 Eigenvalues --- 0.25090 0.25680 0.25985 0.26467 0.27027 Eigenvalues --- 0.27757 0.28257 0.29770 0.30644 0.32168 Eigenvalues --- 0.32682 0.33070 0.33814 0.34109 0.34375 Eigenvalues --- 0.34490 0.34575 0.34665 0.34885 0.35346 Eigenvalues --- 0.35364 0.35379 0.35464 0.35535 0.35589 Eigenvalues --- 0.35676 0.35870 0.35968 0.36396 0.36658 Eigenvalues --- 0.37301 0.41217 0.41502 0.41994 0.42266 Eigenvalues --- 0.43063 0.43420 0.44923 0.45267 0.46089 Eigenvalues --- 0.46678 0.46993 0.47179 0.47304 0.47489 Eigenvalues --- 0.48011 0.48654 0.49977 0.50719 0.51181 Eigenvalues --- 0.52296 0.53034 0.54380 0.55461 0.60140 Eigenvalues --- 0.62389 0.64724 1.22539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.29332650D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04804 0.95196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 -0.00000 0.00000 0.00000 3.32167 R2 3.23486 -0.00000 -0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 -0.00000 0.00000 0.00000 2.56737 R4 2.53678 0.00000 -0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 -0.00000 0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 -0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56060 0.00000 -0.00000 0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 0.00000 2.20913 R16 2.94549 -0.00000 -0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 -0.00000 -0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 -0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R25 2.63904 -0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 -0.00000 0.00000 2.06131 R27 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 -0.00000 0.00000 0.00000 2.61703 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 3.13987 D116 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.14086 0.00000 0.00001 0.00000 0.00001 3.14087 D120 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-7.420739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748773 -1.474107 2.591842 2 9 0 -3.556557 -1.010137 1.735128 3 9 0 -6.955986 -0.992591 -1.492281 4 8 0 -0.810345 0.375852 -1.215158 5 7 0 -2.234192 1.998536 0.848021 6 7 0 1.595315 -1.030813 0.201877 7 7 0 -2.016891 2.782170 -0.242915 8 7 0 -3.910017 3.419714 0.835953 9 7 0 8.776974 0.626103 -1.724459 10 6 0 -1.520685 -0.153904 -0.118119 11 6 0 -0.845427 -1.511506 0.243063 12 6 0 -1.408705 0.829652 1.069320 13 6 0 -2.986974 -0.390780 -0.483432 14 6 0 -0.756472 -2.418317 -0.979548 15 6 0 0.511059 -1.322083 0.856886 16 6 0 -3.938723 -0.806474 0.447401 17 6 0 -3.444713 -0.188203 -1.787160 18 6 0 2.681737 -0.902569 1.038563 19 6 0 -5.273686 -1.015066 0.143697 20 6 0 -4.773781 -0.386276 -2.145970 21 6 0 -3.370216 2.384592 1.459872 22 6 0 2.405884 -1.105422 2.371931 23 6 0 -5.667854 -0.797316 -1.168813 24 6 0 3.988996 -0.576468 0.465688 25 6 0 -3.050657 3.614685 -0.193385 26 6 0 5.137211 -0.466880 1.266039 27 6 0 4.110786 -0.365957 -0.916619 28 6 0 6.366089 -0.158246 0.710323 29 6 0 5.335801 -0.057036 -1.483569 30 6 0 6.476989 0.049813 -0.674104 31 6 0 7.740035 0.366517 -1.251185 32 1 0 -1.489990 -1.978029 0.997390 33 1 0 -0.365300 1.144763 1.163334 34 1 0 -1.726586 0.376680 2.009524 35 1 0 -0.106983 -1.970805 -1.733028 36 1 0 -1.745228 -2.573830 -1.418861 37 1 0 -0.345604 -3.392045 -0.703833 38 1 0 -1.052989 1.316743 -1.281918 39 1 0 -2.721941 0.128294 -2.531708 40 1 0 -5.976948 -1.332607 0.903278 41 1 0 -5.118388 -0.226947 -3.160979 42 1 0 -3.747892 1.890716 2.344876 43 1 0 3.078129 -1.066803 3.217291 44 1 0 -3.176099 4.395601 -0.930147 45 1 0 5.071508 -0.627041 2.338056 46 1 0 3.224021 -0.448680 -1.535623 47 1 0 7.247602 -0.076667 1.337492 48 1 0 5.420520 0.103995 -2.553252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414192 0.000000 3 F 8.733569 4.687493 0.000000 4 O 4.510704 4.262257 6.302248 0.000000 5 N 4.898800 3.404074 6.059636 2.986160 0.000000 6 N 2.573922 5.375228 8.717590 3.126323 4.925401 7 N 5.813832 4.545857 6.340693 2.862058 1.360678 8 N 6.981186 4.533986 5.845257 4.804177 2.197336 9 N 9.353788 12.913637 15.817715 9.604098 11.390654 10 C 3.773230 2.883130 5.668705 1.410219 2.464857 11 C 2.838949 3.134942 6.373353 2.385321 3.822961 12 C 3.504296 2.905408 6.376104 2.404747 1.447995 13 C 4.958499 2.372770 4.139204 2.420921 2.836949 14 C 3.988999 4.146434 6.381973 2.804602 5.003224 15 C 1.757752 4.173023 7.834788 2.987048 4.308478 16 C 5.197786 1.358592 3.591780 3.734802 3.306660 17 C 6.197946 3.618646 3.614282 2.754131 3.631992 18 C 2.544736 6.277984 9.964887 4.348362 5.711311 19 C 6.517219 2.341198 2.346713 4.868526 4.337787 20 C 7.357230 4.115065 2.357318 4.141989 4.593564 21 C 5.756473 3.410963 5.742675 4.212334 1.346830 22 C 1.711814 5.997108 10.128647 5.040388 5.786809 23 C 7.468177 3.596629 1.342404 4.997385 4.865639 24 C 3.978107 7.663871 11.126519 5.173570 6.745731 25 C 6.934621 5.036276 6.177840 4.068545 2.088799 26 C 4.693682 8.723347 12.414915 6.499228 7.783996 27 C 4.984017 8.138482 11.099437 4.985673 6.997394 28 C 6.068430 10.011736 13.528684 7.449426 8.867666 29 C 6.297451 9.504865 12.327343 6.167216 8.183305 30 C 6.767658 10.373040 13.498179 7.314662 9.055333 31 C 8.187459 11.765468 14.760702 8.550461 10.322565 32 H 2.794329 2.398286 6.086597 3.301218 4.048359 33 H 3.184379 3.892899 7.420089 2.538999 2.078728 34 H 3.145140 2.312434 6.440820 3.352323 2.058438 35 H 4.436612 4.985034 6.922696 2.503938 5.190617 36 H 4.849244 3.959002 5.445890 3.100987 5.126828 37 H 3.967067 4.683187 7.076453 3.830728 5.918900 38 H 5.103058 4.559034 6.342133 0.973966 2.529174 39 H 6.392520 4.494274 4.501548 2.334263 3.893363 40 H 6.935891 2.579584 2.610139 5.839553 5.010767 41 H 8.311073 5.198516 2.597602 4.765377 5.416959 42 H 5.621656 2.970412 5.773136 4.857760 2.131546 43 H 2.446014 6.798462 11.084631 6.070263 6.574990 44 H 7.890659 6.039077 6.605766 4.672944 3.129696 45 H 4.412252 8.657586 12.627974 6.944589 7.904879 46 H 4.920805 7.549125 10.194620 4.130213 6.439155 47 H 6.764689 10.851698 14.511666 8.464710 9.718563 48 H 7.126543 10.010964 12.470207 6.378721 8.587931 6 7 8 9 10 6 N 0.000000 7 N 5.271120 0.000000 8 N 7.107596 2.270319 0.000000 9 N 7.617898 11.106354 13.240835 0.000000 10 C 3.252817 2.980323 4.403398 10.451340 0.000000 11 C 2.487967 4.477069 5.836108 10.051423 1.558688 12 C 3.638396 2.429851 3.608247 10.563838 1.545942 13 C 4.677249 3.326638 4.136744 11.872854 1.529565 14 C 2.975202 5.401513 6.879208 10.035436 2.540403 15 C 1.299802 4.944186 6.483131 8.876042 2.538357 16 C 5.544022 4.128963 4.244109 12.979145 2.567600 17 C 5.483443 3.639571 4.484896 12.248945 2.547304 18 C 1.377245 6.107093 7.885074 6.864623 4.422529 19 C 6.869265 5.017488 4.691065 14.269004 3.859426 20 C 6.818592 4.610977 4.911570 13.595056 3.840418 21 C 6.156626 2.211118 1.323684 12.680160 3.514937 22 C 2.317698 6.442960 7.920019 7.769773 4.745912 23 C 7.395061 5.196108 4.989230 14.525423 4.326309 24 C 2.450660 6.917603 8.860077 5.400709 5.556615 25 C 6.581941 1.328235 1.355009 12.295067 4.068015 26 C 3.741055 8.000902 9.856111 4.835862 6.807453 27 C 2.832077 6.921921 9.040801 4.838398 5.691751 28 C 4.876493 8.934711 10.881909 3.515072 7.930167 29 C 4.216659 7.978871 10.146582 3.516586 6.991798 30 C 5.076006 8.932955 11.023901 2.593315 8.019564 31 C 6.466955 10.101959 12.223005 1.169024 9.344282 32 H 3.324029 4.947269 5.917620 10.936202 2.138395 33 H 3.082457 2.717792 4.224642 9.601538 2.159531 34 H 4.035300 3.308192 3.924881 11.150318 2.202449 35 H 2.743220 5.334693 7.079578 9.255738 2.812048 36 H 4.020810 5.490299 6.759665 11.002258 2.756517 37 H 3.187929 6.413000 7.840666 10.020410 3.494199 38 H 3.837470 2.038653 4.131643 9.864127 1.932866 39 H 5.239724 3.574734 4.856554 11.537959 2.710731 40 H 7.610664 5.824706 5.182788 15.113562 4.721321 41 H 7.551742 5.214323 5.543804 13.995441 4.712515 42 H 6.455822 3.238475 2.154291 13.229928 3.899650 43 H 3.360469 7.262702 8.639085 7.730695 5.753906 44 H 7.313949 2.102193 2.147115 12.558503 4.908950 45 H 4.100026 8.278256 9.964955 5.639581 7.050792 46 H 2.451626 6.290997 8.454782 5.659161 4.960690 47 H 5.843661 9.823516 11.703362 3.494053 8.888624 48 H 4.848785 8.235615 10.466118 3.496467 7.360482 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895198 3.054862 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179199 3.076473 1.394660 3.841997 4.498231 17 C 3.553763 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442212 5.891747 4.265154 2.218297 19 C 4.457108 4.381535 2.451954 4.861689 5.836623 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799454 2.533356 3.409691 5.987517 5.400677 22 C 3.907429 4.471286 6.143837 4.791304 2.435707 23 C 5.075359 5.079037 2.796808 5.175437 6.523634 24 C 4.929046 5.610411 7.042689 5.291556 3.578411 25 C 5.597442 3.470855 4.016458 6.502188 6.177424 26 C 6.158707 6.675980 8.310765 6.601989 4.722294 27 C 5.217393 5.986502 7.111010 5.282645 4.125231 28 C 7.352251 7.845524 9.431803 7.661231 5.971380 29 C 6.580602 7.265797 8.389293 6.553280 5.509647 30 C 7.542989 8.113682 9.476132 7.649047 6.310179 31 C 8.914588 9.449797 10.781079 8.945373 7.717086 32 H 1.096410 2.809779 2.636884 2.154109 2.110499 33 H 2.851873 1.093996 3.455851 4.176182 2.635762 34 H 2.731679 1.090970 2.896965 4.205672 3.036679 35 H 2.158980 4.170155 3.514587 1.090796 2.740524 36 H 2.167987 4.229419 2.680050 1.093078 3.440454 37 H 2.163992 4.700743 4.004123 1.092234 2.730286 38 H 3.219882 2.427366 2.700651 3.758993 3.739536 39 H 3.729558 3.896652 2.129581 3.571764 4.902902 40 H 5.176910 5.056855 3.427819 5.654836 6.488181 41 H 5.612112 5.724821 3.426226 5.346687 7.002373 42 H 4.941359 2.867873 3.712620 6.210326 5.538488 43 H 4.943488 5.323720 7.137075 5.843304 3.496645 44 H 6.457737 4.453936 4.810901 7.230942 7.034240 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466444 6.299756 4.475825 3.721169 47 H 8.291782 8.707754 10.400048 8.655472 6.867537 48 H 7.049206 7.764529 8.672653 6.855204 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784425 0.000000 19 C 1.384873 2.785149 8.006384 0.000000 20 C 2.756712 1.390827 8.123580 2.426491 0.000000 21 C 3.395762 4.143433 6.899932 4.112565 4.759181 22 C 6.636808 7.236631 1.376632 7.996811 8.513295 23 C 2.366881 2.386572 8.637086 1.387611 1.386779 24 C 7.931075 7.777281 1.464054 9.278648 9.145665 25 C 4.554768 4.142143 7.401596 5.146851 4.773828 26 C 9.119104 9.113128 2.504181 10.485558 10.482178 27 C 8.176136 7.607562 2.480498 9.466463 8.969239 28 C 10.328527 10.123743 3.773090 11.685015 11.502483 29 C 9.503005 8.786740 3.757677 10.776225 10.136608 30 C 10.510854 9.986777 4.271323 11.827135 11.355016 31 C 11.859784 11.211314 5.695604 13.160980 12.568330 32 H 2.769715 3.844235 4.308319 3.996554 4.816396 33 H 4.133913 4.468221 3.673087 5.458642 5.721039 34 H 2.955272 4.205456 4.691753 4.242663 5.209187 35 H 4.559843 3.784316 4.074285 5.579459 4.945731 36 H 3.379038 2.952137 5.331984 4.161893 3.806076 37 H 4.573950 4.587230 4.289315 5.536635 5.542847 38 H 3.978197 2.870623 4.925257 5.028320 4.182243 39 H 3.351036 1.084860 6.558143 3.869944 2.150262 40 H 2.153834 3.867858 8.670412 1.082761 3.411901 41 H 3.840295 2.165656 8.884512 3.400902 1.083690 42 H 3.303280 4.635466 7.130850 3.951810 5.138564 43 H 7.548263 8.268249 2.220575 8.899577 9.533110 44 H 5.435147 4.670961 8.140066 5.901553 5.186248 45 H 9.208205 9.472909 2.734155 10.582477 10.821006 46 H 7.440786 6.678558 2.669554 8.680549 8.021300 47 H 11.245388 11.140086 4.649581 12.613025 12.519746 48 H 9.870577 8.903069 4.627660 11.085660 10.214206 21 22 23 24 25 21 C 0.000000 22 C 6.809947 0.000000 23 C 4.723734 8.821397 0.000000 24 C 7.994640 2.533732 9.796689 0.000000 25 C 2.085307 7.657291 5.221774 8.219298 0.000000 26 C 8.974674 3.015109 11.080935 1.403912 9.264463 27 C 8.317368 3.777309 9.791398 1.403538 8.225257 28 C 10.090762 4.397875 12.196530 2.425970 10.184636 29 C 9.508950 4.954635 11.033019 2.425551 9.245474 30 C 10.342751 5.214096 12.184399 2.807395 10.184078 31 C 11.612929 6.614131 13.458557 4.231686 11.318506 32 H 4.773007 4.222398 4.851913 5.680349 5.927232 33 H 3.264143 3.768753 6.109637 4.733839 3.892602 34 H 2.652422 4.405142 5.197469 5.996648 4.134083 35 H 6.309737 4.890202 5.711279 4.853408 6.498725 36 H 5.959332 5.810168 4.313412 6.357853 6.442333 37 H 6.870184 4.718014 5.939290 5.299434 7.528089 38 H 3.745297 5.584022 5.077304 5.662153 3.233592 39 H 4.630751 7.201550 3.375299 7.383613 4.210788 40 H 4.574103 8.513544 2.162321 10.004162 5.851628 41 H 5.588247 9.380804 2.143819 9.809144 5.276387 42 H 1.081566 6.844453 4.822632 8.335333 3.146581 43 H 7.522087 1.080758 9.787888 2.939630 8.432737 44 H 3.129542 8.504324 5.764737 8.832237 1.080919 45 H 9.005767 2.708421 11.298718 2.163366 9.506314 46 H 7.777170 4.045941 8.906264 2.146336 7.595007 47 H 10.900038 5.056742 13.176111 3.410039 11.046439 48 H 9.928913 5.899843 11.210757 3.409734 9.468620 26 27 28 29 30 26 C 0.000000 27 C 2.414069 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787069 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715596 3.717512 2.451656 2.452292 1.424292 32 H 6.802613 6.134403 8.069201 7.512443 8.389207 33 H 5.734594 5.161765 6.871292 6.399450 7.168822 34 H 6.955290 6.571813 8.213736 7.890951 8.637554 35 H 6.225573 4.586026 7.152342 5.774828 6.967991 36 H 7.682179 6.278522 8.727080 7.515278 8.662737 37 H 6.519068 5.390909 7.583147 6.633901 7.641665 38 H 6.927623 5.443298 7.822233 6.537933 7.659968 39 H 8.748907 7.038391 9.653246 8.127739 9.384943 40 H 11.153726 10.296058 12.400279 11.631956 12.629321 41 H 11.172885 9.499164 12.119609 10.589270 11.862289 42 H 9.255658 8.802769 10.448092 10.048094 10.819027 43 H 2.899501 4.318191 4.233325 5.311760 5.286022 44 H 9.878162 8.704672 10.699628 9.622094 10.589313 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873542 1.084925 3.407896 2.157860 48 H 3.872098 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785006 0.000000 33 H 8.493057 3.323296 0.000000 34 H 10.012453 2.573917 1.777382 0.000000 35 H 8.201886 3.060710 4.261737 4.705369 0.000000 36 H 9.931966 2.501678 4.732849 4.523238 1.773749 37 H 8.933305 2.490626 4.906050 4.844864 1.770905 38 H 8.844271 4.030104 2.545928 3.488701 3.450565 39 H 10.542743 4.290551 4.498922 4.655665 3.447044 40 H 13.988722 4.534117 6.139673 4.712857 6.466366 41 H 13.013014 5.789956 6.570625 6.213114 5.494931 42 H 12.133725 4.677716 3.659838 2.547635 6.693046 43 H 6.614759 5.160040 4.578969 5.160197 5.955486 44 H 11.640385 6.868881 4.780294 5.185989 7.113032 45 H 4.581576 6.831970 5.837648 6.879641 6.722811 46 H 4.597807 5.565696 4.765150 6.144737 3.667618 47 H 2.672106 8.948540 7.712230 9.010727 8.191812 48 H 2.672910 8.043446 6.954992 8.483772 5.960775 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954050 4.796588 0.000000 39 H 3.081213 4.623947 2.399956 0.000000 40 H 4.984016 6.207747 6.003291 4.952618 0.000000 41 H 4.463300 6.231764 4.737227 2.503025 4.298581 42 H 6.173212 6.984107 4.554731 5.285809 4.175729 43 H 6.857828 5.701220 6.556699 8.253487 9.349852 44 H 7.131564 8.289171 3.756422 4.580520 6.634649 45 H 8.023235 6.800253 7.375091 9.220790 11.163547 46 H 5.405861 4.700797 4.633994 6.056364 9.559675 47 H 9.731613 8.533201 8.814914 10.696004 13.291150 48 H 7.733403 6.992197 6.707709 8.142525 11.996403 41 42 43 44 45 41 H 0.000000 42 H 6.056170 0.000000 43 H 10.419721 7.490166 0.000000 44 H 5.487900 4.162592 9.281943 0.000000 45 H 11.585916 9.171748 2.222612 10.194661 0.000000 46 H 8.502161 8.314963 4.795159 8.049547 4.295394 47 H 13.159656 11.215450 4.679585 11.567062 2.457524 48 H 10.561602 10.547217 6.336933 9.744445 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933546 0.0608060 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3785262888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2229 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2895 1151. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 5 cycles NFock= 5 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 -0.000000845 -0.000005652 -0.000002305 2 9 -0.000000559 -0.000003287 -0.000003023 3 9 0.000000340 0.000002501 -0.000004249 4 8 0.000000660 0.000002538 0.000000598 5 7 -0.000001426 -0.000001729 0.000002532 6 7 -0.000000156 -0.000001029 -0.000000696 7 7 0.000001543 0.000001583 0.000005193 8 7 0.000000481 -0.000000689 0.000006162 9 7 0.000000425 0.000003187 0.000004782 10 6 0.000000237 0.000000089 -0.000000534 11 6 -0.000000047 -0.000000130 -0.000002988 12 6 -0.000000378 -0.000002159 0.000000900 13 6 -0.000000250 0.000000813 -0.000001418 14 6 0.000000441 0.000001568 -0.000004498 15 6 -0.000000348 -0.000000593 -0.000002121 16 6 -0.000000067 -0.000000993 -0.000002708 17 6 0.000000780 0.000003159 -0.000001311 18 6 -0.000000290 -0.000002099 -0.000000410 19 6 -0.000000289 -0.000000328 -0.000003937 20 6 0.000000414 0.000003614 -0.000002317 21 6 -0.000000514 -0.000002822 0.000003096 22 6 -0.000001021 -0.000003606 -0.000000740 23 6 0.000000940 0.000001983 -0.000003265 24 6 -0.000000081 -0.000000930 0.000000670 25 6 -0.000001248 -0.000001696 0.000004366 26 6 -0.000000413 -0.000002150 0.000001116 27 6 0.000000273 0.000001692 0.000001137 28 6 -0.000000623 -0.000001273 0.000002317 29 6 0.000000667 0.000002780 0.000002428 30 6 0.000000227 0.000001293 0.000002718 31 6 0.000000798 0.000002558 0.000003669 32 1 -0.000000555 -0.000002069 -0.000003771 33 1 -0.000000523 -0.000002105 0.000002194 34 1 -0.000000854 -0.000003752 0.000000334 35 1 0.000000676 0.000003121 -0.000003358 36 1 0.000000609 0.000002476 -0.000005079 37 1 0.000000354 0.000001220 -0.000006105 38 1 0.000000468 0.000002192 0.000002139 39 1 0.000000963 0.000004472 -0.000000578 40 1 -0.000000216 -0.000001806 -0.000004426 41 1 0.000001242 0.000005586 -0.000002122 42 1 -0.000001082 -0.000004532 0.000002131 43 1 -0.000001153 -0.000005661 -0.000000561 44 1 0.000000227 0.000001624 0.000007021 45 1 -0.000000904 -0.000004182 0.000001118 46 1 0.000000580 0.000002819 0.000000623 47 1 -0.000000459 -0.000002304 0.000002869 48 1 0.000000958 0.000004706 0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007021 RMS 0.000002437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001130 RMS 0.000000172 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= -2.41D-11 DEPred=-7.42D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 Eigenvalues --- 0.00096 0.00214 0.00282 0.00487 0.00527 Eigenvalues --- 0.00748 0.00997 0.01317 0.01506 0.01557 Eigenvalues --- 0.01582 0.01802 0.01883 0.02030 0.02041 Eigenvalues --- 0.02113 0.02121 0.02129 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02268 0.02276 0.02375 Eigenvalues --- 0.02459 0.02486 0.03131 0.03945 0.03966 Eigenvalues --- 0.04809 0.04927 0.05309 0.05512 0.05635 Eigenvalues --- 0.05683 0.05889 0.06055 0.06432 0.06556 Eigenvalues --- 0.07115 0.08153 0.08312 0.09412 0.12120 Eigenvalues --- 0.14612 0.15693 0.15929 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16016 Eigenvalues --- 0.16045 0.16066 0.16228 0.16386 0.17143 Eigenvalues --- 0.17487 0.19113 0.20033 0.21043 0.22008 Eigenvalues --- 0.22494 0.22861 0.23441 0.23834 0.24180 Eigenvalues --- 0.24235 0.24446 0.24745 0.24956 0.25025 Eigenvalues --- 0.25082 0.25634 0.25992 0.26467 0.26982 Eigenvalues --- 0.27776 0.28278 0.29785 0.30760 0.32127 Eigenvalues --- 0.32705 0.33084 0.33815 0.34148 0.34379 Eigenvalues --- 0.34483 0.34573 0.34690 0.34891 0.35345 Eigenvalues --- 0.35372 0.35381 0.35459 0.35544 0.35620 Eigenvalues --- 0.35677 0.35860 0.35978 0.36347 0.36661 Eigenvalues --- 0.37323 0.41246 0.41506 0.41932 0.42266 Eigenvalues --- 0.43076 0.43457 0.44931 0.45322 0.46103 Eigenvalues --- 0.46620 0.46847 0.47073 0.47278 0.47448 Eigenvalues --- 0.47968 0.48728 0.50034 0.50854 0.51439 Eigenvalues --- 0.52316 0.53042 0.54380 0.55588 0.60109 Eigenvalues --- 0.62594 0.64816 1.22514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.00532531D-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= 9.59921888D-04 Quartic linear search produced a step of -0.41756. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 -0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 -0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 -0.00000 0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 -0.00000 0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 -0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 -0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 -0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 -0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 -0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 -0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 -0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 -0.00000 0.00000 0.00000 2.61703 R30 2.62828 0.00000 0.00000 -0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62221 -0.00000 -0.00000 -0.00000 -0.00000 2.62221 R35 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R37 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R38 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 -0.00000 0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 -0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 -0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 -0.00000 -0.00000 0.00000 0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 -0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 -0.00000 0.00000 1.95277 A7 1.77908 -0.00000 -0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 -0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 -0.00000 -0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91320 A14 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A15 1.93634 0.00000 -0.00000 0.00000 0.00000 1.93635 A16 1.95668 0.00000 -0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84974 A18 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 -0.00000 -0.00000 0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 -0.00000 0.00000 -0.00000 1.93360 A22 1.90112 -0.00000 -0.00000 0.00000 0.00000 1.90112 A23 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 -0.00000 -0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 -0.00000 0.00000 1.90015 A27 2.14236 -0.00000 -0.00000 -0.00000 -0.00000 2.14236 A28 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 -0.00000 -0.00000 0.00000 -0.00000 1.92263 A31 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A32 1.92807 0.00000 0.00000 -0.00000 0.00000 1.92807 A33 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 -0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 -0.00000 -0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 0.00000 0.00000 -0.00000 0.00000 2.11177 A38 2.18474 0.00000 -0.00000 0.00000 0.00000 2.18474 A39 2.07754 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0.00000 1.92852 A58 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A59 2.24940 -0.00000 -0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 -0.00000 0.00000 0.00000 2.06880 A61 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 -0.00000 -0.00000 0.00000 0.00000 2.12303 A64 2.09009 0.00000 -0.00000 0.00000 0.00000 2.09009 A65 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A66 2.01722 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 -0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 -0.00000 -0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 -0.00000 0.00000 0.00000 2.09647 A71 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A72 2.11000 -0.00000 -0.00000 0.00000 0.00000 2.11000 A73 2.07111 0.00000 -0.00000 0.00000 -0.00000 2.07111 A74 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 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-0.00001 -0.00002 0.01704 D10 -1.03545 -0.00000 -0.00001 0.00002 0.00001 -1.03543 D11 1.04759 -0.00000 -0.00001 0.00002 0.00001 1.04761 D12 3.10389 -0.00000 -0.00001 0.00002 0.00001 3.10391 D13 1.91561 0.00000 -0.00002 0.00005 0.00003 1.91564 D14 -2.28454 0.00000 -0.00002 0.00005 0.00003 -2.28450 D15 -0.22824 0.00000 -0.00002 0.00005 0.00003 -0.22821 D16 -0.02399 0.00000 -0.00000 0.00001 0.00001 -0.02399 D17 3.12609 0.00000 0.00000 0.00000 0.00000 3.12610 D18 -2.99027 -0.00000 0.00001 -0.00002 -0.00001 -2.99029 D19 0.15981 -0.00000 0.00001 -0.00003 -0.00002 0.15980 D20 -0.00608 -0.00000 -0.00000 -0.00001 -0.00001 -0.00609 D21 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D22 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D23 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14060 D24 -0.00535 0.00000 0.00001 0.00002 0.00003 -0.00532 D25 3.12731 -0.00000 -0.00000 0.00000 0.00000 3.12731 D26 0.01906 0.00000 0.00000 0.00000 0.00001 0.01906 D27 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13149 D28 -0.00833 -0.00000 -0.00001 -0.00001 -0.00002 -0.00835 D29 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D30 -0.93188 -0.00000 -0.00000 0.00000 0.00000 -0.93188 D31 1.23365 -0.00000 -0.00000 0.00001 0.00000 1.23366 D32 -3.00379 -0.00000 -0.00000 0.00000 0.00000 -3.00379 D33 -2.99125 0.00000 -0.00000 0.00001 0.00000 -2.99125 D34 -0.82572 0.00000 -0.00000 0.00001 0.00000 -0.82571 D35 1.22002 0.00000 -0.00000 0.00001 0.00000 1.22003 D36 1.16447 0.00000 -0.00000 0.00001 0.00000 1.16447 D37 -2.95319 0.00000 -0.00000 0.00001 0.00001 -2.95318 D38 -0.90745 0.00000 -0.00000 0.00001 0.00000 -0.90744 D39 1.28531 0.00000 -0.00000 0.00001 0.00001 1.28532 D40 -0.80154 0.00000 -0.00000 0.00001 0.00001 -0.80153 D41 -2.90157 -0.00000 -0.00000 0.00001 0.00001 -2.90156 D42 -2.95986 0.00000 -0.00000 0.00001 0.00001 -2.95985 D43 1.23648 0.00000 -0.00000 0.00001 0.00001 1.23648 D44 -0.86355 0.00000 -0.00000 0.00001 0.00001 -0.86355 D45 -0.84230 -0.00000 -0.00000 0.00001 0.00000 -0.84230 D46 -2.92915 -0.00000 -0.00000 0.00001 0.00000 -2.92915 D47 1.25401 -0.00000 -0.00000 0.00001 0.00000 1.25401 D48 -3.04785 0.00000 -0.00001 0.00001 0.00001 -3.04784 D49 0.08600 0.00000 -0.00001 0.00002 0.00001 0.08602 D50 1.18209 -0.00000 -0.00001 0.00001 0.00000 1.18209 D51 -1.96725 -0.00000 -0.00001 0.00002 0.00001 -1.96724 D52 -0.94114 -0.00000 -0.00001 0.00001 0.00001 -0.94113 D53 2.19272 -0.00000 -0.00001 0.00002 0.00001 2.19273 D54 1.11916 0.00000 0.00000 -0.00000 -0.00000 1.11916 D55 -0.97841 0.00000 0.00000 -0.00000 -0.00000 -0.97841 D56 -3.07366 0.00000 0.00000 -0.00000 -0.00000 -3.07366 D57 -1.06227 -0.00000 0.00000 -0.00000 -0.00000 -1.06227 D58 3.12334 -0.00000 0.00000 -0.00000 -0.00000 3.12334 D59 1.02809 -0.00000 0.00000 -0.00000 -0.00000 1.02809 D60 -3.12895 0.00000 0.00000 -0.00000 -0.00000 -3.12895 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03858 -0.00000 0.00000 -0.00000 -0.00000 -1.03859 D63 1.78499 0.00000 -0.00000 0.00001 0.00000 1.78500 D64 -1.34790 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0.00000 -0.00000 -0.00000 -3.14070 D83 3.13606 -0.00000 -0.00000 -0.00000 -0.00000 3.13606 D84 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D85 0.00502 0.00000 0.00001 0.00001 0.00001 0.00503 D86 3.13622 0.00000 0.00001 -0.00001 -0.00000 3.13622 D87 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13473 D88 -0.00354 -0.00000 0.00000 -0.00001 -0.00000 -0.00354 D89 -3.11298 -0.00000 0.00005 -0.00008 -0.00002 -3.11301 D90 0.02849 -0.00000 0.00005 -0.00008 -0.00002 0.02846 D91 0.02670 0.00000 0.00005 -0.00008 -0.00002 0.02667 D92 -3.11502 0.00000 0.00006 -0.00008 -0.00002 -3.11504 D93 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 -0.00134 -0.00000 -0.00000 0.00000 0.00000 -0.00134 D95 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D96 3.13775 0.00000 -0.00000 0.00000 0.00000 3.13775 D97 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D99 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D100 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D101 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D102 0.00233 0.00000 0.00001 -0.00001 -0.00000 0.00232 D103 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 -0.00000 0.00001 -0.00001 -0.00000 -3.13915 D105 -3.14098 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D106 0.00195 -0.00000 -0.00000 0.00000 0.00000 0.00195 D107 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D108 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 0.00000 -0.00001 0.00001 0.00000 3.13864 D112 -0.00164 0.00000 -0.00000 0.00001 0.00000 -0.00163 D113 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 -0.00000 -0.00000 0.00000 0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.841615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748769 -1.474121 2.591830 2 9 0 -3.556552 -1.010121 1.735126 3 9 0 -6.955988 -0.992601 -1.492276 4 8 0 -0.810347 0.375862 -1.215167 5 7 0 -2.234193 1.998535 0.848026 6 7 0 1.595316 -1.030815 0.201869 7 7 0 -2.016912 2.782166 -0.242916 8 7 0 -3.910006 3.419727 0.836001 9 7 0 8.776983 0.626091 -1.724446 10 6 0 -1.520685 -0.153898 -0.118129 11 6 0 -0.845427 -1.511501 0.243049 12 6 0 -1.408700 0.829654 1.069313 13 6 0 -2.986975 -0.390774 -0.483438 14 6 0 -0.756470 -2.418309 -0.979565 15 6 0 0.511057 -1.322081 0.856875 16 6 0 -3.938721 -0.806465 0.447398 17 6 0 -3.444717 -0.188207 -1.787167 18 6 0 2.681735 -0.902571 1.038559 19 6 0 -5.273685 -1.015062 0.143698 20 6 0 -4.773785 -0.386287 -2.145974 21 6 0 -3.370196 2.384602 1.459908 22 6 0 2.405877 -1.105421 2.371926 23 6 0 -5.667855 -0.797322 -1.168812 24 6 0 3.988996 -0.576470 0.465688 25 6 0 -3.050680 3.614678 -0.193368 26 6 0 5.137203 -0.466853 1.266046 27 6 0 4.110796 -0.365989 -0.916623 28 6 0 6.366084 -0.158222 0.710334 29 6 0 5.335814 -0.057070 -1.483569 30 6 0 6.476994 0.049807 -0.674097 31 6 0 7.740042 0.366508 -1.251174 32 1 0 -1.489993 -1.978026 0.997372 33 1 0 -0.365296 1.144766 1.163322 34 1 0 -1.726574 0.376677 2.009517 35 1 0 -0.106982 -1.970794 -1.733044 36 1 0 -1.745226 -2.573822 -1.418879 37 1 0 -0.345602 -3.392036 -0.703853 38 1 0 -1.053003 1.316750 -1.281930 39 1 0 -2.721947 0.128285 -2.531719 40 1 0 -5.976944 -1.332600 0.903282 41 1 0 -5.118394 -0.226966 -3.160983 42 1 0 -3.747851 1.890732 2.344924 43 1 0 3.078119 -1.066803 3.217288 44 1 0 -3.176138 4.395591 -0.930132 45 1 0 5.071492 -0.626987 2.338067 46 1 0 3.224038 -0.448733 -1.535632 47 1 0 7.247591 -0.076619 1.337509 48 1 0 5.420540 0.103937 -2.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733559 4.687494 0.000000 4 O 4.510710 4.262255 6.302252 0.000000 5 N 4.898801 3.404055 6.059641 2.986163 0.000000 6 N 2.573922 5.375225 8.717590 3.126331 4.925405 7 N 5.813842 4.545832 6.340682 2.862057 1.360678 8 N 6.981179 4.533973 5.845299 4.804195 2.197335 9 N 9.353788 12.913633 15.817725 9.604107 11.390664 10 C 3.773233 2.883128 5.668705 1.410219 2.464856 11 C 2.838949 3.134944 6.373347 2.385323 3.822959 12 C 3.504299 2.905399 6.376108 2.404746 1.447995 13 C 4.958498 2.372770 4.139204 2.420923 2.836948 14 C 3.988996 4.146443 6.381969 2.804604 5.003224 15 C 1.757752 4.173018 7.834783 2.987052 4.308476 16 C 5.197780 1.358591 3.591780 3.734802 3.306651 17 C 6.197944 3.618646 3.614282 2.754136 3.632004 18 C 2.544736 6.277977 9.964885 4.348368 5.711310 19 C 6.517210 2.341198 2.346713 4.868528 4.337782 20 C 7.357225 4.115065 2.357318 4.141994 4.593575 21 C 5.756463 3.410956 5.742717 4.212350 1.346830 22 C 1.711814 5.997096 10.128638 5.040391 5.786801 23 C 7.468169 3.596629 1.342404 4.997389 4.865643 24 C 3.978106 7.663864 11.126520 5.173577 6.745733 25 C 6.934625 5.036245 6.177832 4.068549 2.088797 26 C 4.693682 8.723334 12.414911 6.499226 7.783981 27 C 4.984017 8.138483 11.099447 4.985692 6.997417 28 C 6.068430 10.011725 13.528683 7.449427 8.867656 29 C 6.297452 9.504866 12.327355 6.167233 8.183328 30 C 6.767658 10.373035 13.498186 7.314671 9.055340 31 C 8.187460 11.765463 14.760711 8.550470 10.322573 32 H 2.794328 2.398288 6.086584 3.301218 4.048355 33 H 3.184391 3.892893 7.420092 2.538995 2.078728 34 H 3.145134 2.312427 6.440827 3.352322 2.058437 35 H 4.436611 4.985040 6.922696 2.503940 5.190618 36 H 4.849241 3.959016 5.445887 3.100989 5.126830 37 H 3.967061 4.683197 7.076447 3.830730 5.918899 38 H 5.103074 4.559026 6.342127 0.973966 2.529180 39 H 6.392521 4.494274 4.501548 2.334270 3.893380 40 H 6.935880 2.579584 2.610139 5.839555 5.010758 41 H 8.311068 5.198516 2.597601 4.765382 5.416975 42 H 5.621636 2.970421 5.773202 4.857778 2.131546 43 H 2.446013 6.798447 11.084620 6.070265 6.574980 44 H 7.890667 6.039043 6.605747 4.672946 3.129694 45 H 4.412252 8.657567 12.627964 6.944581 7.904848 46 H 4.920805 7.549133 10.194636 4.130244 6.439195 47 H 6.764689 10.851683 14.511662 8.464706 9.718543 48 H 7.126543 10.010970 12.470225 6.378745 8.587966 6 7 8 9 10 6 N 0.000000 7 N 5.271133 0.000000 8 N 7.107603 2.270320 0.000000 9 N 7.617898 11.106384 13.240845 0.000000 10 C 3.252821 2.980316 4.403409 10.451345 0.000000 11 C 2.487967 4.477065 5.836115 10.051424 1.558688 12 C 3.638395 2.429850 3.608247 10.563838 1.545941 13 C 4.677252 3.326624 4.136765 11.872861 1.529564 14 C 2.975201 5.401509 6.879224 10.035435 2.540403 15 C 1.299802 4.944190 6.483130 8.876043 2.538358 16 C 5.544022 4.128942 4.244118 12.979147 2.567599 17 C 5.483446 3.639569 4.484941 12.248958 2.547305 18 C 1.377245 6.107106 7.885070 6.864623 4.422530 19 C 6.869265 5.017468 4.691082 14.269009 3.859425 20 C 6.818594 4.610974 4.911622 13.595069 3.840419 21 C 6.156626 2.211119 1.323684 12.680159 3.514951 22 C 2.317698 6.442965 7.920001 7.769774 4.745911 23 C 7.395062 5.196095 4.989269 14.525433 4.326309 24 C 2.450660 6.917621 8.860077 5.400709 5.556617 25 C 6.581952 1.328235 1.355009 12.295100 4.068011 26 C 3.741055 8.000903 9.856086 4.835862 6.807449 27 C 2.832077 6.921963 9.040830 4.838398 5.691762 28 C 4.876493 8.934718 10.881890 3.515073 7.930164 29 C 4.216659 7.978913 10.146611 3.516586 6.991808 30 C 5.076007 8.932981 11.023907 2.593316 8.019568 31 C 6.466955 10.101987 12.223014 1.169024 9.344286 32 H 3.324029 4.947261 5.917621 10.936203 2.138395 33 H 3.082457 2.717797 4.224637 9.601536 2.159531 34 H 4.035292 3.308191 3.924878 11.150309 2.202449 35 H 2.743221 5.334692 7.079597 9.255739 2.812048 36 H 4.020810 5.490292 6.759688 11.002259 2.756519 37 H 3.187924 6.412996 7.840679 10.020405 3.494200 38 H 3.837488 2.038655 4.131659 9.864150 1.932865 39 H 5.239730 3.574742 4.856605 11.537976 2.710732 40 H 7.610662 5.824683 5.182796 15.113563 4.721320 41 H 7.551744 5.214325 5.543866 13.995458 4.712516 42 H 6.455816 3.238475 2.154291 13.229912 3.899668 43 H 3.360470 7.262707 8.639061 7.730696 5.753904 44 H 7.313965 2.102192 2.147114 12.558549 4.908943 45 H 4.100027 8.278241 9.964909 5.639581 7.050781 46 H 2.451625 6.291056 8.454834 5.659160 4.960710 47 H 5.843662 9.823513 11.703329 3.494053 8.888617 48 H 4.848785 8.235671 10.466166 3.496466 7.360498 11 12 13 14 15 11 C 0.000000 12 C 2.545780 0.000000 13 C 2.523894 2.528128 0.000000 14 C 1.524794 3.895197 3.054863 0.000000 15 C 1.500904 2.891463 3.860052 2.486132 0.000000 16 C 3.179198 3.076470 1.394660 3.842003 4.498228 17 C 3.553757 3.652518 1.396520 3.585003 4.891296 18 C 3.666675 4.442208 5.891747 4.265154 2.218297 19 C 4.457105 4.381534 2.451954 4.861692 5.836618 20 C 4.733448 4.810444 2.440642 4.650638 6.149989 21 C 4.799461 2.533357 3.409717 5.987532 5.400674 22 C 3.907429 4.471277 6.143833 4.791306 2.435707 23 C 5.075354 5.079041 2.796808 5.175434 6.523629 24 C 4.929046 5.610408 7.042691 5.291557 3.578411 25 C 5.597438 3.470853 4.016447 6.502187 6.177425 26 C 6.158708 6.675963 8.310762 6.601995 4.722295 27 C 5.217393 5.986514 7.111021 5.282638 4.125231 28 C 7.352252 7.845510 9.431802 7.661235 5.971380 29 C 6.580602 7.265808 8.389305 6.553274 5.509648 30 C 7.542990 8.113681 9.476137 7.649046 6.310179 31 C 8.914589 9.449796 10.781085 8.945373 7.717087 32 H 1.096410 2.809778 2.636878 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176180 2.635762 34 H 2.731675 1.090970 2.896967 4.205669 3.036668 35 H 2.158979 4.170153 3.514589 1.090796 2.740525 36 H 2.167987 4.229420 2.680054 1.093078 3.440454 37 H 2.163992 4.700741 4.004124 1.092234 2.730284 38 H 3.219884 2.427371 2.700644 3.758992 3.739546 39 H 3.729552 3.896661 2.129581 3.571753 4.902902 40 H 5.176908 5.056853 3.427819 5.654840 6.488175 41 H 5.612104 5.724830 3.426226 5.346676 7.002369 42 H 4.941369 2.867873 3.712659 6.210347 5.538479 43 H 4.943488 5.323711 7.137070 5.843306 3.496645 44 H 6.457732 4.453934 4.810884 7.230938 7.034243 45 H 6.338880 6.761984 8.541404 6.941229 4.845065 46 H 4.566588 5.466468 6.299774 4.475811 3.721169 47 H 8.291783 8.707734 10.400042 8.655480 6.867538 48 H 7.049206 7.764547 8.672670 6.855194 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647492 6.784427 0.000000 19 C 1.384873 2.785149 8.006381 0.000000 20 C 2.756712 1.390827 8.123581 2.426491 0.000000 21 C 3.395778 4.143477 6.899921 4.112590 4.759231 22 C 6.636800 7.236629 1.376632 7.996802 8.513291 23 C 2.366881 2.386572 8.637084 1.387611 1.386780 24 C 7.931074 7.777287 1.464054 9.278647 9.145670 25 C 4.554745 4.142149 7.401606 5.146830 4.773833 26 C 9.119097 9.113128 2.504181 10.485551 10.482178 27 C 8.176143 7.607578 2.480498 9.466470 8.969253 28 C 10.328522 10.123746 3.773091 11.685010 11.502486 29 C 9.503012 8.786757 3.757677 10.776234 10.136624 30 C 10.510855 9.986788 4.271323 11.827138 11.355026 31 C 11.859786 11.211326 5.695604 13.160984 12.568342 32 H 2.769710 3.844224 4.308320 3.996546 4.816383 33 H 4.133911 4.468226 3.673085 5.458642 5.721044 34 H 2.955272 4.205463 4.691740 4.242665 5.209195 35 H 4.559848 3.784313 4.074287 5.579463 4.945728 36 H 3.379048 2.952128 5.331985 4.161899 3.806066 37 H 4.573955 4.587222 4.289313 5.536637 5.542837 38 H 3.978189 2.870620 4.925274 5.028312 4.182239 39 H 3.351036 1.084860 6.558149 3.869944 2.150261 40 H 2.153834 3.867858 8.670406 1.082761 3.411900 41 H 3.840295 2.165656 8.884515 3.400902 1.083690 42 H 3.303317 4.635521 7.130828 3.951860 5.138630 43 H 7.548253 8.268246 2.220575 8.899565 9.533104 44 H 5.435118 4.670958 8.140082 5.901523 5.186242 45 H 9.208191 9.472904 2.734156 10.582464 10.821000 46 H 7.440800 6.678580 2.669554 8.680563 8.021321 47 H 11.245379 11.140085 4.649581 12.613017 12.519745 48 H 9.870589 8.903091 4.627660 11.085674 10.214229 21 22 23 24 25 21 C 0.000000 22 C 6.809924 0.000000 23 C 4.723775 8.821390 0.000000 24 C 7.994632 2.533732 9.796690 0.000000 25 C 2.085306 7.657290 5.221766 8.219314 0.000000 26 C 8.974643 3.015109 11.080931 1.403912 9.264460 27 C 8.317386 3.777309 9.791408 1.403538 8.225300 28 C 10.090737 4.397875 12.196529 2.425970 10.184640 29 C 9.508966 4.954636 11.033032 2.425551 9.245520 30 C 10.342747 5.214096 12.184406 2.807395 10.184105 31 C 11.612927 6.614132 13.458566 4.231686 11.318536 32 H 4.773011 4.222398 4.851902 5.680350 5.927221 33 H 3.264136 3.768749 6.109639 4.733836 3.892604 34 H 2.652419 4.405123 5.197475 5.996636 4.134079 35 H 6.309753 4.890205 5.711279 4.853410 6.498727 36 H 5.959355 5.810169 4.313410 6.357854 6.442330 37 H 6.870196 4.718015 5.939286 5.299432 7.528087 38 H 3.745313 5.584034 5.077298 5.662174 3.233597 39 H 4.630797 7.201552 3.375299 7.383622 4.210806 40 H 4.574119 8.513532 2.162321 10.004158 5.851600 41 H 5.588302 9.380801 2.143819 9.809151 5.276400 42 H 1.081565 6.844416 4.822695 8.335312 3.146580 43 H 7.522058 1.080758 9.787879 2.939630 8.432735 44 H 3.129541 8.504329 5.764717 8.832262 1.080919 45 H 9.005717 2.708422 11.298708 2.163366 9.506291 46 H 7.777209 4.045941 8.906281 2.146336 7.595069 47 H 10.900000 5.056742 13.176107 3.410039 11.046431 48 H 9.928946 5.899843 11.210775 3.409734 9.468683 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787069 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715596 3.717513 2.451656 2.452293 1.424292 32 H 6.802614 6.134402 8.069202 7.512442 8.389208 33 H 5.734576 5.161778 6.871277 6.399461 7.168820 34 H 6.955266 6.571814 8.213714 7.890951 8.637544 35 H 6.225580 4.586021 7.152348 5.774825 6.967993 36 H 7.682185 6.278518 8.727085 7.515274 8.662738 37 H 6.519076 5.390892 7.583153 6.633886 7.641661 38 H 6.927632 5.443334 7.822245 6.537968 7.659991 39 H 8.748911 7.038410 9.653253 8.127760 9.384958 40 H 11.153716 10.296062 12.400271 11.631962 12.629321 41 H 11.172887 9.499181 12.119614 10.589289 11.862303 42 H 9.255613 8.802773 10.448051 10.048098 10.819009 43 H 2.899502 4.318192 4.233326 5.311761 5.286023 44 H 9.878168 8.704725 10.699642 9.622152 10.589351 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872098 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785007 0.000000 33 H 8.493055 3.323299 0.000000 34 H 10.012444 2.573915 1.777382 0.000000 35 H 8.201887 3.060710 4.261734 4.705365 0.000000 36 H 9.931967 2.501677 4.732850 4.523239 1.773749 37 H 8.933300 2.490627 4.906048 4.844859 1.770905 38 H 8.844295 4.030104 2.545934 3.488705 3.450566 39 H 10.542758 4.290541 4.498930 4.655673 3.447036 40 H 13.988723 4.534110 6.139671 4.712858 6.466372 41 H 13.013030 5.789942 6.570632 6.213123 5.494925 42 H 12.133708 4.677725 3.659826 2.547630 6.693066 43 H 6.614760 5.160040 4.578965 5.160177 5.955489 44 H 11.640428 6.868868 4.780298 5.185985 7.113033 45 H 4.581576 6.831973 5.837619 6.879607 6.722823 46 H 4.597807 5.565693 4.765177 6.144750 3.667605 47 H 2.672106 8.948543 7.712209 9.010700 8.191820 48 H 2.672910 8.043445 6.955011 8.483780 5.960768 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954046 4.796589 0.000000 39 H 3.081197 4.623935 2.399957 0.000000 40 H 4.984025 6.207751 6.003283 4.952618 0.000000 41 H 4.463286 6.231750 4.737225 2.503025 4.298580 42 H 6.173245 6.984124 4.554749 5.285863 4.175770 43 H 6.857829 5.701222 6.556712 8.253489 9.349837 44 H 7.131556 8.289166 3.756424 4.580532 6.634614 45 H 8.023244 6.800271 7.375089 9.220788 11.163532 46 H 5.405850 4.700768 4.634045 6.056391 9.559686 47 H 9.731621 8.533213 8.814919 10.696008 13.291138 48 H 7.733396 6.992175 6.707753 8.142552 11.996414 41 42 43 44 45 41 H 0.000000 42 H 6.056240 0.000000 43 H 10.419717 7.490120 0.000000 44 H 5.487903 4.162592 9.281949 0.000000 45 H 11.585911 9.171683 2.222612 10.194646 0.000000 46 H 8.502183 8.314990 4.795160 8.049618 4.295394 47 H 13.159658 11.215395 4.679586 11.567064 2.457524 48 H 10.561627 10.547237 6.336934 9.744522 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933545 0.0608059 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779898675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3237 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 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 -0.000001247 -0.000004306 -0.000002112 2 9 -0.000000751 -0.000003312 -0.000002950 3 9 0.000000332 0.000002502 -0.000004237 4 8 0.000000251 0.000002187 0.000000465 5 7 -0.000000111 -0.000001611 0.000003781 6 7 -0.000000443 -0.000000387 -0.000000564 7 7 -0.000000763 -0.000000155 0.000004042 8 7 -0.000000597 -0.000001787 0.000004076 9 7 0.000000378 0.000003224 0.000004846 10 6 0.000000559 0.000000015 -0.000000184 11 6 0.000000064 -0.000000335 -0.000002946 12 6 -0.000000551 -0.000001968 0.000001158 13 6 -0.000000254 0.000000764 -0.000001869 14 6 0.000000437 0.000001565 -0.000004576 15 6 0.000000068 -0.000001780 -0.000002426 16 6 -0.000000112 -0.000001028 -0.000002535 17 6 0.000000809 0.000003181 -0.000001227 18 6 -0.000000444 -0.000001639 -0.000000369 19 6 -0.000000239 -0.000000327 -0.000003862 20 6 0.000000427 0.000003623 -0.000002301 21 6 0.000000052 -0.000003069 0.000003201 22 6 -0.000000787 -0.000004697 -0.000000846 23 6 0.000001025 0.000002042 -0.000003412 24 6 -0.000000121 -0.000000789 0.000000643 25 6 0.000000268 0.000001379 0.000005934 26 6 -0.000000279 -0.000002153 0.000001129 27 6 0.000000295 0.000001729 0.000000995 28 6 -0.000000698 -0.000001259 0.000002322 29 6 0.000000681 0.000002723 0.000002518 30 6 0.000000284 0.000001355 0.000002722 31 6 0.000000735 0.000002448 0.000003601 32 1 -0.000000422 -0.000002021 -0.000003823 33 1 -0.000000514 -0.000002171 0.000002155 34 1 -0.000000712 -0.000003745 0.000000333 35 1 0.000000683 0.000003130 -0.000003372 36 1 0.000000571 0.000002494 -0.000005096 37 1 0.000000333 0.000001248 -0.000006095 38 1 0.000000518 0.000002264 0.000002201 39 1 0.000001042 0.000004531 -0.000000592 40 1 -0.000000229 -0.000001829 -0.000004384 41 1 0.000001263 0.000005588 -0.000002114 42 1 -0.000001040 -0.000004547 0.000002299 43 1 -0.000001070 -0.000005777 -0.000000581 44 1 0.000000159 0.000001675 0.000006998 45 1 -0.000000919 -0.000004222 0.000001156 46 1 0.000000597 0.000002834 0.000000628 47 1 -0.000000459 -0.000002304 0.000002890 48 1 0.000000932 0.000004712 0.000002382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000133 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= -4.96D-11 DEPred=-6.84D-11 R= 7.24D-01 Trust test= 7.24D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 Eigenvalues --- 0.00098 0.00254 0.00270 0.00486 0.00517 Eigenvalues --- 0.00702 0.00995 0.01318 0.01506 0.01553 Eigenvalues --- 0.01579 0.01802 0.01884 0.02030 0.02041 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02269 0.02276 0.02377 Eigenvalues --- 0.02458 0.02493 0.03106 0.03942 0.04030 Eigenvalues --- 0.04826 0.04930 0.05353 0.05514 0.05636 Eigenvalues --- 0.05682 0.05882 0.06117 0.06392 0.06543 Eigenvalues --- 0.07186 0.08185 0.08316 0.09406 0.12015 Eigenvalues --- 0.14566 0.15641 0.15943 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16038 0.16064 0.16243 0.16386 0.17159 Eigenvalues --- 0.17583 0.19165 0.19866 0.20995 0.22019 Eigenvalues --- 0.22461 0.22908 0.23425 0.23827 0.24161 Eigenvalues --- 0.24253 0.24527 0.24804 0.24971 0.25006 Eigenvalues --- 0.25110 0.25628 0.26005 0.26569 0.26983 Eigenvalues --- 0.27757 0.28492 0.29792 0.30863 0.32081 Eigenvalues --- 0.32808 0.33111 0.33812 0.34165 0.34384 Eigenvalues --- 0.34476 0.34567 0.34662 0.34902 0.35343 Eigenvalues --- 0.35376 0.35392 0.35449 0.35546 0.35629 Eigenvalues --- 0.35687 0.35862 0.35982 0.36326 0.36686 Eigenvalues --- 0.37334 0.41260 0.41512 0.41896 0.42270 Eigenvalues --- 0.43109 0.43403 0.44910 0.45399 0.46119 Eigenvalues --- 0.46460 0.46757 0.47060 0.47395 0.47460 Eigenvalues --- 0.47946 0.48836 0.50125 0.50894 0.51649 Eigenvalues --- 0.52379 0.53046 0.54458 0.55481 0.59773 Eigenvalues --- 0.63034 0.64988 1.22538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.04319408D-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= 9.80694244D-04 Quartic linear search produced a step of -0.24447. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 -0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 -0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 -0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 -0.00000 -0.00000 -0.00000 2.56059 R15 2.20913 -0.00000 -0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 -0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 -0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 -0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 -0.00000 -0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 -0.00000 0.00000 0.00000 2.61703 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 -0.00000 0.00000 0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 -0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 -0.00000 -0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 -0.00000 0.00000 0.00000 2.61679 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 -0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 -0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 0.00000 0.00000 -0.00000 0.00000 1.86579 A3 2.09023 0.00000 -0.00000 0.00000 0.00000 2.09024 A4 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 -0.00000 -0.00000 0.00000 -0.00000 2.26897 A6 1.95277 0.00000 -0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 -0.00000 -0.00000 -0.00000 1.86423 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 -0.00000 -0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91320 0.00000 0.00000 -0.00000 0.00000 1.91321 A14 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A15 1.93635 0.00000 -0.00000 0.00000 -0.00000 1.93635 A16 1.95668 -0.00000 -0.00000 0.00000 -0.00000 1.95668 A17 1.84974 0.00000 0.00000 0.00000 0.00000 1.84974 A18 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 -0.00000 -0.00000 0.00000 -0.00000 1.90112 A23 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 -0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 -0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A32 1.92807 0.00000 -0.00000 0.00000 0.00000 1.92808 A33 1.89584 0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 -0.00000 0.00000 -0.00000 0.00000 1.98664 A37 2.11177 0.00000 -0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 -0.00000 0.00000 0.00000 2.18474 A39 2.07754 0.00000 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0.00000 0.00000 0.00059 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D120 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.231340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748768 -1.474124 2.591826 2 9 0 -3.556554 -1.010125 1.735126 3 9 0 -6.955989 -0.992597 -1.492277 4 8 0 -0.810350 0.375865 -1.215167 5 7 0 -2.234194 1.998533 0.848030 6 7 0 1.595316 -1.030814 0.201867 7 7 0 -2.016916 2.782166 -0.242912 8 7 0 -3.910007 3.419726 0.836010 9 7 0 8.776986 0.626086 -1.724443 10 6 0 -1.520686 -0.153898 -0.118129 11 6 0 -0.845427 -1.511501 0.243044 12 6 0 -1.408700 0.829652 1.069315 13 6 0 -2.986976 -0.390773 -0.483437 14 6 0 -0.756469 -2.418304 -0.979573 15 6 0 0.511057 -1.322083 0.856872 16 6 0 -3.938723 -0.806466 0.447399 17 6 0 -3.444718 -0.188205 -1.787166 18 6 0 2.681735 -0.902572 1.038557 19 6 0 -5.273686 -1.015061 0.143698 20 6 0 -4.773785 -0.386284 -2.145973 21 6 0 -3.370196 2.384600 1.459914 22 6 0 2.405878 -1.105428 2.371924 23 6 0 -5.667856 -0.797319 -1.168812 24 6 0 3.988996 -0.576471 0.465686 25 6 0 -3.050681 3.614682 -0.193359 26 6 0 5.137198 -0.466828 1.266049 27 6 0 4.110802 -0.366015 -0.916627 28 6 0 6.366079 -0.158198 0.710338 29 6 0 5.335821 -0.057097 -1.483573 30 6 0 6.476996 0.049804 -0.674097 31 6 0 7.740044 0.366504 -1.251173 32 1 0 -1.489992 -1.978031 0.997366 33 1 0 -0.365296 1.144765 1.163324 34 1 0 -1.726573 0.376674 2.009519 35 1 0 -0.106982 -1.970784 -1.733051 36 1 0 -1.745224 -2.573818 -1.418887 37 1 0 -0.345597 -3.392032 -0.703866 38 1 0 -1.053008 1.316753 -1.281929 39 1 0 -2.721947 0.128289 -2.531717 40 1 0 -5.976945 -1.332600 0.903282 41 1 0 -5.118394 -0.226961 -3.160983 42 1 0 -3.747851 1.890726 2.344928 43 1 0 3.078121 -1.066815 3.217285 44 1 0 -3.176140 4.395597 -0.930120 45 1 0 5.071482 -0.626939 2.338073 46 1 0 3.224048 -0.448777 -1.535641 47 1 0 7.247581 -0.076575 1.337517 48 1 0 5.420552 0.103890 -2.553261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733558 4.687493 0.000000 4 O 4.510710 4.262257 6.302250 0.000000 5 N 4.898799 3.404056 6.059640 2.986162 0.000000 6 N 2.573922 5.375228 8.717591 3.126333 4.925405 7 N 5.813841 4.545832 6.340677 2.862056 1.360678 8 N 6.981177 4.533973 5.845299 4.804195 2.197335 9 N 9.353788 12.913637 15.817729 9.604113 11.390668 10 C 3.773231 2.883130 5.668705 1.410219 2.464856 11 C 2.838949 3.134948 6.373348 2.385322 3.822960 12 C 3.504296 2.905401 6.376108 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.988998 4.146449 6.381971 2.804602 5.003224 15 C 1.757752 4.173021 7.834783 2.987053 4.308477 16 C 5.197778 1.358591 3.591780 3.734802 3.306651 17 C 6.197941 3.618646 3.614282 2.754134 3.632003 18 C 2.544736 6.277979 9.964885 4.348370 5.711310 19 C 6.517209 2.341198 2.346713 4.868528 4.337781 20 C 7.357223 4.115065 2.357318 4.141992 4.593575 21 C 5.756460 3.410957 5.742718 4.212349 1.346830 22 C 1.711814 5.997098 10.128639 5.040393 5.786803 23 C 7.468167 3.596629 1.342404 4.997387 4.865642 24 C 3.978107 7.663867 11.126521 5.173580 6.745734 25 C 6.934624 5.036248 6.177834 4.068551 2.088798 26 C 4.693682 8.723332 12.414909 6.499222 7.783968 27 C 4.984018 8.138490 11.099453 4.985704 6.997434 28 C 6.068430 10.011724 13.528681 7.449424 8.867646 29 C 6.297452 9.504873 12.327361 6.167245 8.183343 30 C 6.767659 10.373038 13.498189 7.314675 9.055343 31 C 8.187460 11.765467 14.760714 8.550475 10.322577 32 H 2.794329 2.398293 6.086585 3.301218 4.048358 33 H 3.184389 3.892895 7.420092 2.538995 2.078728 34 H 3.145130 2.312430 6.440828 3.352322 2.058437 35 H 4.436614 4.985044 6.922696 2.503935 5.190615 36 H 4.849241 3.959021 5.445889 3.100988 5.126831 37 H 3.967064 4.683205 7.076451 3.830727 5.918899 38 H 5.103074 4.559026 6.342123 0.973966 2.529179 39 H 6.392517 4.494274 4.501548 2.334267 3.893379 40 H 6.935880 2.579583 2.610140 5.839554 5.010758 41 H 8.311065 5.198516 2.597602 4.765380 5.416974 42 H 5.621632 2.970419 5.773201 4.857776 2.131545 43 H 2.446014 6.798449 11.084622 6.070268 6.574984 44 H 7.890667 6.039046 6.605749 4.672949 3.129695 45 H 4.412252 8.657562 12.627958 6.944571 7.904823 46 H 4.920806 7.549145 10.194644 4.130267 6.439225 47 H 6.764689 10.851679 14.511658 8.464700 9.718525 48 H 7.126543 10.010980 12.470234 6.378762 8.587991 6 7 8 9 10 6 N 0.000000 7 N 5.271135 0.000000 8 N 7.107603 2.270319 0.000000 9 N 7.617899 11.106392 13.240851 0.000000 10 C 3.252821 2.980316 4.403410 10.451348 0.000000 11 C 2.487967 4.477066 5.836117 10.051424 1.558688 12 C 3.638394 2.429851 3.608247 10.563841 1.545941 13 C 4.677253 3.326621 4.136765 11.872864 1.529565 14 C 2.975200 5.401507 6.879225 10.035432 2.540403 15 C 1.299802 4.944191 6.483131 8.876043 2.538358 16 C 5.544024 4.128940 4.244118 12.979151 2.567600 17 C 5.483446 3.639565 4.484942 12.248961 2.547305 18 C 1.377245 6.107108 7.885071 6.864623 4.422530 19 C 6.869266 5.017464 4.691082 14.269012 3.859426 20 C 6.818594 4.610970 4.911624 13.595072 3.840419 21 C 6.156626 2.211118 1.323684 12.680163 3.514951 22 C 2.317698 6.442969 7.920003 7.769774 4.745911 23 C 7.395062 5.196091 4.989269 14.525435 4.326309 24 C 2.450660 6.917624 8.860077 5.400709 5.556618 25 C 6.581954 1.328235 1.355009 12.295106 4.068014 26 C 3.741055 8.000892 9.856071 4.835862 6.807443 27 C 2.832077 6.921984 9.040849 4.838399 5.691771 28 C 4.876493 8.934709 10.881878 3.515073 7.930160 29 C 4.216659 7.978934 10.146629 3.516586 6.991816 30 C 5.076007 8.932987 11.023911 2.593315 8.019570 31 C 6.466956 10.101994 12.223019 1.169024 9.344289 32 H 3.324028 4.947263 5.917625 10.936202 2.138395 33 H 3.082457 2.717799 4.224637 9.601539 2.159531 34 H 4.035291 3.308192 3.924879 11.150311 2.202449 35 H 2.743222 5.334687 7.079595 9.255739 2.812046 36 H 4.020810 5.490291 6.759690 11.002257 2.756520 37 H 3.187921 6.412995 7.840681 10.020398 3.494200 38 H 3.837491 2.038654 4.131659 9.864158 1.932865 39 H 5.239728 3.574738 4.856606 11.537978 2.710731 40 H 7.610663 5.824680 5.182795 15.113566 4.721321 41 H 7.551743 5.214321 5.543868 13.995460 4.712515 42 H 6.455814 3.238475 2.154291 13.229915 3.899667 43 H 3.360469 7.262714 8.639065 7.730696 5.753905 44 H 7.313967 2.102193 2.147114 12.558558 4.908947 45 H 4.100027 8.278216 9.964880 5.639581 7.050771 46 H 2.451626 6.291092 8.454867 5.659160 4.960725 47 H 5.843662 9.823495 11.703307 3.494054 8.888610 48 H 4.848785 8.235703 10.466196 3.496467 7.360510 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523894 2.528128 0.000000 14 C 1.524794 3.895198 3.054864 0.000000 15 C 1.500904 2.891464 3.860052 2.486132 0.000000 16 C 3.179200 3.076471 1.394660 3.842006 4.498229 17 C 3.553756 3.652517 1.396520 3.585001 4.891295 18 C 3.666675 4.442207 5.891748 4.265153 2.218297 19 C 4.457107 4.381535 2.451953 4.861695 5.836620 20 C 4.733447 4.810445 2.440642 4.650638 6.149988 21 C 4.799462 2.533356 3.409717 5.987533 5.400674 22 C 3.907429 4.471278 6.143834 4.791305 2.435707 23 C 5.075354 5.079041 2.796808 5.175435 6.523629 24 C 4.929046 5.610408 7.042692 5.291555 3.578411 25 C 5.597441 3.470855 4.016450 6.502189 6.177427 26 C 6.158707 6.675953 8.310758 6.601998 4.722294 27 C 5.217393 5.986526 7.111029 5.282630 4.125231 28 C 7.352252 7.845502 9.431799 7.661238 5.971380 29 C 6.580602 7.265819 8.389312 6.553267 5.509648 30 C 7.542990 8.113683 9.476140 7.649044 6.310179 31 C 8.914589 9.449799 10.781088 8.945371 7.717087 32 H 1.096411 2.809781 2.636878 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176180 2.635763 34 H 2.731677 1.090970 2.896968 4.205672 3.036669 35 H 2.158979 4.170152 3.514589 1.090796 2.740526 36 H 2.167987 4.229421 2.680056 1.093078 3.440454 37 H 2.163993 4.700742 4.004126 1.092234 2.730283 38 H 3.219884 2.427372 2.700642 3.758990 3.739548 39 H 3.729549 3.896660 2.129581 3.571749 4.902899 40 H 5.176910 5.056853 3.427819 5.654845 6.488177 41 H 5.612102 5.724830 3.426226 5.346674 7.002368 42 H 4.941369 2.867872 3.712657 6.210347 5.538479 43 H 4.943488 5.323713 7.137071 5.843305 3.496645 44 H 6.457735 4.453936 4.810888 7.230940 7.034246 45 H 6.338880 6.761964 8.541396 6.941237 4.845065 46 H 4.566588 5.466492 6.299787 4.475797 3.721169 47 H 8.291783 8.707720 10.400037 8.655485 6.867537 48 H 7.049206 7.764565 8.672681 6.855183 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647493 6.784427 0.000000 19 C 1.384873 2.785149 8.006381 0.000000 20 C 2.756712 1.390827 8.123581 2.426491 0.000000 21 C 3.395778 4.143477 6.899920 4.112590 4.759232 22 C 6.636801 7.236628 1.376632 7.996803 8.513291 23 C 2.366881 2.386572 8.637084 1.387611 1.386779 24 C 7.931075 7.777287 1.464054 9.278648 9.145670 25 C 4.554748 4.142153 7.401607 5.146832 4.773837 26 C 9.119094 9.113124 2.504181 10.485549 10.482174 27 C 8.176149 7.607584 2.480498 9.466476 8.969259 28 C 10.328520 10.123742 3.773090 11.685008 11.502483 29 C 9.503019 8.786764 3.757677 10.776240 10.136630 30 C 10.510858 9.986790 4.271324 11.827140 11.355028 31 C 11.859789 11.211329 5.695604 13.160986 12.568345 32 H 2.769713 3.844223 4.308320 3.996548 4.816382 33 H 4.133912 4.468225 3.673084 5.458643 5.721044 34 H 2.955274 4.205464 4.691739 4.242667 5.209196 35 H 4.559850 3.784309 4.074288 5.579464 4.945725 36 H 3.379052 2.952128 5.331985 4.161903 3.806067 37 H 4.573961 4.587221 4.289311 5.536643 5.542838 38 H 3.978188 2.870616 4.925277 5.028309 4.182235 39 H 3.351036 1.084860 6.558147 3.869944 2.150262 40 H 2.153833 3.867858 8.670407 1.082761 3.411900 41 H 3.840295 2.165656 8.884514 3.400902 1.083689 42 H 3.303315 4.635519 7.130827 3.951858 5.138629 43 H 7.548254 8.268247 2.220575 8.899567 9.533105 44 H 5.435121 4.670963 8.140084 5.901526 5.186247 45 H 9.208184 9.472895 2.734156 10.582458 10.820992 46 H 7.440811 6.678593 2.669555 8.680573 8.021331 47 H 11.245374 11.140079 4.649581 12.613013 12.519740 48 H 9.870599 8.903102 4.627660 11.085683 10.214238 21 22 23 24 25 21 C 0.000000 22 C 6.809925 0.000000 23 C 4.723775 8.821390 0.000000 24 C 7.994631 2.533732 9.796691 0.000000 25 C 2.085306 7.657293 5.221768 8.219316 0.000000 26 C 8.974629 3.015108 11.080928 1.403912 9.264446 27 C 8.317401 3.777310 9.791414 1.403538 8.225321 28 C 10.090725 4.397875 12.196527 2.425970 10.184628 29 C 9.508981 4.954636 11.033037 2.425551 9.245541 30 C 10.342749 5.214096 12.184408 2.807395 10.184109 31 C 11.612930 6.614132 13.458568 4.231687 11.318542 32 H 4.773014 4.222398 4.851902 5.680349 5.927226 33 H 3.264135 3.768751 6.109639 4.733836 3.892605 34 H 2.652419 4.405123 5.197476 5.996635 4.134081 35 H 6.309751 4.890207 5.711279 4.853410 6.498726 36 H 5.959357 5.810169 4.313412 6.357853 6.442334 37 H 6.870198 4.718014 5.939289 5.299428 7.528090 38 H 3.745312 5.584039 5.077294 5.662178 3.233599 39 H 4.630797 7.201550 3.375299 7.383621 4.210810 40 H 4.574119 8.513533 2.162321 10.004160 5.851602 41 H 5.588303 9.380800 2.143820 9.809150 5.276404 42 H 1.081566 6.844417 4.822694 8.335311 3.146581 43 H 7.522061 1.080758 9.787879 2.939630 8.432740 44 H 3.129542 8.504333 5.764720 8.832265 1.080919 45 H 9.005690 2.708421 11.298701 2.163366 9.506262 46 H 7.777238 4.045943 8.906290 2.146337 7.595107 47 H 10.899979 5.056741 13.176103 3.410038 11.046410 48 H 9.928971 5.899844 11.210784 3.409734 9.468716 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802615 6.134401 8.069203 7.512441 8.389208 33 H 5.734563 5.161793 6.871267 6.399474 7.168822 34 H 6.955256 6.571824 8.213706 7.890960 8.637545 35 H 6.225585 4.586016 7.152352 5.774820 6.967993 36 H 7.682188 6.278512 8.727088 7.515269 8.662737 37 H 6.519081 5.390876 7.583156 6.633871 7.641655 38 H 6.927626 5.443353 7.822241 6.537986 7.659998 39 H 8.748905 7.038417 9.653248 8.127767 9.384959 40 H 11.153714 10.296068 12.400270 11.631967 12.629323 41 H 11.172882 9.499186 12.119611 10.589294 11.862304 42 H 9.255600 8.802787 10.448040 10.048110 10.819011 43 H 2.899501 4.318192 4.233325 5.311761 5.286023 44 H 9.878153 8.704749 10.699630 9.622176 10.589357 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785007 0.000000 33 H 8.493057 3.323302 0.000000 34 H 10.012445 2.573919 1.777382 0.000000 35 H 8.201887 3.060710 4.261732 4.705365 0.000000 36 H 9.931966 2.501676 4.732851 4.523242 1.773749 37 H 8.933294 2.490628 4.906048 4.844863 1.770905 38 H 8.844303 4.030105 2.545936 3.488706 3.450561 39 H 10.542760 4.290539 4.498928 4.655672 3.447030 40 H 13.988725 4.534113 6.139672 4.712859 6.466374 41 H 13.013032 5.789940 6.570632 6.213124 5.494921 42 H 12.133710 4.677727 3.659826 2.547630 6.693063 43 H 6.614760 5.160040 4.578969 5.160178 5.955490 44 H 11.640435 6.868874 4.780299 5.185987 7.113032 45 H 4.581576 6.831975 5.837595 6.879588 6.722831 46 H 4.597807 5.565691 4.765205 6.144768 3.667593 47 H 2.672106 8.948544 7.712192 9.010686 8.191826 48 H 2.672910 8.043443 6.955031 8.483794 5.960759 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954044 4.796586 0.000000 39 H 3.081195 4.623931 2.399953 0.000000 40 H 4.984029 6.207759 6.003280 4.952618 0.000000 41 H 4.463285 6.231748 4.737220 2.503025 4.298581 42 H 6.173246 6.984125 4.554746 5.285861 4.175768 43 H 6.857828 5.701219 6.556717 8.253489 9.349838 44 H 7.131561 8.289169 3.756426 4.580537 6.634615 45 H 8.023251 6.800285 7.375074 9.220778 11.163527 46 H 5.405839 4.700741 4.634077 6.056404 9.559695 47 H 9.731625 8.533221 8.814910 10.696000 13.291135 48 H 7.733387 6.992153 6.707779 8.142564 11.996422 41 42 43 44 45 41 H 0.000000 42 H 6.056240 0.000000 43 H 10.419717 7.490123 0.000000 44 H 5.487908 4.162592 9.281955 0.000000 45 H 11.585903 9.171658 2.222610 10.194617 0.000000 46 H 8.502192 8.315014 4.795161 8.049659 4.295394 47 H 13.159652 11.215377 4.679584 11.567042 2.457524 48 H 10.561636 10.547258 6.336934 9.744560 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933546 0.0608059 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778048682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3326 2798. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000001020 -0.000004744 -0.000002077 2 9 -0.000000642 -0.000003275 -0.000002981 3 9 0.000000413 0.000002491 -0.000004243 4 8 0.000000374 0.000002202 0.000000593 5 7 -0.000000671 -0.000001382 0.000003189 6 7 -0.000000218 -0.000000482 -0.000000854 7 7 0.000000223 0.000000584 0.000004335 8 7 -0.000000330 -0.000001740 0.000005124 9 7 0.000000562 0.000003267 0.000004737 10 6 0.000000174 0.000000154 -0.000000600 11 6 -0.000000072 -0.000000397 -0.000002809 12 6 -0.000000513 -0.000002099 0.000001045 13 6 -0.000000073 0.000000675 -0.000001731 14 6 0.000000395 0.000001653 -0.000004553 15 6 -0.000000196 -0.000001527 -0.000002234 16 6 -0.000000020 -0.000000961 -0.000002721 17 6 0.000000757 0.000003168 -0.000001306 18 6 -0.000000311 -0.000001877 -0.000000399 19 6 -0.000000146 -0.000000400 -0.000003662 20 6 0.000000728 0.000003734 -0.000002316 21 6 -0.000000613 -0.000002985 0.000003320 22 6 -0.000000910 -0.000004247 -0.000000836 23 6 0.000000650 0.000001997 -0.000003408 24 6 -0.000000165 -0.000000815 0.000000680 25 6 0.000000096 0.000000086 0.000005425 26 6 -0.000000417 -0.000002233 0.000001286 27 6 0.000000302 0.000001755 0.000001083 28 6 -0.000000414 -0.000001221 0.000002423 29 6 0.000000567 0.000002754 0.000002255 30 6 0.000000251 0.000001337 0.000002724 31 6 0.000000569 0.000002410 0.000003755 32 1 -0.000000357 -0.000001937 -0.000003900 33 1 -0.000000470 -0.000002142 0.000002151 34 1 -0.000000774 -0.000003686 0.000000284 35 1 0.000000678 0.000003098 -0.000003352 36 1 0.000000609 0.000002502 -0.000005083 37 1 0.000000325 0.000001245 -0.000006060 38 1 0.000000546 0.000002253 0.000002246 39 1 0.000000934 0.000004477 -0.000000543 40 1 -0.000000305 -0.000001822 -0.000004428 41 1 0.000001207 0.000005582 -0.000002138 42 1 -0.000000960 -0.000004347 0.000002208 43 1 -0.000001158 -0.000005756 -0.000000560 44 1 0.000000226 0.000001629 0.000006956 45 1 -0.000000896 -0.000004195 0.000001035 46 1 0.000000598 0.000002815 0.000000636 47 1 -0.000000484 -0.000002304 0.000002861 48 1 0.000000948 0.000004708 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006956 RMS 0.000002409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000049 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -3.64D-12 DEPred=-1.23D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00263 0.00278 0.00487 0.00517 Eigenvalues --- 0.00710 0.00994 0.01318 0.01509 0.01563 Eigenvalues --- 0.01583 0.01802 0.01884 0.02030 0.02041 Eigenvalues --- 0.02115 0.02122 0.02130 0.02158 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02243 0.02258 0.02268 0.02275 0.02373 Eigenvalues --- 0.02390 0.02460 0.03118 0.03911 0.03953 Eigenvalues --- 0.04858 0.04926 0.05363 0.05512 0.05636 Eigenvalues --- 0.05682 0.05889 0.06178 0.06316 0.06513 Eigenvalues --- 0.07180 0.08211 0.08311 0.09411 0.12095 Eigenvalues --- 0.14546 0.15669 0.15920 0.15962 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16023 0.16062 0.16210 0.16396 0.17151 Eigenvalues --- 0.17588 0.19206 0.19967 0.21010 0.22012 Eigenvalues --- 0.22449 0.22856 0.23432 0.23832 0.24117 Eigenvalues --- 0.24223 0.24536 0.24750 0.24941 0.24974 Eigenvalues --- 0.25116 0.25682 0.26010 0.26577 0.27014 Eigenvalues --- 0.27769 0.28547 0.29802 0.30997 0.32025 Eigenvalues --- 0.32877 0.33106 0.33670 0.34166 0.34383 Eigenvalues --- 0.34433 0.34544 0.34616 0.34911 0.35331 Eigenvalues --- 0.35375 0.35389 0.35421 0.35525 0.35609 Eigenvalues --- 0.35687 0.35854 0.35963 0.36309 0.36650 Eigenvalues --- 0.37389 0.41256 0.41516 0.41896 0.42274 Eigenvalues --- 0.43136 0.43288 0.44907 0.45366 0.46146 Eigenvalues --- 0.46331 0.46756 0.47040 0.47360 0.47438 Eigenvalues --- 0.47933 0.48815 0.50098 0.50891 0.51677 Eigenvalues --- 0.52363 0.53032 0.54471 0.55477 0.59825 Eigenvalues --- 0.63169 0.64268 1.22334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.58238450D-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= 1.06153356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56059 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09024 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 0.00000 0.00000 -0.00000 -0.00000 1.86423 A10 1.89868 -0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 -0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84974 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 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D47 1.25401 -0.00000 0.00000 -0.00001 -0.00001 1.25400 D48 -3.04784 -0.00000 0.00000 -0.00001 -0.00001 -3.04785 D49 0.08602 -0.00000 0.00000 -0.00001 -0.00001 0.08600 D50 1.18209 -0.00000 0.00000 -0.00001 -0.00001 1.18208 D51 -1.96723 -0.00000 0.00000 -0.00001 -0.00001 -1.96725 D52 -0.94113 -0.00000 0.00000 -0.00001 -0.00001 -0.94114 D53 2.19273 -0.00000 0.00000 -0.00001 -0.00001 2.19272 D54 1.11916 -0.00000 0.00000 -0.00000 -0.00000 1.11915 D55 -0.97842 -0.00000 0.00000 -0.00000 -0.00000 -0.97842 D56 -3.07367 -0.00000 0.00000 -0.00000 -0.00000 -3.07367 D57 -1.06228 0.00000 0.00000 -0.00000 -0.00000 -1.06228 D58 3.12334 -0.00000 0.00000 -0.00000 -0.00000 3.12334 D59 1.02809 -0.00000 0.00000 -0.00000 -0.00000 1.02809 D60 -3.12895 0.00000 0.00000 -0.00000 -0.00000 -3.12895 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03859 0.00000 0.00000 -0.00000 -0.00000 -1.03859 D63 1.78499 -0.00000 0.00000 -0.00001 -0.00001 1.78498 D64 -1.34791 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 3.14139 D102 0.00232 0.00000 0.00000 0.00001 0.00001 0.00233 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13915 0.00000 0.00000 0.00001 0.00001 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00001 -0.00001 3.13864 D112 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D117 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.387624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474091 2.591840 2 9 0 -3.556553 -1.010148 1.735124 3 9 0 -6.955985 -0.992604 -1.492282 4 8 0 -0.810347 0.375866 -1.215157 5 7 0 -2.234202 1.998537 0.848025 6 7 0 1.595319 -1.030814 0.201875 7 7 0 -2.016905 2.782174 -0.242910 8 7 0 -3.910026 3.419715 0.835970 9 7 0 8.776986 0.626073 -1.724459 10 6 0 -1.520686 -0.153897 -0.118121 11 6 0 -0.845424 -1.511498 0.243058 12 6 0 -1.408711 0.829656 1.069321 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756465 -2.418305 -0.979555 15 6 0 0.511060 -1.322073 0.856883 16 6 0 -3.938721 -0.806481 0.447398 17 6 0 -3.444716 -0.188198 -1.787161 18 6 0 2.681739 -0.902563 1.038562 19 6 0 -5.273683 -1.015077 0.143694 20 6 0 -4.773783 -0.386278 -2.145971 21 6 0 -3.370221 2.384592 1.459885 22 6 0 2.405882 -1.105399 2.371932 23 6 0 -5.667853 -0.797324 -1.168814 24 6 0 3.989000 -0.576470 0.465687 25 6 0 -3.050679 3.614681 -0.193379 26 6 0 5.137213 -0.466879 1.266039 27 6 0 4.110793 -0.365969 -0.916621 28 6 0 6.366093 -0.158252 0.710324 29 6 0 5.335811 -0.057055 -1.483570 30 6 0 6.476997 0.049797 -0.674104 31 6 0 7.740045 0.366494 -1.251185 32 1 0 -1.489988 -1.978026 0.997383 33 1 0 -0.365307 1.144770 1.163339 34 1 0 -1.726591 0.376680 2.009524 35 1 0 -0.106981 -1.970786 -1.733036 36 1 0 -1.745221 -2.573824 -1.418867 37 1 0 -0.345589 -3.392031 -0.703845 38 1 0 -1.052998 1.316755 -1.281916 39 1 0 -2.721945 0.128305 -2.531708 40 1 0 -5.976942 -1.332625 0.903275 41 1 0 -5.118391 -0.226946 -3.160979 42 1 0 -3.747893 1.890714 2.344889 43 1 0 3.078124 -1.066769 3.217293 44 1 0 -3.176127 4.395597 -0.930140 45 1 0 5.071508 -0.627032 2.338058 46 1 0 3.224030 -0.448694 -1.535627 47 1 0 7.247605 -0.076669 1.337495 48 1 0 5.420532 0.103967 -2.553254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733565 4.687494 0.000000 4 O 4.510700 4.262257 6.302252 0.000000 5 N 4.898792 3.404077 6.059636 2.986159 0.000000 6 N 2.573922 5.375227 8.717593 3.126332 4.925415 7 N 5.813825 4.545859 6.340692 2.862056 1.360678 8 N 6.981175 4.533995 5.845270 4.804181 2.197335 9 N 9.353788 12.913640 15.817724 9.604111 11.390680 10 C 3.773226 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504289 2.905409 6.376104 2.404746 1.447995 13 C 4.958496 2.372770 4.139204 2.420923 2.836948 14 C 3.989003 4.146431 6.381972 2.804604 5.003224 15 C 1.757752 4.173018 7.834787 2.987049 4.308479 16 C 5.197780 1.358592 3.591780 3.734803 3.306661 17 C 6.197943 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277982 9.964888 4.348366 5.711318 19 C 6.517213 2.341198 2.346713 4.868528 4.337787 20 C 7.357228 4.115065 2.357318 4.141993 4.593564 21 C 5.756462 3.410973 5.742686 4.212337 1.346830 22 C 1.711814 5.997101 10.128644 5.040385 5.786803 23 C 7.468173 3.596629 1.342404 4.997388 4.865639 24 C 3.978107 7.663871 11.126522 5.173578 6.745745 25 C 6.934613 5.036275 6.177834 4.068543 2.088798 26 C 4.693682 8.723345 12.414917 6.499233 7.784008 27 C 4.984017 8.138484 11.099443 4.985686 6.997416 28 C 6.068430 10.011736 13.528688 7.449433 8.867682 29 C 6.297452 9.504868 12.327351 6.167230 8.183330 30 C 6.767659 10.373042 13.498186 7.314673 9.055355 31 C 8.187460 11.765471 14.760710 8.550473 10.322589 32 H 2.794331 2.398279 6.086593 3.301219 4.048360 33 H 3.184371 3.892899 7.420089 2.538999 2.078728 34 H 3.145134 2.312433 6.440818 3.352323 2.058437 35 H 4.436617 4.985028 6.922692 2.503936 5.190614 36 H 4.849245 3.958998 5.445890 3.100993 5.126830 37 H 3.967072 4.683186 7.076455 3.830728 5.918900 38 H 5.103056 4.559035 6.342133 0.973966 2.529174 39 H 6.392518 4.494274 4.501548 2.334267 3.893361 40 H 6.935884 2.579583 2.610140 5.839555 5.010768 41 H 8.311071 5.198516 2.597602 4.765380 5.416958 42 H 5.621644 2.970424 5.773150 4.857763 2.131545 43 H 2.446015 6.798454 11.084627 6.070257 6.574979 44 H 7.890653 6.039076 6.605758 4.672942 3.129696 45 H 4.412252 8.657583 12.627974 6.944592 7.904885 46 H 4.920806 7.549129 10.194627 4.130230 6.439180 47 H 6.764689 10.851697 14.511670 8.464716 9.718577 48 H 7.126543 10.010969 12.470217 6.378737 8.587960 6 7 8 9 10 6 N 0.000000 7 N 5.271136 0.000000 8 N 7.107610 2.270319 0.000000 9 N 7.617898 11.106387 13.240865 0.000000 10 C 3.252824 2.980322 4.403401 10.451350 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638407 2.429851 3.608246 10.563856 1.545941 13 C 4.677255 3.326636 4.136751 11.872864 1.529565 14 C 2.975196 5.401513 6.879213 10.035427 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544024 4.128963 4.244119 12.979151 2.567600 17 C 5.483449 3.639568 4.484904 12.248957 2.547305 18 C 1.377245 6.107103 7.885081 6.864623 4.422532 19 C 6.869267 5.017487 4.691076 14.269011 3.859426 20 C 6.818597 4.610976 4.911582 13.595067 3.840419 21 C 6.156637 2.211119 1.323684 12.680184 3.514941 22 C 2.317698 6.442955 7.920009 7.769774 4.745909 23 C 7.395064 5.196107 4.989243 14.525432 4.326309 24 C 2.450660 6.917622 8.860091 5.400709 5.556621 25 C 6.581956 1.328235 1.355009 12.295106 4.068012 26 C 3.741054 8.000918 9.856121 4.835862 6.807458 27 C 2.832078 6.921949 9.040826 4.838399 5.691760 28 C 4.876492 8.934731 10.881924 3.515073 7.930172 29 C 4.216659 7.978903 10.146610 3.516586 6.991808 30 C 5.076007 8.932983 11.023925 2.593316 8.019573 31 C 6.466955 10.101990 12.223033 1.169024 9.344291 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082472 2.717794 4.224640 9.601559 2.159531 34 H 4.035309 3.308193 3.924879 11.150334 2.202448 35 H 2.743219 5.334689 7.079580 9.255734 2.812045 36 H 4.020807 5.490301 6.759674 11.002252 2.756520 37 H 3.187914 6.412999 7.840671 10.020388 3.494200 38 H 3.837486 2.038652 4.131646 9.864150 1.932866 39 H 5.239733 3.574730 4.856560 11.537974 2.710731 40 H 7.610663 5.824706 5.182800 15.113566 4.721320 41 H 7.551747 5.214321 5.543816 13.995453 4.712516 42 H 6.455830 3.238475 2.154291 13.229946 3.899654 43 H 3.360469 7.262692 8.639068 7.730695 5.753901 44 H 7.313965 2.102193 2.147114 12.558549 4.908947 45 H 4.100025 8.278265 9.964958 5.639581 7.050793 46 H 2.451627 6.291027 8.454811 5.659161 4.960701 47 H 5.843661 9.823534 11.703375 3.494054 8.888629 48 H 4.848785 8.235651 10.466152 3.496467 7.360494 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500903 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076473 1.394660 3.841996 4.498229 17 C 3.553763 3.652511 1.396520 3.585011 4.891299 18 C 3.666675 4.442218 5.891750 4.265151 2.218297 19 C 4.457105 4.381534 2.451953 4.861687 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799457 2.533356 3.409698 5.987522 5.400678 22 C 3.907430 4.471280 6.143835 4.791307 2.435707 23 C 5.075357 5.079037 2.796808 5.175436 6.523632 24 C 4.929046 5.610422 7.042694 5.291551 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675988 8.310769 6.601985 4.722294 27 C 5.217392 5.986519 7.111018 5.282636 4.125231 28 C 7.352251 7.845535 9.431809 7.661225 5.971380 29 C 6.580601 7.265816 8.389303 6.553271 5.509647 30 C 7.542989 8.113698 9.476140 7.649039 6.310179 31 C 8.914588 9.449814 10.781088 8.945365 7.717087 32 H 1.096411 2.809779 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731679 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170154 3.514584 1.090796 2.740527 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700650 3.758993 3.739539 39 H 3.729559 3.896651 2.129580 3.571766 4.902904 40 H 5.176907 5.056854 3.427819 5.654833 6.488177 41 H 5.612111 5.724821 3.426226 5.346687 7.002374 42 H 4.941362 2.867872 3.712628 6.210332 5.538487 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457735 4.453936 4.810895 7.230939 7.034241 45 H 6.338879 6.762016 8.541415 6.941216 4.845064 46 H 4.566588 5.466463 6.299766 4.475815 3.721169 47 H 8.291782 8.707764 10.400052 8.655468 6.867537 48 H 7.049205 7.764549 8.672664 6.855193 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784429 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395772 4.143441 6.899936 4.112576 4.759191 22 C 6.636804 7.236629 1.376632 7.996807 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777288 1.464054 9.278650 9.145670 25 C 4.554765 4.142136 7.401606 5.146847 4.773822 26 C 9.119105 9.113133 2.504181 10.485559 10.482183 27 C 8.176141 7.607573 2.480498 9.466468 8.969248 28 C 10.328530 10.123750 3.773090 11.685017 11.502489 29 C 9.503011 8.786752 3.757677 10.776231 10.136619 30 C 10.510859 9.986788 4.271324 11.827140 11.355026 31 C 11.859790 11.211326 5.695604 13.160986 12.568341 32 H 2.769711 3.844233 4.308319 3.996550 4.816394 33 H 4.133913 4.468222 3.673095 5.458642 5.721040 34 H 2.955270 4.205455 4.691759 4.242661 5.209186 35 H 4.559839 3.784313 4.074287 5.579454 4.945728 36 H 3.379037 2.952141 5.331983 4.161891 3.806078 37 H 4.573951 4.587233 4.289306 5.536636 5.542849 38 H 3.978197 2.870622 4.925266 5.028319 4.182243 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303293 4.635475 7.130851 3.951825 5.138576 43 H 7.548257 8.268246 2.220575 8.899572 9.533107 44 H 5.435143 4.670953 8.140078 5.901548 5.186239 45 H 9.208204 9.472912 2.734155 10.582476 10.821009 46 H 7.440793 6.678570 2.669555 8.680555 8.021311 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870585 8.903083 4.627660 11.085668 10.214219 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723745 8.821394 0.000000 24 C 7.994651 2.533732 9.796692 0.000000 25 C 2.085307 7.657286 5.221769 8.219318 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264481 27 C 8.317388 3.777309 9.791404 1.403538 8.225286 28 C 10.090774 4.397875 12.196534 2.425970 10.184660 29 C 9.508973 4.954635 11.033027 2.425551 9.245509 30 C 10.342770 5.214096 12.184406 2.807395 10.184110 31 C 11.612951 6.614132 13.458566 4.231686 11.318542 32 H 4.773010 4.222400 4.851910 5.680349 5.927229 33 H 3.264140 3.768746 6.109637 4.733854 3.892604 34 H 2.652420 4.405137 5.197467 5.996658 4.134082 35 H 6.309738 4.890208 5.711275 4.853407 6.498718 36 H 5.959340 5.810170 4.313412 6.357849 6.442332 37 H 6.870189 4.718016 5.939292 5.299419 7.528087 38 H 3.745300 5.584021 5.077304 5.662169 3.233590 39 H 4.630756 7.201550 3.375299 7.383621 4.210780 40 H 4.574113 8.513538 2.162322 10.004162 5.851624 41 H 5.588257 9.380803 2.143820 9.809151 5.276380 42 H 1.081566 6.844440 4.822646 8.335340 3.146581 43 H 7.522070 1.080758 9.787883 2.939630 8.432727 44 H 3.129542 8.504320 5.764729 8.832260 1.080919 45 H 9.005768 2.708421 11.298718 2.163366 9.506325 46 H 7.777194 4.045942 8.906272 2.146337 7.595039 47 H 10.900047 5.056742 13.176115 3.410038 11.046461 48 H 9.928941 5.899843 11.210766 3.409734 9.468660 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802612 6.134402 8.069200 7.512442 8.389206 33 H 5.734604 5.161786 6.871305 6.399473 7.168842 34 H 6.955298 6.571827 8.213746 7.890967 8.637568 35 H 6.225573 4.586021 7.152341 5.774823 6.967988 36 H 7.682177 6.278517 8.727076 7.515273 8.662732 37 H 6.519055 5.390887 7.583132 6.633878 7.641646 38 H 6.927636 5.443321 7.822249 6.537958 7.659990 39 H 8.748914 7.038404 9.653255 8.127754 9.384956 40 H 11.153724 10.296060 12.400279 11.631960 12.629324 41 H 11.172890 9.499174 12.119616 10.589282 11.862300 42 H 9.255661 8.802784 10.448099 10.048113 10.819042 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878183 8.704706 10.699656 9.622135 10.589350 45 H 1.085905 3.403536 2.131953 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493078 3.323297 0.000000 34 H 10.012468 2.573918 1.777382 0.000000 35 H 8.201882 3.060710 4.261738 4.705368 0.000000 36 H 9.931961 2.501675 4.732852 4.523238 1.773749 37 H 8.933284 2.490629 4.906050 4.844865 1.770905 38 H 8.844294 4.030105 2.545932 3.488702 3.450563 39 H 10.542756 4.290551 4.498924 4.655663 3.447042 40 H 13.988725 4.534111 6.139672 4.712854 6.466361 41 H 13.013026 5.789954 6.570627 6.213113 5.494928 42 H 12.133742 4.677719 3.659833 2.547631 6.693048 43 H 6.614759 5.160042 4.578958 5.160189 5.955493 44 H 11.640427 6.868878 4.780297 5.185988 7.113026 45 H 4.581577 6.831970 5.837654 6.879646 6.722814 46 H 4.597807 5.565694 4.765174 6.144753 3.667611 47 H 2.672106 8.948540 7.712242 9.010736 8.191812 48 H 2.672910 8.043444 6.955017 8.483789 5.960768 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081219 4.623950 2.399954 0.000000 40 H 4.984013 6.207747 6.003291 4.952618 0.000000 41 H 4.463303 6.231766 4.737226 2.503026 4.298581 42 H 6.173221 6.984113 4.554734 5.285816 4.175743 43 H 6.857831 5.701226 6.556694 8.253485 9.349844 44 H 7.131563 8.289168 3.756420 4.580512 6.634645 45 H 8.023233 6.800245 7.375099 9.220795 11.163544 46 H 5.405855 4.700773 4.634021 6.056379 9.559679 47 H 9.731610 8.533188 8.814928 10.696013 13.291149 48 H 7.733396 6.992172 6.707737 8.142542 11.996408 41 42 43 44 45 41 H 0.000000 42 H 6.056182 0.000000 43 H 10.419718 7.490147 0.000000 44 H 5.487890 4.162592 9.281934 0.000000 45 H 11.585919 9.171745 2.222611 10.194675 0.000000 46 H 8.502172 8.314983 4.795159 8.049583 4.295394 47 H 13.159662 11.215454 4.679584 11.567088 2.457524 48 H 10.561616 10.547240 6.336932 9.744492 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933550 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779604452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000001 0.000000 -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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2787 2569. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2858 1263. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 -0.000004721 -0.000002176 2 9 -0.000000664 -0.000003238 -0.000002964 3 9 0.000000585 0.000002509 -0.000004218 4 8 0.000000400 0.000002162 0.000000594 5 7 -0.000000354 -0.000001670 0.000002877 6 7 -0.000000095 -0.000000411 -0.000001038 7 7 0.000000096 0.000000274 0.000004493 8 7 -0.000000466 -0.000001525 0.000004883 9 7 0.000000649 0.000003280 0.000004685 10 6 0.000000082 0.000000110 -0.000000557 11 6 -0.000000099 -0.000000480 -0.000002832 12 6 -0.000000436 -0.000001998 0.000001165 13 6 0.000000221 0.000000797 -0.000001649 14 6 0.000000417 0.000001727 -0.000004456 15 6 -0.000000274 -0.000001532 -0.000001983 16 6 -0.000000217 -0.000000951 -0.000002664 17 6 0.000000675 0.000003134 -0.000001451 18 6 -0.000000411 -0.000001844 -0.000000414 19 6 -0.000000056 -0.000000415 -0.000003659 20 6 0.000000728 0.000003732 -0.000002267 21 6 -0.000000536 -0.000002724 0.000003206 22 6 -0.000000881 -0.000004308 -0.000000840 23 6 0.000000521 0.000001980 -0.000003387 24 6 -0.000000193 -0.000000797 0.000000682 25 6 -0.000000098 0.000000180 0.000005777 26 6 -0.000000459 -0.000002225 0.000001342 27 6 0.000000331 0.000001694 0.000001139 28 6 -0.000000260 -0.000001184 0.000002346 29 6 0.000000603 0.000002775 0.000002150 30 6 0.000000259 0.000001325 0.000002757 31 6 0.000000400 0.000002381 0.000003868 32 1 -0.000000344 -0.000001890 -0.000003949 33 1 -0.000000480 -0.000002141 0.000002163 34 1 -0.000000790 -0.000003724 0.000000264 35 1 0.000000694 0.000003101 -0.000003398 36 1 0.000000582 0.000002494 -0.000005112 37 1 0.000000330 0.000001238 -0.000006059 38 1 0.000000470 0.000002265 0.000002207 39 1 0.000000957 0.000004487 -0.000000592 40 1 -0.000000320 -0.000001806 -0.000004475 41 1 0.000001213 0.000005583 -0.000002124 42 1 -0.000000972 -0.000004419 0.000002234 43 1 -0.000001209 -0.000005810 -0.000000539 44 1 0.000000258 0.000001545 0.000007007 45 1 -0.000000885 -0.000004167 0.000001005 46 1 0.000000584 0.000002812 0.000000637 47 1 -0.000000529 -0.000002308 0.000002834 48 1 0.000000953 0.000004701 0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000002407 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 0.000000025 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 4.37D-11 DEPred=-1.39D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00104 0.00261 0.00281 0.00487 0.00511 Eigenvalues --- 0.00707 0.00995 0.01313 0.01509 0.01563 Eigenvalues --- 0.01580 0.01802 0.01883 0.02030 0.02041 Eigenvalues --- 0.02116 0.02122 0.02131 0.02157 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02243 0.02258 0.02267 0.02275 0.02375 Eigenvalues --- 0.02409 0.02460 0.03110 0.03899 0.03950 Eigenvalues --- 0.04851 0.04929 0.05367 0.05519 0.05634 Eigenvalues --- 0.05684 0.05890 0.06233 0.06329 0.06516 Eigenvalues --- 0.07185 0.08231 0.08317 0.09413 0.12121 Eigenvalues --- 0.14544 0.15698 0.15908 0.15958 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16023 0.16063 0.16201 0.16400 0.17154 Eigenvalues --- 0.17624 0.19184 0.20066 0.21091 0.22016 Eigenvalues --- 0.22445 0.22866 0.23435 0.23848 0.24126 Eigenvalues --- 0.24209 0.24522 0.24733 0.24949 0.24976 Eigenvalues --- 0.25116 0.25737 0.26030 0.26726 0.26997 Eigenvalues --- 0.27770 0.28560 0.29803 0.31084 0.31998 Eigenvalues --- 0.32785 0.33179 0.33642 0.34170 0.34395 Eigenvalues --- 0.34442 0.34535 0.34603 0.34912 0.35330 Eigenvalues --- 0.35373 0.35384 0.35425 0.35519 0.35599 Eigenvalues --- 0.35685 0.35859 0.35955 0.36310 0.36631 Eigenvalues --- 0.37392 0.41266 0.41524 0.41928 0.42276 Eigenvalues --- 0.43139 0.43247 0.44930 0.45349 0.46233 Eigenvalues --- 0.46377 0.46754 0.47042 0.47337 0.47441 Eigenvalues --- 0.47938 0.48795 0.50168 0.51050 0.51599 Eigenvalues --- 0.52349 0.53026 0.54408 0.55426 0.59739 Eigenvalues --- 0.63152 0.64038 1.22321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.54437515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04307877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 -0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86423 -0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 -0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 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0.00000 0.00000 0.00000 2.08813 A78 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A79 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 -0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 -0.00000 0.00000 0.00000 0.00000 -0.00676 D4 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D5 -2.86516 0.00000 0.00000 -0.00000 -0.00000 -2.86516 D6 -0.79004 0.00000 0.00000 -0.00000 -0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 0.00000 0.00000 -0.00000 -0.00000 3.00412 D9 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 -0.00000 -0.00000 -1.03544 D11 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1.25401 D48 -3.04785 0.00000 0.00000 0.00000 0.00000 -3.04785 D49 0.08600 0.00000 0.00000 0.00000 0.00000 0.08601 D50 1.18208 0.00000 0.00000 0.00000 0.00000 1.18209 D51 -1.96725 0.00000 0.00000 0.00000 0.00000 -1.96725 D52 -0.94114 0.00000 0.00000 0.00000 0.00000 -0.94114 D53 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 D54 1.11915 -0.00000 0.00000 -0.00000 -0.00000 1.11915 D55 -0.97842 -0.00000 0.00000 -0.00000 -0.00000 -0.97842 D56 -3.07367 -0.00000 0.00000 -0.00000 -0.00000 -3.07367 D57 -1.06228 0.00000 0.00000 -0.00000 -0.00000 -1.06228 D58 3.12334 0.00000 0.00000 -0.00000 -0.00000 3.12334 D59 1.02809 0.00000 0.00000 -0.00000 -0.00000 1.02809 D60 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03859 -0.00000 0.00000 -0.00000 -0.00000 -1.03859 D63 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 D64 -1.34792 -0.00000 0.00000 -0.00000 -0.00000 -1.34792 D65 -2.32838 -0.00000 0.00000 -0.00000 -0.00000 -2.32838 D66 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-0.00000 0.00000 0.00000 0.00000 -0.00606 D85 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00503 D86 3.13622 -0.00000 0.00000 -0.00000 -0.00000 3.13622 D87 -3.13473 0.00000 0.00000 0.00000 0.00000 -3.13473 D88 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D89 -3.11298 -0.00000 0.00000 -0.00001 -0.00001 -3.11299 D90 0.02849 -0.00000 0.00000 -0.00001 -0.00001 0.02848 D91 0.02670 -0.00000 0.00000 -0.00002 -0.00002 0.02669 D92 -3.11501 -0.00000 0.00000 -0.00002 -0.00002 -3.11503 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 -0.00134 -0.00000 0.00000 0.00000 0.00000 -0.00134 D95 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D96 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D99 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D100 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D101 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D102 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D103 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.061076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474091 2.591837 2 9 0 -3.556553 -1.010145 1.735124 3 9 0 -6.955986 -0.992600 -1.492281 4 8 0 -0.810348 0.375870 -1.215157 5 7 0 -2.234204 1.998535 0.848029 6 7 0 1.595320 -1.030814 0.201872 7 7 0 -2.016910 2.782174 -0.242905 8 7 0 -3.910032 3.419709 0.835978 9 7 0 8.776990 0.626066 -1.724457 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511497 0.243054 12 6 0 -1.408710 0.829655 1.069322 13 6 0 -2.986975 -0.390775 -0.483434 14 6 0 -0.756463 -2.418301 -0.979561 15 6 0 0.511060 -1.322072 0.856880 16 6 0 -3.938721 -0.806478 0.447398 17 6 0 -3.444716 -0.188196 -1.787161 18 6 0 2.681739 -0.902563 1.038561 19 6 0 -5.273684 -1.015074 0.143694 20 6 0 -4.773783 -0.386275 -2.145971 21 6 0 -3.370224 2.384586 1.459890 22 6 0 2.405881 -1.105400 2.371930 23 6 0 -5.667853 -0.797321 -1.168814 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050685 3.614678 -0.193371 26 6 0 5.137211 -0.466863 1.266041 27 6 0 4.110799 -0.365987 -0.916624 28 6 0 6.366092 -0.158238 0.710327 29 6 0 5.335817 -0.057074 -1.483573 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251184 32 1 0 -1.489987 -1.978027 0.997378 33 1 0 -0.365307 1.144771 1.163338 34 1 0 -1.726588 0.376678 2.009524 35 1 0 -0.106980 -1.970779 -1.733041 36 1 0 -1.745219 -2.573820 -1.418873 37 1 0 -0.345587 -3.392027 -0.703853 38 1 0 -1.053000 1.316759 -1.281915 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976943 -1.332622 0.903275 41 1 0 -5.118391 -0.226943 -3.160979 42 1 0 -3.747894 1.890705 2.344893 43 1 0 3.078124 -1.066772 3.217291 44 1 0 -3.176136 4.395596 -0.930131 45 1 0 5.071502 -0.627001 2.338062 46 1 0 3.224038 -0.448724 -1.535632 47 1 0 7.247601 -0.076643 1.337500 48 1 0 5.420541 0.103934 -2.553258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733563 4.687493 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898789 3.404071 6.059634 2.986159 0.000000 6 N 2.573922 5.375229 8.717594 3.126335 4.925416 7 N 5.813824 4.545853 6.340688 2.862056 1.360678 8 N 6.981172 4.533985 5.845263 4.804181 2.197335 9 N 9.353789 12.913643 15.817727 9.604115 11.390687 10 C 3.773225 2.883130 5.668706 1.410219 2.464855 11 C 2.838949 3.134941 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376104 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146436 6.381973 2.804603 5.003223 15 C 1.757752 4.173020 7.834787 2.987049 4.308478 16 C 5.197779 1.358591 3.591780 3.734803 3.306657 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277983 9.964889 4.348368 5.711319 19 C 6.517212 2.341198 2.346713 4.868528 4.337783 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410963 5.742682 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040385 5.786802 23 C 7.468171 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663872 11.126523 5.173580 6.745748 25 C 6.934611 5.036267 6.177828 4.068543 2.088798 26 C 4.693682 8.723344 12.414916 6.499231 7.784001 27 C 4.984017 8.138489 11.099448 4.985696 6.997430 28 C 6.068430 10.011735 13.528688 7.449433 8.867678 29 C 6.297452 9.504873 12.327356 6.167239 8.183344 30 C 6.767659 10.373044 13.498189 7.314678 9.055361 31 C 8.187460 11.765473 14.760713 8.550478 10.322596 32 H 2.794331 2.398284 6.086593 3.301219 4.048359 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145129 2.312433 6.440820 3.352322 2.058437 35 H 4.436618 4.985032 6.922693 2.503935 5.190613 36 H 4.849246 3.959004 5.445892 3.100992 5.126829 37 H 3.967074 4.683191 7.076457 3.830728 5.918899 38 H 5.103056 4.559033 6.342131 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893363 40 H 6.935883 2.579583 2.610140 5.839554 5.010763 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621638 2.970414 5.773146 4.857762 2.131545 43 H 2.446015 6.798453 11.084626 6.070257 6.574978 44 H 7.890651 6.039067 6.605750 4.672942 3.129695 45 H 4.412252 8.657579 12.627971 6.944586 7.904870 46 H 4.920806 7.549136 10.194634 4.130246 6.439202 47 H 6.764689 10.851695 14.511668 8.464713 9.718568 48 H 7.126543 10.010975 12.470224 6.378750 8.587980 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617899 11.106397 13.240875 0.000000 10 C 3.252825 2.980321 4.403400 10.451353 0.000000 11 C 2.487966 4.477069 5.836110 10.051423 1.558688 12 C 3.638407 2.429851 3.608246 10.563859 1.545941 13 C 4.677256 3.326633 4.136747 11.872867 1.529565 14 C 2.975195 5.401512 6.879211 10.035425 2.540403 15 C 1.299802 4.944188 6.483131 8.876042 2.538357 16 C 5.544025 4.128958 4.244111 12.979154 2.567600 17 C 5.483449 3.639567 4.484903 12.248961 2.547305 18 C 1.377245 6.107106 7.885082 6.864623 4.422532 19 C 6.869268 5.017482 4.691067 14.269014 3.859426 20 C 6.818597 4.610974 4.911579 13.595071 3.840419 21 C 6.156638 2.211119 1.323684 12.680191 3.514940 22 C 2.317698 6.442956 7.920008 7.769774 4.745908 23 C 7.395065 5.196102 4.989236 14.525435 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295118 4.068011 26 C 3.741055 8.000913 9.856115 4.835862 6.807455 27 C 2.832078 6.921967 9.040842 4.838399 5.691767 28 C 4.876493 8.934729 10.881921 3.515073 7.930171 29 C 4.216659 7.978921 10.146628 3.516586 6.991814 30 C 5.076007 8.932992 11.023933 2.593315 8.019575 31 C 6.466955 10.102000 12.223042 1.169024 9.344294 32 H 3.324027 4.947268 5.917620 10.936201 2.138395 33 H 3.082474 2.717793 4.224640 9.601562 2.159531 34 H 4.035308 3.308192 3.924879 11.150335 2.202449 35 H 2.743218 5.334689 7.079579 9.255733 2.812045 36 H 4.020806 5.490299 6.759672 11.002251 2.756520 37 H 3.187912 6.412998 7.840669 10.020384 3.494200 38 H 3.837489 2.038652 4.131646 9.864157 1.932866 39 H 5.239733 3.574732 4.856562 11.537977 2.710731 40 H 7.610664 5.824700 5.182789 15.113568 4.721321 41 H 7.551748 5.214319 5.543814 13.995457 4.712516 42 H 6.455830 3.238475 2.154291 13.229952 3.899652 43 H 3.360469 7.262693 8.639067 7.730695 5.753900 44 H 7.313969 2.102193 2.147114 12.558563 4.908946 45 H 4.100026 8.278251 9.964942 5.639581 7.050788 46 H 2.451627 6.291055 8.454837 5.659160 4.960712 47 H 5.843661 9.823526 11.703366 3.494054 8.888625 48 H 4.848785 8.235677 10.466178 3.496466 7.360503 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895198 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841999 4.498230 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442218 5.891750 4.265151 2.218297 19 C 4.457107 4.381534 2.451953 4.861690 5.836621 20 C 4.733453 4.810438 2.440642 4.650645 6.149992 21 C 4.799455 2.533355 3.409695 5.987520 5.400676 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610423 7.042695 5.291550 3.578411 25 C 5.597439 3.470854 4.016448 6.502184 6.177424 26 C 6.158707 6.675982 8.310767 6.601987 4.722294 27 C 5.217392 5.986528 7.111024 5.282631 4.125231 28 C 7.352251 7.845530 9.431808 7.661227 5.971380 29 C 6.580601 7.265824 8.389309 6.553266 5.509647 30 C 7.542989 8.113701 9.476143 7.649038 6.310179 31 C 8.914589 9.449817 10.781091 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731679 1.090970 2.896964 4.205673 3.036678 35 H 2.158979 4.170153 3.514585 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700649 3.758993 3.739540 39 H 3.729557 3.896652 2.129581 3.571763 4.902903 40 H 5.176908 5.056853 3.427819 5.654837 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941360 2.867872 3.712625 6.210329 5.538484 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457734 4.453935 4.810891 7.230937 7.034241 45 H 6.338879 6.762004 8.541411 6.941221 4.845064 46 H 4.566588 5.466479 6.299775 4.475806 3.721169 47 H 8.291782 8.707756 10.400049 8.655471 6.867537 48 H 7.049205 7.764563 8.672672 6.855186 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395765 4.143440 6.899936 4.112569 4.759190 22 C 6.636803 7.236628 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278651 9.145672 25 C 4.554758 4.142135 7.401609 5.146838 4.773818 26 C 9.119104 9.113132 2.504181 10.485558 10.482181 27 C 8.176146 7.607578 2.480498 9.466472 8.969253 28 C 10.328529 10.123749 3.773090 11.685017 11.502489 29 C 9.503016 8.786758 3.757677 10.776236 10.136625 30 C 10.510862 9.986790 4.271324 11.827143 11.355028 31 C 11.859793 11.211329 5.695604 13.160989 12.568344 32 H 2.769712 3.844232 4.308319 3.996551 4.816392 33 H 4.133912 4.468222 3.673096 5.458642 5.721040 34 H 2.955271 4.205456 4.691756 4.242662 5.209188 35 H 4.559842 3.784312 4.074287 5.579457 4.945728 36 H 3.379041 2.952140 5.331982 4.161895 3.806078 37 H 4.573954 4.587231 4.289305 5.536640 5.542849 38 H 3.978196 2.870622 4.925269 5.028318 4.182242 39 H 3.351036 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303286 4.635474 7.130850 3.951818 5.138575 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435135 4.670951 8.140081 5.901539 5.186235 45 H 9.208200 9.472908 2.734155 10.582472 10.821005 46 H 7.440801 6.678580 2.669555 8.680563 8.021319 47 H 11.245387 11.140089 4.649581 12.613025 12.519749 48 H 9.870592 8.903091 4.627660 11.085675 10.214227 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723740 8.821393 0.000000 24 C 7.994653 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221762 8.219322 0.000000 26 C 8.974674 3.015109 11.080936 1.403912 9.264475 27 C 8.317401 3.777309 9.791409 1.403538 8.225305 28 C 10.090770 4.397875 12.196534 2.425970 10.184658 29 C 9.508986 4.954635 11.033032 2.425551 9.245529 30 C 10.342775 5.214096 12.184408 2.807395 10.184120 31 C 11.612958 6.614132 13.458568 4.231687 11.318553 32 H 4.773008 4.222400 4.851909 5.680348 5.927227 33 H 3.264140 3.768746 6.109636 4.733855 3.892603 34 H 2.652420 4.405133 5.197469 5.996656 4.134081 35 H 6.309737 4.890209 5.711276 4.853406 6.498717 36 H 5.959338 5.810170 4.313414 6.357849 6.442330 37 H 6.870187 4.718017 5.939293 5.299418 7.528085 38 H 3.745300 5.584022 5.077302 5.662173 3.233590 39 H 4.630758 7.201549 3.375299 7.383622 4.210782 40 H 4.574105 8.513537 2.162322 10.004163 5.851615 41 H 5.588256 9.380802 2.143820 9.809152 5.276378 42 H 1.081566 6.844437 4.822641 8.335341 3.146581 43 H 7.522069 1.080758 9.787882 2.939630 8.432728 44 H 3.129542 8.504321 5.764722 8.832266 1.080919 45 H 9.005752 2.708421 11.298714 2.163366 9.506309 46 H 7.777216 4.045942 8.906279 2.146337 7.595068 47 H 10.900038 5.056742 13.176113 3.410038 11.046452 48 H 9.928962 5.899843 11.210774 3.409734 9.468689 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069201 7.512441 8.389206 33 H 5.734598 5.161797 6.871301 6.399483 7.168844 34 H 6.955290 6.571832 8.213739 7.890972 8.637568 35 H 6.225576 4.586017 7.152343 5.774819 6.967987 36 H 7.682179 6.278513 8.727078 7.515269 8.662731 37 H 6.519059 5.390877 7.583134 6.633869 7.641642 38 H 6.927633 5.443334 7.822248 6.537971 7.659996 39 H 8.748912 7.038410 9.653254 8.127760 9.384959 40 H 11.153723 10.296064 12.400278 11.631964 12.629326 41 H 11.172889 9.499179 12.119615 10.589288 11.862303 42 H 9.255654 8.802795 10.448094 10.048124 10.819045 43 H 2.899501 4.318191 4.233324 5.311760 5.286022 44 H 9.878178 8.704726 10.699654 9.622157 10.589361 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493081 3.323299 0.000000 34 H 10.012469 2.573919 1.777382 0.000000 35 H 8.201881 3.060710 4.261737 4.705367 0.000000 36 H 9.931960 2.501675 4.732852 4.523239 1.773749 37 H 8.933280 2.490629 4.906050 4.844865 1.770905 38 H 8.844301 4.030105 2.545931 3.488702 3.450562 39 H 10.542760 4.290549 4.498924 4.655665 3.447039 40 H 13.988728 4.534113 6.139671 4.712855 6.466365 41 H 13.013030 5.789952 6.570626 6.213115 5.494927 42 H 12.133747 4.677716 3.659834 2.547631 6.693046 43 H 6.614759 5.160042 4.578958 5.160185 5.955493 44 H 11.640440 6.868876 4.780296 5.185987 7.113024 45 H 4.581576 6.831972 5.837640 6.879632 6.722819 46 H 4.597807 5.565693 4.765193 6.144764 3.667602 47 H 2.672106 8.948541 7.712234 9.010726 8.191815 48 H 2.672910 8.043443 6.955032 8.483799 5.960762 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081214 4.623946 2.399955 0.000000 40 H 4.984017 6.207751 6.003289 4.952618 0.000000 41 H 4.463301 6.231764 4.737225 2.503025 4.298581 42 H 6.173218 6.984111 4.554734 5.285817 4.175735 43 H 6.857831 5.701226 6.556696 8.253485 9.349844 44 H 7.131560 8.289166 3.756420 4.580513 6.634634 45 H 8.023238 6.800255 7.375090 9.220790 11.163541 46 H 5.405847 4.700756 4.634044 6.056389 9.559686 47 H 9.731613 8.533193 8.814924 10.696010 13.291147 48 H 7.733390 6.992158 6.707757 8.142552 11.996414 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419717 7.490144 0.000000 44 H 5.487887 4.162592 9.281936 0.000000 45 H 11.585915 9.171730 2.222611 10.194660 0.000000 46 H 8.502180 8.315001 4.795159 8.049614 4.295394 47 H 13.159660 11.215444 4.679584 11.567080 2.457524 48 H 10.561624 10.547257 6.336933 9.744524 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933554 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3781185945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1300. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1300. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2275 2043. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 -0.000004728 -0.000002143 2 9 -0.000000634 -0.000003273 -0.000002981 3 9 0.000000570 0.000002517 -0.000004222 4 8 0.000000482 0.000002113 0.000000598 5 7 -0.000000417 -0.000001620 0.000003029 6 7 -0.000000079 -0.000000374 -0.000001013 7 7 0.000000000 0.000000387 0.000004542 8 7 -0.000000356 -0.000001648 0.000004914 9 7 0.000000604 0.000003266 0.000004714 10 6 0.000000057 0.000000145 -0.000000637 11 6 -0.000000074 -0.000000491 -0.000002879 12 6 -0.000000461 -0.000001982 0.000001197 13 6 0.000000131 0.000000739 -0.000001606 14 6 0.000000417 0.000001716 -0.000004461 15 6 -0.000000287 -0.000001596 -0.000002010 16 6 -0.000000159 -0.000000956 -0.000002754 17 6 0.000000669 0.000003129 -0.000001431 18 6 -0.000000367 -0.000001878 -0.000000379 19 6 -0.000000025 -0.000000406 -0.000003615 20 6 0.000000808 0.000003740 -0.000002294 21 6 -0.000000584 -0.000002805 0.000003313 22 6 -0.000000883 -0.000004276 -0.000000883 23 6 0.000000441 0.000001953 -0.000003393 24 6 -0.000000169 -0.000000808 0.000000713 25 6 -0.000000040 0.000000296 0.000005550 26 6 -0.000000518 -0.000002221 0.000001322 27 6 0.000000320 0.000001702 0.000001133 28 6 -0.000000319 -0.000001208 0.000002465 29 6 0.000000475 0.000002747 0.000002114 30 6 0.000000195 0.000001311 0.000002789 31 6 0.000000637 0.000002444 0.000003743 32 1 -0.000000357 -0.000001887 -0.000003920 33 1 -0.000000488 -0.000002164 0.000002161 34 1 -0.000000778 -0.000003725 0.000000253 35 1 0.000000688 0.000003100 -0.000003382 36 1 0.000000585 0.000002498 -0.000005105 37 1 0.000000331 0.000001224 -0.000006060 38 1 0.000000458 0.000002269 0.000002217 39 1 0.000000948 0.000004489 -0.000000571 40 1 -0.000000328 -0.000001809 -0.000004466 41 1 0.000001195 0.000005582 -0.000002143 42 1 -0.000000946 -0.000004355 0.000002221 43 1 -0.000001211 -0.000005803 -0.000000553 44 1 0.000000246 0.000001596 0.000006972 45 1 -0.000000886 -0.000004177 0.000001017 46 1 0.000000588 0.000002821 0.000000635 47 1 -0.000000486 -0.000002310 0.000002847 48 1 0.000000971 0.000004718 0.000002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000023 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -3.64D-12 DEPred=-1.06D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00262 0.00281 0.00485 0.00512 Eigenvalues --- 0.00702 0.00995 0.01313 0.01509 0.01562 Eigenvalues --- 0.01583 0.01802 0.01884 0.02030 0.02041 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02243 0.02258 0.02267 0.02275 0.02378 Eigenvalues --- 0.02406 0.02460 0.03112 0.03901 0.03952 Eigenvalues --- 0.04840 0.04925 0.05377 0.05520 0.05635 Eigenvalues --- 0.05683 0.05889 0.06281 0.06317 0.06504 Eigenvalues --- 0.07189 0.08251 0.08322 0.09414 0.12094 Eigenvalues --- 0.14556 0.15689 0.15911 0.15959 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16022 0.16063 0.16193 0.16393 0.17161 Eigenvalues --- 0.17622 0.19153 0.20128 0.21096 0.22016 Eigenvalues --- 0.22447 0.22867 0.23430 0.23844 0.24119 Eigenvalues --- 0.24224 0.24513 0.24747 0.24947 0.24974 Eigenvalues --- 0.25111 0.25681 0.26035 0.26682 0.26993 Eigenvalues --- 0.27776 0.28531 0.29801 0.31135 0.31996 Eigenvalues --- 0.32807 0.33178 0.33626 0.34165 0.34393 Eigenvalues --- 0.34436 0.34528 0.34597 0.34908 0.35333 Eigenvalues --- 0.35374 0.35387 0.35422 0.35516 0.35593 Eigenvalues --- 0.35683 0.35857 0.35951 0.36334 0.36626 Eigenvalues --- 0.37404 0.41285 0.41539 0.41955 0.42280 Eigenvalues --- 0.43123 0.43286 0.44932 0.45357 0.46188 Eigenvalues --- 0.46321 0.46749 0.47044 0.47355 0.47448 Eigenvalues --- 0.47942 0.48806 0.50204 0.51019 0.51486 Eigenvalues --- 0.52361 0.53029 0.54471 0.55409 0.59706 Eigenvalues --- 0.63196 0.64013 1.22330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.07434645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05268507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 -0.00000 0.00000 -0.00000 -0.00000 1.89478 A25 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A26 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A27 2.14236 -0.00000 0.00000 -0.00000 -0.00000 2.14236 A28 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 -0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A38 2.18474 -0.00000 0.00000 0.00000 0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A40 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A41 2.16079 0.00000 0.00000 0.00000 0.00000 2.16079 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 -0.00000 0.00000 -0.00000 -0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 0.00000 0.00000 0.00000 0.00000 2.20277 A48 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 -0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 -0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A53 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21476 -0.00000 0.00000 -0.00000 -0.00000 2.21476 A57 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A58 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 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2.08813 A78 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A79 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A80 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D2 -3.12624 0.00000 0.00000 -0.00000 -0.00000 -3.12624 D3 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 -0.00000 0.00000 0.00000 0.00000 -2.86515 D6 -0.79004 0.00000 0.00000 0.00000 0.00000 -0.79004 D7 1.33508 0.00000 0.00000 0.00000 0.00000 1.33508 D8 3.00412 0.00000 0.00000 0.00000 0.00000 3.00412 D9 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D10 -1.03544 0.00000 0.00000 -0.00000 -0.00000 -1.03544 D11 1.04760 0.00000 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-0.00027 D121 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 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=-7.731531D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474089 2.591840 2 9 0 -3.556554 -1.010149 1.735123 3 9 0 -6.955985 -0.992605 -1.492283 4 8 0 -0.810347 0.375868 -1.215155 5 7 0 -2.234204 1.998536 0.848027 6 7 0 1.595319 -1.030814 0.201874 7 7 0 -2.016906 2.782175 -0.242907 8 7 0 -3.910028 3.419715 0.835972 9 7 0 8.776987 0.626069 -1.724460 10 6 0 -1.520686 -0.153897 -0.118120 11 6 0 -0.845424 -1.511497 0.243058 12 6 0 -1.408712 0.829656 1.069323 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756464 -2.418303 -0.979557 15 6 0 0.511060 -1.322072 0.856883 16 6 0 -3.938721 -0.806482 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273683 -1.015079 0.143693 20 6 0 -4.773783 -0.386277 -2.145972 21 6 0 -3.370224 2.384591 1.459886 22 6 0 2.405882 -1.105398 2.371932 23 6 0 -5.667853 -0.797325 -1.168815 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050680 3.614682 -0.193375 26 6 0 5.137213 -0.466873 1.266040 27 6 0 4.110795 -0.365976 -0.916622 28 6 0 6.366093 -0.158247 0.710325 29 6 0 5.335813 -0.057063 -1.483572 30 6 0 6.476998 0.049795 -0.674105 31 6 0 7.740046 0.366490 -1.251186 32 1 0 -1.489987 -1.978026 0.997381 33 1 0 -0.365309 1.144770 1.163341 34 1 0 -1.726593 0.376679 2.009524 35 1 0 -0.106980 -1.970782 -1.733037 36 1 0 -1.745220 -2.573822 -1.418868 37 1 0 -0.345588 -3.392028 -0.703848 38 1 0 -1.052998 1.316757 -1.281913 39 1 0 -2.721945 0.128307 -2.531707 40 1 0 -5.976942 -1.332628 0.903273 41 1 0 -5.118390 -0.226945 -3.160980 42 1 0 -3.747896 1.890711 2.344889 43 1 0 3.078124 -1.066768 3.217292 44 1 0 -3.176127 4.395599 -0.930136 45 1 0 5.071506 -0.627021 2.338059 46 1 0 3.224033 -0.448705 -1.535628 47 1 0 7.247604 -0.076661 1.337496 48 1 0 5.420535 0.103955 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733565 4.687494 0.000000 4 O 4.510699 4.262257 6.302252 0.000000 5 N 4.898791 3.404077 6.059636 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126333 4.925416 7 N 5.813823 4.545860 6.340694 2.862056 1.360678 8 N 6.981174 4.533996 5.845271 4.804181 2.197335 9 N 9.353789 12.913642 15.817725 9.604112 11.390684 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504288 2.905408 6.376103 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836948 14 C 3.989004 4.146431 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987048 4.308479 16 C 5.197780 1.358591 3.591780 3.734803 3.306661 17 C 6.197943 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277983 9.964889 4.348366 5.711319 19 C 6.517213 2.341198 2.346713 4.868529 4.337787 20 C 7.357227 4.115065 2.357318 4.141993 4.593564 21 C 5.756461 3.410973 5.742685 4.212337 1.346830 22 C 1.711814 5.997102 10.128644 5.040384 5.786803 23 C 7.468173 3.596629 1.342404 4.997388 4.865639 24 C 3.978107 7.663872 11.126523 5.173578 6.745748 25 C 6.934611 5.036276 6.177836 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499231 7.784007 27 C 4.984017 8.138486 11.099444 4.985689 6.997422 28 C 6.068430 10.011736 13.528688 7.449433 8.867682 29 C 6.297452 9.504870 12.327352 6.167233 8.183336 30 C 6.767659 10.373043 13.498187 7.314674 9.055359 31 C 8.187461 11.765473 14.760711 8.550475 10.322593 32 H 2.794332 2.398280 6.086593 3.301219 4.048360 33 H 3.184369 3.892898 7.420089 2.538999 2.078728 34 H 3.145133 2.312433 6.440818 3.352323 2.058438 35 H 4.436618 4.985029 6.922691 2.503936 5.190613 36 H 4.849246 3.958998 5.445890 3.100993 5.126830 37 H 3.967073 4.683186 7.076455 3.830728 5.918900 38 H 5.103054 4.559035 6.342134 0.973966 2.529173 39 H 6.392518 4.494274 4.501548 2.334267 3.893361 40 H 6.935884 2.579583 2.610140 5.839555 5.010768 41 H 8.311070 5.198516 2.597602 4.765381 5.416958 42 H 5.621644 2.970424 5.773148 4.857763 2.131545 43 H 2.446015 6.798455 11.084627 6.070256 6.574978 44 H 7.890651 6.039077 6.605761 4.672942 3.129695 45 H 4.412252 8.657583 12.627973 6.944589 7.904881 46 H 4.920806 7.549132 10.194629 4.130235 6.439189 47 H 6.764689 10.851697 14.511669 8.464714 9.718575 48 H 7.126543 10.010971 12.470218 6.378741 8.587968 6 7 8 9 10 6 N 0.000000 7 N 5.271137 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617899 11.106391 13.240870 0.000000 10 C 3.252825 2.980322 4.403402 10.451352 0.000000 11 C 2.487966 4.477069 5.836112 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677255 3.326637 4.136751 11.872866 1.529565 14 C 2.975196 5.401512 6.879213 10.035426 2.540403 15 C 1.299802 4.944188 6.483132 8.876043 2.538357 16 C 5.544025 4.128964 4.244120 12.979153 2.567600 17 C 5.483449 3.639570 4.484905 12.248959 2.547305 18 C 1.377245 6.107104 7.885082 6.864623 4.422532 19 C 6.869267 5.017489 4.691077 14.269012 3.859426 20 C 6.818597 4.610977 4.911582 13.595068 3.840419 21 C 6.156639 2.211119 1.323684 12.680189 3.514941 22 C 2.317698 6.442954 7.920008 7.769774 4.745909 23 C 7.395064 5.196108 4.989243 14.525433 4.326309 24 C 2.450660 6.917623 8.860093 5.400709 5.556622 25 C 6.581957 1.328235 1.355009 12.295110 4.068012 26 C 3.741054 8.000915 9.856119 4.835863 6.807457 27 C 2.832078 6.921955 9.040832 4.838399 5.691763 28 C 4.876492 8.934730 10.881924 3.515073 7.930172 29 C 4.216659 7.978909 10.146617 3.516586 6.991811 30 C 5.076007 8.932986 11.023929 2.593316 8.019574 31 C 6.466956 10.101994 12.223037 1.169024 9.344293 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082474 2.717794 4.224640 9.601564 2.159531 34 H 4.035311 3.308193 3.924880 11.150338 2.202448 35 H 2.743218 5.334689 7.079580 9.255733 2.812045 36 H 4.020806 5.490301 6.759674 11.002251 2.756520 37 H 3.187912 6.412999 7.840672 10.020386 3.494200 38 H 3.837486 2.038652 4.131645 9.864152 1.932866 39 H 5.239733 3.574731 4.856560 11.537975 2.710732 40 H 7.610663 5.824707 5.182801 15.113567 4.721320 41 H 7.551747 5.214322 5.543816 13.995454 4.712516 42 H 6.455832 3.238475 2.154291 13.229952 3.899653 43 H 3.360469 7.262691 8.639068 7.730695 5.753901 44 H 7.313966 2.102193 2.147114 12.558553 4.908947 45 H 4.100026 8.278260 9.964953 5.639582 7.050792 46 H 2.451627 6.291037 8.454820 5.659161 4.960706 47 H 5.843661 9.823531 11.703372 3.494054 8.888628 48 H 4.848785 8.235661 10.466162 3.496467 7.360498 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841996 4.498229 17 C 3.553763 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861687 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799457 2.533356 3.409698 5.987521 5.400678 22 C 3.907430 4.471280 6.143835 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175435 6.523632 24 C 4.929046 5.610424 7.042694 5.291550 3.578411 25 C 5.597440 3.470855 4.016453 6.502185 6.177424 26 C 6.158707 6.675988 8.310769 6.601985 4.722294 27 C 5.217392 5.986524 7.111020 5.282634 4.125231 28 C 7.352251 7.845535 9.431809 7.661225 5.971380 29 C 6.580601 7.265821 8.389305 6.553268 5.509647 30 C 7.542989 8.113701 9.476141 7.649038 6.310179 31 C 8.914589 9.449818 10.781089 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036681 35 H 2.158979 4.170154 3.514583 1.090796 2.740526 36 H 2.167987 4.229420 2.680052 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700651 3.758993 3.739538 39 H 3.729559 3.896651 2.129581 3.571765 4.902904 40 H 5.176907 5.056854 3.427819 5.654833 6.488177 41 H 5.612111 5.724821 3.426226 5.346687 7.002374 42 H 4.941362 2.867872 3.712627 6.210331 5.538488 43 H 4.943489 5.323711 7.137070 5.843309 3.496646 44 H 6.457735 4.453936 4.810896 7.230939 7.034241 45 H 6.338879 6.762013 8.541414 6.941218 4.845064 46 H 4.566588 5.466470 6.299769 4.475811 3.721169 47 H 8.291782 8.707763 10.400052 8.655468 6.867537 48 H 7.049205 7.764556 8.672667 6.855190 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395772 4.143440 6.899938 4.112576 4.759191 22 C 6.636804 7.236629 1.376632 7.996807 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777288 1.464054 9.278651 9.145671 25 C 4.554766 4.142137 7.401607 5.146848 4.773823 26 C 9.119105 9.113133 2.504181 10.485559 10.482182 27 C 8.176143 7.607574 2.480498 9.466469 8.969249 28 C 10.328530 10.123749 3.773090 11.685017 11.502489 29 C 9.503013 8.786754 3.757677 10.776233 10.136621 30 C 10.510861 9.986789 4.271324 11.827141 11.355026 31 C 11.859792 11.211327 5.695605 13.160987 12.568342 32 H 2.769711 3.844233 4.308319 3.996550 4.816394 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691761 4.242660 5.209186 35 H 4.559839 3.784312 4.074287 5.579454 4.945727 36 H 3.379037 2.952141 5.331982 4.161891 3.806078 37 H 4.573951 4.587232 4.289305 5.536636 5.542849 38 H 3.978198 2.870623 4.925266 5.028320 4.182244 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303292 4.635473 7.130853 3.951823 5.138575 43 H 7.548257 8.268246 2.220575 8.899572 9.533106 44 H 5.435144 4.670955 8.140078 5.901550 5.186241 45 H 9.208203 9.472911 2.734155 10.582475 10.821007 46 H 7.440795 6.678573 2.669555 8.680557 8.021313 47 H 11.245390 11.140091 4.649581 12.613027 12.519751 48 H 9.870587 8.903085 4.627660 11.085670 10.214221 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723744 8.821394 0.000000 24 C 7.994654 2.533732 9.796692 0.000000 25 C 2.085307 7.657285 5.221770 8.219319 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264478 27 C 8.317394 3.777309 9.791405 1.403538 8.225293 28 C 10.090774 4.397875 12.196534 2.425970 10.184659 29 C 9.508979 4.954635 11.033029 2.425551 9.245516 30 C 10.342774 5.214096 12.184407 2.807395 10.184113 31 C 11.612956 6.614132 13.458567 4.231687 11.318546 32 H 4.773011 4.222400 4.851910 5.680349 5.927229 33 H 3.264140 3.768746 6.109637 4.733856 3.892603 34 H 2.652420 4.405138 5.197467 5.996660 4.134082 35 H 6.309738 4.890208 5.711274 4.853406 6.498718 36 H 5.959339 5.810170 4.313412 6.357849 6.442332 37 H 6.870189 4.718017 5.939292 5.299418 7.528087 38 H 3.745299 5.584019 5.077305 5.662169 3.233590 39 H 4.630756 7.201549 3.375299 7.383621 4.210781 40 H 4.574114 8.513538 2.162322 10.004162 5.851626 41 H 5.588256 9.380803 2.143820 9.809151 5.276381 42 H 1.081566 6.844441 4.822644 8.335343 3.146581 43 H 7.522071 1.080758 9.787883 2.939630 8.432726 44 H 3.129542 8.504319 5.764731 8.832261 1.080919 45 H 9.005765 2.708421 11.298717 2.163366 9.506319 46 H 7.777203 4.045942 8.906274 2.146337 7.595049 47 H 10.900046 5.056742 13.176114 3.410039 11.046458 48 H 9.928950 5.899843 11.210768 3.409734 9.468670 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451657 2.452293 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161793 6.871306 6.399479 7.168845 34 H 6.955299 6.571832 8.213747 7.890972 8.637571 35 H 6.225574 4.586019 7.152341 5.774821 6.967987 36 H 7.682177 6.278515 8.727076 7.515270 8.662731 37 H 6.519056 5.390882 7.583131 6.633873 7.641643 38 H 6.927634 5.443325 7.822248 6.537962 7.659991 39 H 8.748913 7.038406 9.653255 8.127756 9.384957 40 H 11.153725 10.296061 12.400279 11.631961 12.629325 41 H 11.172890 9.499176 12.119615 10.589283 11.862300 42 H 9.255662 8.802790 10.448100 10.048119 10.819046 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878180 8.704712 10.699654 9.622141 10.589353 45 H 1.085905 3.403536 2.131952 3.872928 3.392141 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323297 0.000000 34 H 10.012472 2.573918 1.777382 0.000000 35 H 8.201881 3.060710 4.261738 4.705368 0.000000 36 H 9.931960 2.501675 4.732852 4.523238 1.773749 37 H 8.933281 2.490629 4.906050 4.844866 1.770905 38 H 8.844296 4.030105 2.545931 3.488702 3.450562 39 H 10.542757 4.290551 4.498924 4.655663 3.447041 40 H 13.988727 4.534111 6.139672 4.712854 6.466361 41 H 13.013027 5.789954 6.570627 6.213112 5.494927 42 H 12.133747 4.677720 3.659833 2.547632 6.693047 43 H 6.614759 5.160043 4.578957 5.160189 5.955493 44 H 11.640431 6.868879 4.780296 5.185988 7.113025 45 H 4.581577 6.831971 5.837650 6.879644 6.722815 46 H 4.597807 5.565694 4.765183 6.144759 3.667607 47 H 2.672106 8.948540 7.712241 9.010736 8.191812 48 H 2.672910 8.043444 6.955026 8.483796 5.960765 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954054 4.796588 0.000000 39 H 3.081218 4.623949 2.399956 0.000000 40 H 4.984013 6.207747 6.003292 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503026 4.298581 42 H 6.173220 6.984113 4.554733 5.285815 4.175742 43 H 6.857831 5.701226 6.556693 8.253485 9.349845 44 H 7.131563 8.289168 3.756420 4.580513 6.634647 45 H 8.023234 6.800248 7.375095 9.220793 11.163544 46 H 5.405851 4.700766 4.634028 6.056382 9.559681 47 H 9.731610 8.533189 8.814926 10.696012 13.291149 48 H 7.733393 6.992165 6.707744 8.142545 11.996410 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419718 7.490148 0.000000 44 H 5.487892 4.162592 9.281933 0.000000 45 H 11.585917 9.171743 2.222611 10.194668 0.000000 46 H 8.502174 8.314991 4.795159 8.049593 4.295394 47 H 13.159662 11.215454 4.679584 11.567084 2.457524 48 H 10.561618 10.547249 6.336932 9.744502 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933550 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778551158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1624 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 Conv=0.81D-09 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 -0.000004715 -0.000002173 2 9 -0.000000674 -0.000003244 -0.000002988 3 9 0.000000550 0.000002509 -0.000004230 4 8 0.000000394 0.000002175 0.000000567 5 7 -0.000000446 -0.000001622 0.000002945 6 7 -0.000000020 -0.000000367 -0.000001071 7 7 0.000000100 0.000000328 0.000004424 8 7 -0.000000431 -0.000001656 0.000004967 9 7 0.000000638 0.000003281 0.000004692 10 6 0.000000036 0.000000117 -0.000000586 11 6 -0.000000104 -0.000000501 -0.000002825 12 6 -0.000000413 -0.000002038 0.000001201 13 6 0.000000166 0.000000800 -0.000001668 14 6 0.000000411 0.000001720 -0.000004454 15 6 -0.000000331 -0.000001581 -0.000001924 16 6 -0.000000144 -0.000000922 -0.000002683 17 6 0.000000723 0.000003131 -0.000001382 18 6 -0.000000403 -0.000001857 -0.000000418 19 6 -0.000000030 -0.000000421 -0.000003608 20 6 0.000000811 0.000003755 -0.000002311 21 6 -0.000000624 -0.000002732 0.000003262 22 6 -0.000000908 -0.000004306 -0.000000850 23 6 0.000000472 0.000001960 -0.000003367 24 6 -0.000000185 -0.000000792 0.000000664 25 6 -0.000000011 0.000000197 0.000005705 26 6 -0.000000454 -0.000002229 0.000001325 27 6 0.000000365 0.000001717 0.000001133 28 6 -0.000000251 -0.000001187 0.000002294 29 6 0.000000603 0.000002779 0.000002181 30 6 0.000000252 0.000001324 0.000002776 31 6 0.000000358 0.000002364 0.000003884 32 1 -0.000000329 -0.000001886 -0.000003941 33 1 -0.000000470 -0.000002150 0.000002157 34 1 -0.000000786 -0.000003712 0.000000235 35 1 0.000000696 0.000003101 -0.000003400 36 1 0.000000586 0.000002492 -0.000005109 37 1 0.000000331 0.000001232 -0.000006057 38 1 0.000000452 0.000002266 0.000002207 39 1 0.000000952 0.000004495 -0.000000591 40 1 -0.000000328 -0.000001809 -0.000004472 41 1 0.000001198 0.000005583 -0.000002144 42 1 -0.000000942 -0.000004383 0.000002199 43 1 -0.000001208 -0.000005810 -0.000000532 44 1 0.000000253 0.000001564 0.000006988 45 1 -0.000000886 -0.000004167 0.000001019 46 1 0.000000586 0.000002808 0.000000635 47 1 -0.000000539 -0.000002308 0.000002835 48 1 0.000000952 0.000004698 0.000002490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00262 0.00280 0.00484 0.00512 Eigenvalues --- 0.00699 0.00993 0.01312 0.01511 0.01561 Eigenvalues --- 0.01582 0.01802 0.01884 0.02030 0.02041 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02267 0.02275 0.02378 Eigenvalues --- 0.02405 0.02460 0.03114 0.03903 0.03952 Eigenvalues --- 0.04850 0.04927 0.05377 0.05522 0.05635 Eigenvalues --- 0.05683 0.05891 0.06313 0.06333 0.06517 Eigenvalues --- 0.07189 0.08268 0.08323 0.09415 0.12103 Eigenvalues --- 0.14546 0.15690 0.15908 0.15961 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16022 0.16064 0.16188 0.16404 0.17159 Eigenvalues --- 0.17670 0.19133 0.20075 0.21120 0.22019 Eigenvalues --- 0.22441 0.22880 0.23431 0.23847 0.24120 Eigenvalues --- 0.24238 0.24512 0.24753 0.24949 0.24975 Eigenvalues --- 0.25107 0.25688 0.26045 0.26708 0.26996 Eigenvalues --- 0.27777 0.28482 0.29795 0.31161 0.32010 Eigenvalues --- 0.32843 0.33216 0.33615 0.34165 0.34391 Eigenvalues --- 0.34440 0.34524 0.34594 0.34908 0.35337 Eigenvalues --- 0.35374 0.35387 0.35425 0.35514 0.35590 Eigenvalues --- 0.35682 0.35853 0.35949 0.36353 0.36620 Eigenvalues --- 0.37422 0.41289 0.41533 0.41941 0.42281 Eigenvalues --- 0.43113 0.43287 0.44948 0.45370 0.46213 Eigenvalues --- 0.46331 0.46748 0.47049 0.47361 0.47454 Eigenvalues --- 0.47948 0.48811 0.50240 0.51059 0.51415 Eigenvalues --- 0.52378 0.53025 0.54470 0.55398 0.59696 Eigenvalues --- 0.63245 0.63950 1.22346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.84120398D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04839159D-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 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 -0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 -0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 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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 0.000004 0.000004 YES Predicted change in Energy=-5.774749D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591838 2 9 0 -3.556553 -1.010145 1.735125 3 9 0 -6.955986 -0.992602 -1.492281 4 8 0 -0.810349 0.375869 -1.215157 5 7 0 -2.234205 1.998535 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016911 2.782174 -0.242907 8 7 0 -3.910033 3.419710 0.835976 9 7 0 8.776990 0.626065 -1.724457 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243055 12 6 0 -1.408711 0.829656 1.069322 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756462 -2.418301 -0.979560 15 6 0 0.511061 -1.322071 0.856881 16 6 0 -3.938721 -0.806479 0.447399 17 6 0 -3.444717 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015076 0.143695 20 6 0 -4.773784 -0.386276 -2.145971 21 6 0 -3.370225 2.384587 1.459888 22 6 0 2.405881 -1.105398 2.371931 23 6 0 -5.667854 -0.797323 -1.168813 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050686 3.614679 -0.193373 26 6 0 5.137212 -0.466869 1.266041 27 6 0 4.110798 -0.365981 -0.916623 28 6 0 6.366093 -0.158244 0.710327 29 6 0 5.335816 -0.057069 -1.483572 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740049 0.366487 -1.251184 32 1 0 -1.489986 -1.978027 0.997378 33 1 0 -0.365308 1.144772 1.163338 34 1 0 -1.726589 0.376679 2.009524 35 1 0 -0.106979 -1.970779 -1.733040 36 1 0 -1.745218 -2.573820 -1.418872 37 1 0 -0.345586 -3.392026 -0.703852 38 1 0 -1.053001 1.316759 -1.281915 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332623 0.903276 41 1 0 -5.118392 -0.226945 -3.160979 42 1 0 -3.747895 1.890706 2.344892 43 1 0 3.078124 -1.066769 3.217292 44 1 0 -3.176136 4.395596 -0.930133 45 1 0 5.071504 -0.627012 2.338061 46 1 0 3.224036 -0.448713 -1.535630 47 1 0 7.247603 -0.076654 1.337499 48 1 0 5.420540 0.103944 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733563 4.687493 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898789 3.404071 6.059634 2.986159 0.000000 6 N 2.573922 5.375229 8.717594 3.126335 4.925417 7 N 5.813823 4.545854 6.340689 2.862056 1.360678 8 N 6.981172 4.533986 5.845264 4.804181 2.197335 9 N 9.353789 12.913643 15.817728 9.604116 11.390688 10 C 3.773224 2.883130 5.668706 1.410219 2.464855 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146435 6.381974 2.804603 5.003223 15 C 1.757752 4.173019 7.834787 2.987050 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306657 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277982 9.964889 4.348369 5.711320 19 C 6.517212 2.341198 2.346713 4.868528 4.337783 20 C 7.357226 4.115065 2.357318 4.141992 4.593562 21 C 5.756458 3.410965 5.742681 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040386 5.786803 23 C 7.468171 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663872 11.126524 5.173581 6.745749 25 C 6.934610 5.036269 6.177829 4.068543 2.088798 26 C 4.693682 8.723345 12.414917 6.499233 7.784006 27 C 4.984017 8.138488 11.099447 4.985694 6.997427 28 C 6.068430 10.011736 13.528689 7.449435 8.867682 29 C 6.297452 9.504872 12.327355 6.167238 8.183342 30 C 6.767659 10.373044 13.498189 7.314678 9.055362 31 C 8.187460 11.765473 14.760714 8.550479 10.322597 32 H 2.794331 2.398283 6.086593 3.301219 4.048359 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145129 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985032 6.922694 2.503935 5.190613 36 H 4.849246 3.959004 5.445892 3.100992 5.126830 37 H 3.967074 4.683191 7.076457 3.830728 5.918899 38 H 5.103055 4.559033 6.342132 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893362 40 H 6.935882 2.579583 2.610140 5.839554 5.010764 41 H 8.311069 5.198516 2.597602 4.765379 5.416958 42 H 5.621639 2.970415 5.773145 4.857762 2.131545 43 H 2.446015 6.798453 11.084626 6.070258 6.574978 44 H 7.890651 6.039069 6.605752 4.672942 3.129695 45 H 4.412252 8.657580 12.627972 6.944590 7.904877 46 H 4.920806 7.549135 10.194633 4.130243 6.439197 47 H 6.764689 10.851696 14.511670 8.464716 9.718574 48 H 7.126543 10.010974 12.470223 6.378748 8.587976 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270320 0.000000 9 N 7.617899 11.106399 13.240876 0.000000 10 C 3.252826 2.980321 4.403400 10.451354 0.000000 11 C 2.487966 4.477069 5.836110 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326634 4.136748 11.872868 1.529565 14 C 2.975195 5.401512 6.879211 10.035425 2.540403 15 C 1.299802 4.944188 6.483131 8.876042 2.538357 16 C 5.544025 4.128959 4.244112 12.979154 2.567600 17 C 5.483450 3.639567 4.484903 12.248962 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017483 4.691068 14.269014 3.859426 20 C 6.818598 4.610974 4.911579 13.595072 3.840419 21 C 6.156638 2.211119 1.323684 12.680193 3.514940 22 C 2.317698 6.442956 7.920008 7.769774 4.745909 23 C 7.395065 5.196103 4.989237 14.525436 4.326309 24 C 2.450660 6.917627 8.860096 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295119 4.068011 26 C 3.741054 8.000917 9.856119 4.835863 6.807457 27 C 2.832078 6.921964 9.040839 4.838399 5.691766 28 C 4.876493 8.934734 10.881925 3.515073 7.930172 29 C 4.216659 7.978918 10.146625 3.516586 6.991813 30 C 5.076007 8.932993 11.023934 2.593316 8.019576 31 C 6.466955 10.102001 12.223044 1.169024 9.344295 32 H 3.324027 4.947269 5.917621 10.936201 2.138396 33 H 3.082474 2.717793 4.224640 9.601564 2.159531 34 H 4.035309 3.308192 3.924879 11.150336 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490299 6.759672 11.002250 2.756520 37 H 3.187911 6.412998 7.840670 10.020383 3.494200 38 H 3.837489 2.038652 4.131646 9.864158 1.932866 39 H 5.239733 3.574731 4.856561 11.537978 2.710731 40 H 7.610664 5.824701 5.182791 15.113569 4.721320 41 H 7.551748 5.214319 5.543814 13.995458 4.712516 42 H 6.455830 3.238475 2.154291 13.229953 3.899652 43 H 3.360469 7.262693 8.639067 7.730695 5.753901 44 H 7.313969 2.102193 2.147114 12.558564 4.908946 45 H 4.100026 8.278259 9.964950 5.639581 7.050790 46 H 2.451627 6.291049 8.454830 5.659160 4.960710 47 H 5.843661 9.823533 11.703372 3.494054 8.888627 48 H 4.848785 8.235672 10.466173 3.496467 7.360502 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841999 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861690 5.836621 20 C 4.733453 4.810438 2.440642 4.650646 6.149993 21 C 4.799455 2.533355 3.409695 5.987520 5.400676 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597439 3.470854 4.016449 6.502184 6.177424 26 C 6.158707 6.675985 8.310769 6.601985 4.722294 27 C 5.217392 5.986526 7.111023 5.282632 4.125231 28 C 7.352251 7.845534 9.431809 7.661225 5.971380 29 C 6.580601 7.265823 8.389308 6.553266 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914589 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731679 1.090970 2.896964 4.205673 3.036678 35 H 2.158979 4.170153 3.514585 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700649 3.758993 3.739540 39 H 3.729557 3.896652 2.129581 3.571763 4.902903 40 H 5.176908 5.056853 3.427819 5.654837 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941360 2.867872 3.712625 6.210329 5.538485 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457734 4.453935 4.810892 7.230937 7.034241 45 H 6.338879 6.762009 8.541413 6.941219 4.845064 46 H 4.566588 5.466475 6.299773 4.475808 3.721169 47 H 8.291782 8.707760 10.400051 8.655469 6.867537 48 H 7.049205 7.764560 8.672671 6.855187 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395765 4.143439 6.899937 4.112569 4.759189 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554759 4.142135 7.401609 5.146840 4.773819 26 C 9.119105 9.113133 2.504181 10.485559 10.482183 27 C 8.176145 7.607578 2.480498 9.466472 8.969253 28 C 10.328530 10.123751 3.773090 11.685017 11.502491 29 C 9.503015 8.786758 3.757677 10.776236 10.136624 30 C 10.510862 9.986791 4.271324 11.827143 11.355029 31 C 11.859793 11.211330 5.695604 13.160989 12.568345 32 H 2.769712 3.844232 4.308319 3.996550 4.816392 33 H 4.133912 4.468222 3.673097 5.458642 5.721039 34 H 2.955271 4.205456 4.691757 4.242662 5.209187 35 H 4.559842 3.784313 4.074286 5.579457 4.945728 36 H 3.379041 2.952140 5.331982 4.161895 3.806078 37 H 4.573954 4.587232 4.289304 5.536640 5.542849 38 H 3.978196 2.870622 4.925269 5.028318 4.182242 39 H 3.351036 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303286 4.635473 7.130851 3.951818 5.138574 43 H 7.548256 8.268245 2.220575 8.899570 9.533106 44 H 5.435137 4.670951 8.140082 5.901540 5.186236 45 H 9.208201 9.472910 2.734155 10.582473 10.821007 46 H 7.440799 6.678578 2.669555 8.680561 8.021318 47 H 11.245389 11.140092 4.649581 12.613026 12.519751 48 H 9.870591 8.903090 4.627660 11.085674 10.214227 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723740 8.821393 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221763 8.219323 0.000000 26 C 8.974679 3.015109 11.080937 1.403912 9.264480 27 C 8.317399 3.777309 9.791408 1.403538 8.225302 28 C 10.090774 4.397875 12.196535 2.425970 10.184662 29 C 9.508985 4.954635 11.033032 2.425551 9.245526 30 C 10.342776 5.214096 12.184409 2.807395 10.184121 31 C 11.612959 6.614132 13.458569 4.231687 11.318554 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768747 6.109636 4.733856 3.892603 34 H 2.652420 4.405134 5.197468 5.996657 4.134081 35 H 6.309737 4.890208 5.711276 4.853406 6.498717 36 H 5.959338 5.810170 4.313414 6.357848 6.442330 37 H 6.870187 4.718017 5.939294 5.299417 7.528086 38 H 3.745300 5.584022 5.077302 5.662174 3.233590 39 H 4.630757 7.201549 3.375299 7.383623 4.210781 40 H 4.574106 8.513537 2.162322 10.004163 5.851616 41 H 5.588255 9.380802 2.143820 9.809152 5.276378 42 H 1.081566 6.844438 4.822641 8.335342 3.146581 43 H 7.522069 1.080758 9.787882 2.939630 8.432727 44 H 3.129542 8.504321 5.764723 8.832267 1.080919 45 H 9.005760 2.708421 11.298716 2.163366 9.506317 46 H 7.777210 4.045942 8.906278 2.146337 7.595061 47 H 10.900044 5.056742 13.176114 3.410038 11.046459 48 H 9.928958 5.899843 11.210773 3.409734 9.468684 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734602 5.161795 6.871305 6.399482 7.168846 34 H 6.955294 6.571831 8.213742 7.890971 8.637569 35 H 6.225574 4.586017 7.152341 5.774819 6.967987 36 H 7.682177 6.278513 8.727076 7.515269 8.662730 37 H 6.519056 5.390879 7.583131 6.633870 7.641641 38 H 6.927636 5.443332 7.822251 6.537970 7.659997 39 H 8.748914 7.038409 9.653256 8.127760 9.384960 40 H 11.153724 10.296064 12.400279 11.631964 12.629326 41 H 11.172890 9.499179 12.119617 10.589288 11.862304 42 H 9.255658 8.802793 10.448098 10.048122 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878183 8.704723 10.699659 9.622154 10.589362 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323299 0.000000 34 H 10.012470 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523240 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844302 4.030105 2.545931 3.488702 3.450562 39 H 10.542761 4.290549 4.498923 4.655665 3.447039 40 H 13.988728 4.534112 6.139671 4.712855 6.466365 41 H 13.013031 5.789952 6.570626 6.213114 5.494927 42 H 12.133748 4.677717 3.659834 2.547631 6.693046 43 H 6.614759 5.160042 4.578959 5.160185 5.955493 44 H 11.640442 6.868877 4.780296 5.185987 7.113025 45 H 4.581576 6.831971 5.837647 6.879637 6.722816 46 H 4.597807 5.565693 4.765188 6.144761 3.667604 47 H 2.672106 8.948540 7.712239 9.010730 8.191813 48 H 2.672910 8.043443 6.955029 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081215 4.623947 2.399954 0.000000 40 H 4.984018 6.207751 6.003289 4.952618 0.000000 41 H 4.463302 6.231765 4.737225 2.503025 4.298581 42 H 6.173219 6.984111 4.554733 5.285816 4.175735 43 H 6.857831 5.701226 6.556696 8.253485 9.349843 44 H 7.131561 8.289166 3.756420 4.580513 6.634636 45 H 8.023236 6.800250 7.375095 9.220793 11.163542 46 H 5.405849 4.700760 4.634038 6.056387 9.559684 47 H 9.731611 8.533190 8.814928 10.696012 13.291148 48 H 7.733391 6.992160 6.707753 8.142551 11.996413 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419717 7.490145 0.000000 44 H 5.487888 4.162592 9.281936 0.000000 45 H 11.585917 9.171736 2.222611 10.194668 0.000000 46 H 8.502179 8.314996 4.795159 8.049607 4.295394 47 H 13.159663 11.215450 4.679584 11.567088 2.457524 48 H 10.561623 10.547254 6.336933 9.744518 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933555 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3780629238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3597 773. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 -0.000004743 -0.000002161 2 9 -0.000000654 -0.000003265 -0.000003034 3 9 0.000000571 0.000002516 -0.000004228 4 8 0.000000535 0.000002082 0.000000602 5 7 -0.000000434 -0.000001705 0.000003226 6 7 -0.000000072 -0.000000382 -0.000000992 7 7 0.000000064 0.000000502 0.000004338 8 7 -0.000000243 -0.000001823 0.000005008 9 7 0.000000596 0.000003263 0.000004716 10 6 0.000000038 0.000000122 -0.000000680 11 6 -0.000000053 -0.000000499 -0.000002851 12 6 -0.000000387 -0.000002093 0.000001183 13 6 0.000000117 0.000000744 -0.000001571 14 6 0.000000417 0.000001725 -0.000004450 15 6 -0.000000302 -0.000001579 -0.000002007 16 6 -0.000000160 -0.000000968 -0.000002691 17 6 0.000000674 0.000003125 -0.000001450 18 6 -0.000000384 -0.000001862 -0.000000497 19 6 0.000000000 -0.000000403 -0.000003606 20 6 0.000000815 0.000003751 -0.000002318 21 6 -0.000000799 -0.000002583 0.000003243 22 6 -0.000000897 -0.000004281 -0.000000837 23 6 0.000000417 0.000001947 -0.000003366 24 6 -0.000000184 -0.000000800 0.000000665 25 6 -0.000000109 0.000000307 0.000005587 26 6 -0.000000471 -0.000002220 0.000001341 27 6 0.000000364 0.000001717 0.000001096 28 6 -0.000000265 -0.000001176 0.000002296 29 6 0.000000580 0.000002756 0.000002205 30 6 0.000000223 0.000001318 0.000002760 31 6 0.000000471 0.000002404 0.000003824 32 1 -0.000000359 -0.000001871 -0.000003928 33 1 -0.000000460 -0.000002141 0.000002161 34 1 -0.000000790 -0.000003730 0.000000264 35 1 0.000000686 0.000003098 -0.000003383 36 1 0.000000584 0.000002499 -0.000005107 37 1 0.000000327 0.000001230 -0.000006063 38 1 0.000000438 0.000002298 0.000002227 39 1 0.000000947 0.000004489 -0.000000579 40 1 -0.000000329 -0.000001805 -0.000004477 41 1 0.000001187 0.000005581 -0.000002143 42 1 -0.000000899 -0.000004351 0.000002175 43 1 -0.000001176 -0.000005803 -0.000000502 44 1 0.000000261 0.000001583 0.000006976 45 1 -0.000000896 -0.000004179 0.000001046 46 1 0.000000584 0.000002816 0.000000647 47 1 -0.000000517 -0.000002314 0.000002852 48 1 0.000000954 0.000004707 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006976 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000030 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00261 0.00280 0.00484 0.00513 Eigenvalues --- 0.00698 0.00994 0.01313 0.01509 0.01562 Eigenvalues --- 0.01585 0.01802 0.01884 0.02030 0.02041 Eigenvalues --- 0.02116 0.02122 0.02131 0.02157 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02266 0.02275 0.02380 Eigenvalues --- 0.02399 0.02460 0.03117 0.03903 0.03952 Eigenvalues --- 0.04846 0.04928 0.05375 0.05522 0.05635 Eigenvalues --- 0.05683 0.05893 0.06321 0.06363 0.06505 Eigenvalues --- 0.07185 0.08283 0.08326 0.09417 0.12098 Eigenvalues --- 0.14548 0.15685 0.15897 0.15961 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16022 0.16065 0.16186 0.16398 0.17169 Eigenvalues --- 0.17649 0.19123 0.20121 0.21114 0.22019 Eigenvalues --- 0.22444 0.22876 0.23429 0.23850 0.24118 Eigenvalues --- 0.24240 0.24511 0.24752 0.24944 0.24973 Eigenvalues --- 0.25107 0.25668 0.26051 0.26700 0.26969 Eigenvalues --- 0.27779 0.28464 0.29793 0.31174 0.32029 Eigenvalues --- 0.32851 0.33248 0.33612 0.34170 0.34390 Eigenvalues --- 0.34435 0.34522 0.34593 0.34908 0.35343 Eigenvalues --- 0.35373 0.35387 0.35426 0.35511 0.35589 Eigenvalues --- 0.35682 0.35848 0.35951 0.36374 0.36617 Eigenvalues --- 0.37432 0.41309 0.41542 0.41925 0.42281 Eigenvalues --- 0.43106 0.43274 0.44945 0.45374 0.46214 Eigenvalues --- 0.46255 0.46744 0.47043 0.47366 0.47460 Eigenvalues --- 0.47955 0.48818 0.50265 0.51140 0.51374 Eigenvalues --- 0.52400 0.53025 0.54459 0.55413 0.59702 Eigenvalues --- 0.63279 0.63906 1.22348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.44284086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05500689D-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 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 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0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.249933D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591839 2 9 0 -3.556553 -1.010148 1.735124 3 9 0 -6.955986 -0.992604 -1.492281 4 8 0 -0.810348 0.375868 -1.215156 5 7 0 -2.234204 1.998536 0.848027 6 7 0 1.595319 -1.030814 0.201873 7 7 0 -2.016908 2.782175 -0.242908 8 7 0 -3.910029 3.419714 0.835974 9 7 0 8.776988 0.626068 -1.724458 10 6 0 -1.520686 -0.153897 -0.118121 11 6 0 -0.845423 -1.511497 0.243056 12 6 0 -1.408711 0.829656 1.069322 13 6 0 -2.986976 -0.390777 -0.483434 14 6 0 -0.756463 -2.418303 -0.979559 15 6 0 0.511060 -1.322072 0.856882 16 6 0 -3.938721 -0.806481 0.447398 17 6 0 -3.444717 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015078 0.143694 20 6 0 -4.773784 -0.386277 -2.145971 21 6 0 -3.370223 2.384590 1.459887 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667854 -0.797324 -1.168814 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050681 3.614681 -0.193374 26 6 0 5.137212 -0.466872 1.266040 27 6 0 4.110796 -0.365977 -0.916623 28 6 0 6.366093 -0.158246 0.710326 29 6 0 5.335814 -0.057064 -1.483572 30 6 0 6.476999 0.049794 -0.674104 31 6 0 7.740047 0.366490 -1.251184 32 1 0 -1.489987 -1.978027 0.997380 33 1 0 -0.365308 1.144771 1.163339 34 1 0 -1.726591 0.376679 2.009524 35 1 0 -0.106980 -1.970782 -1.733038 36 1 0 -1.745219 -2.573822 -1.418870 37 1 0 -0.345587 -3.392028 -0.703850 38 1 0 -1.052998 1.316758 -1.281914 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332626 0.903274 41 1 0 -5.118392 -0.226945 -3.160979 42 1 0 -3.747894 1.890710 2.344891 43 1 0 3.078124 -1.066767 3.217292 44 1 0 -3.176130 4.395599 -0.930135 45 1 0 5.071505 -0.627018 2.338059 46 1 0 3.224034 -0.448707 -1.535629 47 1 0 7.247604 -0.076658 1.337497 48 1 0 5.420537 0.103951 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733564 4.687493 0.000000 4 O 4.510699 4.262257 6.302252 0.000000 5 N 4.898789 3.404075 6.059636 2.986159 0.000000 6 N 2.573922 5.375227 8.717594 3.126333 4.925416 7 N 5.813823 4.545858 6.340692 2.862057 1.360678 8 N 6.981172 4.533993 5.845270 4.804181 2.197335 9 N 9.353789 12.913642 15.817726 9.604113 11.390685 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504286 2.905408 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420924 2.836947 14 C 3.989004 4.146432 6.381973 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306660 17 C 6.197942 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277982 9.964889 4.348367 5.711319 19 C 6.517212 2.341198 2.346713 4.868529 4.337786 20 C 7.357227 4.115065 2.357318 4.141993 4.593563 21 C 5.756459 3.410971 5.742685 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040384 5.786802 23 C 7.468171 3.596629 1.342404 4.997388 4.865638 24 C 3.978107 7.663871 11.126523 5.173579 6.745748 25 C 6.934610 5.036274 6.177834 4.068544 2.088798 26 C 4.693682 8.723345 12.414917 6.499232 7.784006 27 C 4.984018 8.138486 11.099446 4.985691 6.997424 28 C 6.068430 10.011735 13.528688 7.449433 8.867682 29 C 6.297452 9.504870 12.327354 6.167234 8.183338 30 C 6.767659 10.373043 13.498188 7.314676 9.055359 31 C 8.187460 11.765472 14.760713 8.550476 10.322594 32 H 2.794332 2.398280 6.086593 3.301219 4.048360 33 H 3.184369 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312433 6.440818 3.352322 2.058438 35 H 4.436618 4.985030 6.922693 2.503935 5.190613 36 H 4.849246 3.959000 5.445891 3.100992 5.126830 37 H 3.967074 4.683187 7.076456 3.830728 5.918900 38 H 5.103054 4.559034 6.342134 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935883 2.579583 2.610140 5.839555 5.010767 41 H 8.311070 5.198516 2.597602 4.765381 5.416958 42 H 5.621641 2.970422 5.773148 4.857763 2.131545 43 H 2.446015 6.798453 11.084626 6.070256 6.574977 44 H 7.890651 6.039075 6.605758 4.672943 3.129695 45 H 4.412252 8.657581 12.627973 6.944589 7.904879 46 H 4.920806 7.549132 10.194631 4.130238 6.439191 47 H 6.764689 10.851696 14.511670 8.464715 9.718574 48 H 7.126543 10.010972 12.470221 6.378744 8.587970 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617899 11.106393 13.240871 0.000000 10 C 3.252825 2.980322 4.403402 10.451352 0.000000 11 C 2.487966 4.477070 5.836111 10.051423 1.558688 12 C 3.638408 2.429852 3.608246 10.563859 1.545941 13 C 4.677256 3.326636 4.136751 11.872866 1.529565 14 C 2.975195 5.401513 6.879213 10.035425 2.540403 15 C 1.299802 4.944188 6.483131 8.876042 2.538357 16 C 5.544025 4.128963 4.244118 12.979153 2.567600 17 C 5.483450 3.639569 4.484905 12.248960 2.547305 18 C 1.377245 6.107104 7.885081 6.864623 4.422532 19 C 6.869267 5.017487 4.691075 14.269013 3.859426 20 C 6.818598 4.610976 4.911582 13.595070 3.840419 21 C 6.156638 2.211119 1.323684 12.680189 3.514941 22 C 2.317698 6.442954 7.920007 7.769774 4.745908 23 C 7.395065 5.196106 4.989242 14.525434 4.326309 24 C 2.450660 6.917624 8.860093 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295113 4.068013 26 C 3.741054 8.000916 9.856118 4.835862 6.807457 27 C 2.832078 6.921958 9.040834 4.838399 5.691764 28 C 4.876493 8.934731 10.881923 3.515073 7.930172 29 C 4.216659 7.978912 10.146619 3.516586 6.991812 30 C 5.076007 8.932988 11.023930 2.593316 8.019575 31 C 6.466956 10.101996 12.223039 1.169024 9.344293 32 H 3.324027 4.947269 5.917623 10.936201 2.138395 33 H 3.082474 2.717794 4.224639 9.601563 2.159531 34 H 4.035310 3.308193 3.924879 11.150336 2.202449 35 H 2.743218 5.334689 7.079580 9.255733 2.812045 36 H 4.020806 5.490301 6.759674 11.002251 2.756520 37 H 3.187912 6.412999 7.840671 10.020385 3.494200 38 H 3.837487 2.038652 4.131646 9.864154 1.932866 39 H 5.239733 3.574732 4.856562 11.537977 2.710732 40 H 7.610663 5.824705 5.182798 15.113567 4.721320 41 H 7.551748 5.214321 5.543816 13.995457 4.712516 42 H 6.455831 3.238475 2.154291 13.229951 3.899653 43 H 3.360469 7.262691 8.639066 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558557 4.908947 45 H 4.100026 8.278259 9.964951 5.639581 7.050791 46 H 2.451627 6.291041 8.454823 5.659161 4.960707 47 H 5.843661 9.823532 11.703371 3.494054 8.888628 48 H 4.848786 8.235665 10.466165 3.496467 7.360499 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553763 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799457 2.533356 3.409698 5.987522 5.400678 22 C 3.907430 4.471279 6.143834 4.791308 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675986 8.310769 6.601985 4.722294 27 C 5.217392 5.986524 7.111022 5.282633 4.125231 28 C 7.352251 7.845534 9.431809 7.661225 5.971380 29 C 6.580601 7.265821 8.389307 6.553268 5.509647 30 C 7.542989 8.113701 9.476142 7.649038 6.310179 31 C 8.914589 9.449817 10.781090 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729559 3.896652 2.129581 3.571765 4.902904 40 H 5.176907 5.056854 3.427819 5.654834 6.488177 41 H 5.612111 5.724822 3.426226 5.346687 7.002374 42 H 4.941362 2.867872 3.712627 6.210331 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453936 4.810895 7.230939 7.034241 45 H 6.338879 6.762011 8.541414 6.941218 4.845064 46 H 4.566588 5.466471 6.299771 4.475810 3.721169 47 H 8.291782 8.707761 10.400052 8.655468 6.867537 48 H 7.049205 7.764557 8.672669 6.855189 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784429 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395770 4.143441 6.899937 4.112574 4.759191 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777289 1.464054 9.278651 9.145672 25 C 4.554764 4.142137 7.401607 5.146846 4.773823 26 C 9.119105 9.113133 2.504181 10.485559 10.482183 27 C 8.176143 7.607576 2.480498 9.466470 8.969251 28 C 10.328530 10.123750 3.773090 11.685017 11.502490 29 C 9.503014 8.786756 3.757677 10.776234 10.136623 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211328 5.695604 13.160988 12.568344 32 H 2.769711 3.844233 4.308319 3.996550 4.816393 33 H 4.133913 4.468222 3.673096 5.458642 5.721040 34 H 2.955270 4.205455 4.691759 4.242661 5.209186 35 H 4.559840 3.784313 4.074286 5.579455 4.945728 36 H 3.379039 2.952141 5.331982 4.161893 3.806078 37 H 4.573952 4.587232 4.289305 5.536638 5.542849 38 H 3.978198 2.870623 4.925266 5.028320 4.182244 39 H 3.351036 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303291 4.635474 7.130852 3.951822 5.138575 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435142 4.670954 8.140080 5.901547 5.186240 45 H 9.208202 9.472911 2.734155 10.582474 10.821007 46 H 7.440797 6.678575 2.669555 8.680559 8.021316 47 H 11.245389 11.140092 4.649581 12.613026 12.519751 48 H 9.870589 8.903088 4.627660 11.085672 10.214224 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723744 8.821393 0.000000 24 C 7.994653 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221768 8.219320 0.000000 26 C 8.974679 3.015109 11.080937 1.403912 9.264479 27 C 8.317396 3.777309 9.791407 1.403538 8.225296 28 C 10.090773 4.397875 12.196534 2.425970 10.184660 29 C 9.508981 4.954635 11.033030 2.425551 9.245519 30 C 10.342774 5.214096 12.184408 2.807395 10.184116 31 C 11.612956 6.614132 13.458568 4.231686 11.318548 32 H 4.773010 4.222400 4.851909 5.680349 5.927229 33 H 3.264140 3.768745 6.109637 4.733855 3.892603 34 H 2.652420 4.405135 5.197467 5.996658 4.134082 35 H 6.309738 4.890208 5.711276 4.853406 6.498718 36 H 5.959340 5.810171 4.313413 6.357849 6.442332 37 H 6.870189 4.718017 5.939293 5.299418 7.528087 38 H 3.745300 5.584019 5.077305 5.662170 3.233591 39 H 4.630757 7.201549 3.375299 7.383623 4.210782 40 H 4.574112 8.513537 2.162322 10.004162 5.851623 41 H 5.588257 9.380803 2.143820 9.809152 5.276381 42 H 1.081566 6.844439 4.822644 8.335342 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432725 44 H 3.129542 8.504319 5.764729 8.832263 1.080919 45 H 9.005762 2.708421 11.298716 2.163366 9.506318 46 H 7.777205 4.045942 8.906276 2.146337 7.595053 47 H 10.900045 5.056742 13.176114 3.410038 11.046458 48 H 9.928952 5.899843 11.210771 3.409734 9.468675 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734603 5.161793 6.871305 6.399479 7.168845 34 H 6.955296 6.571831 8.213744 7.890971 8.637569 35 H 6.225574 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515270 8.662731 37 H 6.519056 5.390882 7.583132 6.633873 7.641643 38 H 6.927634 5.443327 7.822248 6.537964 7.659993 39 H 8.748914 7.038408 9.653256 8.127758 9.384958 40 H 11.153724 10.296062 12.400279 11.631962 12.629325 41 H 11.172890 9.499178 12.119617 10.589286 11.862302 42 H 9.255659 8.802790 10.448098 10.048119 10.819045 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878181 8.704716 10.699655 9.622146 10.589356 45 H 1.085905 3.403536 2.131953 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493081 3.323298 0.000000 34 H 10.012470 2.573918 1.777382 0.000000 35 H 8.201881 3.060710 4.261737 4.705368 0.000000 36 H 9.931960 2.501675 4.732852 4.523239 1.773749 37 H 8.933281 2.490629 4.906050 4.844865 1.770905 38 H 8.844298 4.030105 2.545930 3.488702 3.450562 39 H 10.542759 4.290550 4.498924 4.655664 3.447041 40 H 13.988727 4.534111 6.139672 4.712854 6.466363 41 H 13.013029 5.789953 6.570627 6.213113 5.494928 42 H 12.133746 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578957 5.160187 5.955493 44 H 11.640434 6.868878 4.780296 5.185988 7.113026 45 H 4.581577 6.831971 5.837648 6.879641 6.722815 46 H 4.597807 5.565694 4.765184 6.144759 3.667606 47 H 2.672106 8.948540 7.712240 9.010733 8.191812 48 H 2.672910 8.043444 6.955026 8.483795 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081217 4.623948 2.399956 0.000000 40 H 4.984015 6.207748 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737228 2.503026 4.298581 42 H 6.173220 6.984113 4.554734 5.285816 4.175740 43 H 6.857832 5.701227 6.556693 8.253485 9.349844 44 H 7.131563 8.289168 3.756421 4.580514 6.634644 45 H 8.023235 6.800249 7.375094 9.220793 11.163542 46 H 5.405851 4.700765 4.634031 6.056385 9.559682 47 H 9.731611 8.533189 8.814926 10.696012 13.291148 48 H 7.733392 6.992164 6.707747 8.142548 11.996411 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419718 7.490145 0.000000 44 H 5.487892 4.162592 9.281933 0.000000 45 H 11.585917 9.171739 2.222611 10.194668 0.000000 46 H 8.502177 8.314992 4.795159 8.049598 4.295394 47 H 13.159663 11.215452 4.679584 11.567085 2.457524 48 H 10.561621 10.547250 6.336932 9.744508 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779163842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000911 -0.000004703 -0.000002181 2 9 -0.000000660 -0.000003253 -0.000002953 3 9 0.000000551 0.000002511 -0.000004227 4 8 0.000000352 0.000002222 0.000000582 5 7 -0.000000381 -0.000001551 0.000002827 6 7 -0.000000022 -0.000000359 -0.000001081 7 7 -0.000000031 0.000000241 0.000004638 8 7 -0.000000598 -0.000001509 0.000004954 9 7 0.000000655 0.000003284 0.000004684 10 6 0.000000027 0.000000161 -0.000000578 11 6 -0.000000099 -0.000000506 -0.000002841 12 6 -0.000000468 -0.000001943 0.000001206 13 6 0.000000195 0.000000785 -0.000001697 14 6 0.000000406 0.000001711 -0.000004456 15 6 -0.000000337 -0.000001593 -0.000001937 16 6 -0.000000116 -0.000000917 -0.000002726 17 6 0.000000708 0.000003131 -0.000001372 18 6 -0.000000391 -0.000001868 -0.000000305 19 6 -0.000000073 -0.000000423 -0.000003631 20 6 0.000000822 0.000003750 -0.000002292 21 6 -0.000000423 -0.000002910 0.000003262 22 6 -0.000000881 -0.000004299 -0.000000882 23 6 0.000000495 0.000001965 -0.000003390 24 6 -0.000000177 -0.000000803 0.000000725 25 6 0.000000161 0.000000168 0.000005582 26 6 -0.000000501 -0.000002235 0.000001332 27 6 0.000000317 0.000001702 0.000001157 28 6 -0.000000296 -0.000001209 0.000002423 29 6 0.000000527 0.000002773 0.000002099 30 6 0.000000252 0.000001322 0.000002791 31 6 0.000000487 0.000002399 0.000003822 32 1 -0.000000333 -0.000001895 -0.000003934 33 1 -0.000000508 -0.000002173 0.000002158 34 1 -0.000000777 -0.000003709 0.000000229 35 1 0.000000696 0.000003102 -0.000003399 36 1 0.000000589 0.000002493 -0.000005109 37 1 0.000000333 0.000001224 -0.000006059 38 1 0.000000471 0.000002221 0.000002186 39 1 0.000000941 0.000004490 -0.000000578 40 1 -0.000000334 -0.000001812 -0.000004460 41 1 0.000001199 0.000005579 -0.000002131 42 1 -0.000000984 -0.000004393 0.000002265 43 1 -0.000001251 -0.000005814 -0.000000586 44 1 0.000000223 0.000001597 0.000006978 45 1 -0.000000880 -0.000004163 0.000000983 46 1 0.000000580 0.000002811 0.000000624 47 1 -0.000000517 -0.000002307 0.000002838 48 1 0.000000961 0.000004706 0.000002456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006978 RMS 0.000002408 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 0.000000028 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 Trust test= 0.00D+00 RLast= 9.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00260 0.00279 0.00484 0.00513 Eigenvalues --- 0.00696 0.00994 0.01313 0.01511 0.01562 Eigenvalues --- 0.01584 0.01802 0.01884 0.02030 0.02041 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02266 0.02275 0.02380 Eigenvalues --- 0.02397 0.02460 0.03117 0.03905 0.03952 Eigenvalues --- 0.04852 0.04929 0.05379 0.05524 0.05635 Eigenvalues --- 0.05683 0.05893 0.06325 0.06395 0.06517 Eigenvalues --- 0.07183 0.08297 0.08328 0.09417 0.12098 Eigenvalues --- 0.14547 0.15692 0.15896 0.15963 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16022 0.16066 0.16183 0.16411 0.17163 Eigenvalues --- 0.17679 0.19122 0.20082 0.21131 0.22020 Eigenvalues --- 0.22439 0.22884 0.23430 0.23849 0.24121 Eigenvalues --- 0.24244 0.24512 0.24753 0.24946 0.24974 Eigenvalues --- 0.25107 0.25688 0.26058 0.26706 0.26984 Eigenvalues --- 0.27778 0.28463 0.29789 0.31180 0.32049 Eigenvalues --- 0.32870 0.33285 0.33595 0.34169 0.34390 Eigenvalues --- 0.34437 0.34521 0.34592 0.34909 0.35343 Eigenvalues --- 0.35373 0.35387 0.35428 0.35509 0.35587 Eigenvalues --- 0.35681 0.35851 0.35950 0.36395 0.36616 Eigenvalues --- 0.37442 0.41299 0.41539 0.41945 0.42281 Eigenvalues --- 0.43097 0.43289 0.44953 0.45381 0.46206 Eigenvalues --- 0.46329 0.46747 0.47047 0.47368 0.47459 Eigenvalues --- 0.47956 0.48833 0.50294 0.51075 0.51389 Eigenvalues --- 0.52411 0.53021 0.54466 0.55403 0.59693 Eigenvalues --- 0.63335 0.63871 1.22356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.68352708D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05173298D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 -0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 -0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A38 2.18474 0.00000 0.00000 0.00000 0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 -0.00000 0.00000 -0.00000 -0.00000 2.16079 A42 2.13341 0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A44 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A45 2.00053 0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 0.00000 0.00000 0.00000 0.00000 2.20277 A48 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12360 0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 -0.00000 -0.00000 2.06748 A52 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A53 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A54 1.93264 -0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21476 -0.00000 0.00000 -0.00000 -0.00000 2.21476 A57 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A59 2.24940 -0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A61 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A64 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 0.00000 0.00000 -0.00000 -0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A68 2.15093 -0.00000 0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A71 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A72 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A73 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A74 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A75 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 -0.00000 0.00000 0.00000 0.00000 2.08813 A78 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A79 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D2 -3.12624 -0.00000 0.00000 -0.00000 -0.00000 -3.12624 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D4 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D5 -2.86515 -0.00000 0.00000 -0.00000 -0.00000 -2.86516 D6 -0.79004 0.00000 0.00000 -0.00000 -0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 0.00000 0.00000 0.00000 0.00000 3.00412 D9 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 0.00000 0.00000 -1.03544 D11 1.04760 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0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.574665D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591838 2 9 0 -3.556553 -1.010145 1.735125 3 9 0 -6.955986 -0.992604 -1.492280 4 8 0 -0.810349 0.375870 -1.215158 5 7 0 -2.234206 1.998536 0.848027 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016912 2.782174 -0.242908 8 7 0 -3.910033 3.419711 0.835976 9 7 0 8.776991 0.626064 -1.724457 10 6 0 -1.520687 -0.153895 -0.118121 11 6 0 -0.845423 -1.511495 0.243055 12 6 0 -1.408711 0.829657 1.069321 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756462 -2.418300 -0.979561 15 6 0 0.511061 -1.322070 0.856881 16 6 0 -3.938721 -0.806479 0.447399 17 6 0 -3.444717 -0.188197 -1.787160 18 6 0 2.681739 -0.902561 1.038561 19 6 0 -5.273683 -1.015077 0.143695 20 6 0 -4.773784 -0.386277 -2.145971 21 6 0 -3.370225 2.384588 1.459888 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667854 -0.797324 -1.168813 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050686 3.614679 -0.193373 26 6 0 5.137213 -0.466871 1.266041 27 6 0 4.110798 -0.365979 -0.916623 28 6 0 6.366094 -0.158246 0.710327 29 6 0 5.335816 -0.057068 -1.483571 30 6 0 6.477001 0.049792 -0.674103 31 6 0 7.740049 0.366486 -1.251183 32 1 0 -1.489986 -1.978026 0.997378 33 1 0 -0.365308 1.144773 1.163337 34 1 0 -1.726590 0.376680 2.009524 35 1 0 -0.106979 -1.970779 -1.733040 36 1 0 -1.745218 -2.573820 -1.418873 37 1 0 -0.345585 -3.392026 -0.703852 38 1 0 -1.053001 1.316759 -1.281916 39 1 0 -2.721947 0.128305 -2.531708 40 1 0 -5.976942 -1.332625 0.903276 41 1 0 -5.118392 -0.226946 -3.160979 42 1 0 -3.747894 1.890707 2.344892 43 1 0 3.078124 -1.066768 3.217292 44 1 0 -3.176137 4.395596 -0.930134 45 1 0 5.071505 -0.627015 2.338060 46 1 0 3.224036 -0.448711 -1.535630 47 1 0 7.247604 -0.076657 1.337498 48 1 0 5.420540 0.103947 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414182 0.000000 3 F 8.733563 4.687494 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898789 3.404072 6.059634 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126336 4.925417 7 N 5.813824 4.545855 6.340689 2.862056 1.360678 8 N 6.981172 4.533988 5.845266 4.804181 2.197335 9 N 9.353789 12.913643 15.817729 9.604117 11.390689 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146435 6.381974 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987050 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277982 9.964889 4.348369 5.711321 19 C 6.517211 2.341198 2.346713 4.868528 4.337784 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410966 5.742683 4.212337 1.346830 22 C 1.711814 5.997100 10.128643 5.040386 5.786803 23 C 7.468170 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663872 11.126524 5.173582 6.745750 25 C 6.934611 5.036269 6.177830 4.068543 2.088798 26 C 4.693682 8.723345 12.414918 6.499235 7.784008 27 C 4.984017 8.138487 11.099448 4.985695 6.997428 28 C 6.068430 10.011736 13.528689 7.449436 8.867684 29 C 6.297452 9.504872 12.327356 6.167238 8.183342 30 C 6.767659 10.373044 13.498190 7.314679 9.055363 31 C 8.187460 11.765473 14.760715 8.550479 10.322598 32 H 2.794331 2.398283 6.086592 3.301219 4.048360 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145129 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985032 6.922694 2.503935 5.190613 36 H 4.849246 3.959004 5.445892 3.100991 5.126830 37 H 3.967074 4.683190 7.076457 3.830728 5.918899 38 H 5.103056 4.559033 6.342132 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893362 40 H 6.935882 2.579583 2.610140 5.839554 5.010764 41 H 8.311069 5.198516 2.597602 4.765379 5.416958 42 H 5.621639 2.970416 5.773147 4.857763 2.131545 43 H 2.446015 6.798452 11.084626 6.070258 6.574979 44 H 7.890651 6.039070 6.605753 4.672942 3.129695 45 H 4.412252 8.657580 12.627973 6.944591 7.904880 46 H 4.920806 7.549134 10.194633 4.130242 6.439196 47 H 6.764689 10.851696 14.511670 8.464718 9.718576 48 H 7.126543 10.010974 12.470223 6.378748 8.587976 6 7 8 9 10 6 N 0.000000 7 N 5.271140 0.000000 8 N 7.107613 2.270320 0.000000 9 N 7.617899 11.106400 13.240878 0.000000 10 C 3.252826 2.980321 4.403401 10.451354 0.000000 11 C 2.487967 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326634 4.136749 11.872868 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944189 6.483131 8.876042 2.538357 16 C 5.544025 4.128960 4.244113 12.979155 2.567600 17 C 5.483450 3.639567 4.484904 12.248963 2.547305 18 C 1.377245 6.107107 7.885083 6.864623 4.422533 19 C 6.869268 5.017483 4.691070 14.269014 3.859426 20 C 6.818598 4.610974 4.911580 13.595073 3.840419 21 C 6.156639 2.211119 1.323684 12.680194 3.514940 22 C 2.317698 6.442957 7.920008 7.769774 4.745909 23 C 7.395065 5.196103 4.989239 14.525436 4.326309 24 C 2.450660 6.917629 8.860097 5.400709 5.556623 25 C 6.581960 1.328235 1.355009 12.295120 4.068011 26 C 3.741054 8.000919 9.856121 4.835863 6.807458 27 C 2.832078 6.921964 9.040839 4.838399 5.691766 28 C 4.876492 8.934736 10.881927 3.515073 7.930173 29 C 4.216659 7.978919 10.146626 3.516586 6.991814 30 C 5.076007 8.932994 11.023935 2.593316 8.019576 31 C 6.466955 10.102002 12.223045 1.169024 9.344295 32 H 3.324027 4.947269 5.917621 10.936201 2.138396 33 H 3.082475 2.717793 4.224640 9.601565 2.159531 34 H 4.035309 3.308192 3.924879 11.150336 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490299 6.759673 11.002250 2.756520 37 H 3.187911 6.412998 7.840670 10.020383 3.494200 38 H 3.837490 2.038652 4.131646 9.864160 1.932866 39 H 5.239734 3.574731 4.856562 11.537980 2.710731 40 H 7.610664 5.824701 5.182792 15.113569 4.721320 41 H 7.551748 5.214319 5.543815 13.995459 4.712516 42 H 6.455831 3.238475 2.154291 13.229954 3.899653 43 H 3.360469 7.262694 8.639068 7.730695 5.753901 44 H 7.313970 2.102193 2.147114 12.558566 4.908946 45 H 4.100026 8.278262 9.964952 5.639581 7.050791 46 H 2.451627 6.291048 8.454829 5.659161 4.960710 47 H 5.843661 9.823536 11.703375 3.494054 8.888628 48 H 4.848785 8.235672 10.466173 3.496467 7.360502 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442219 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861690 5.836621 20 C 4.733453 4.810438 2.440642 4.650646 6.149992 21 C 4.799456 2.533355 3.409696 5.987521 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610425 7.042696 5.291550 3.578411 25 C 5.597439 3.470855 4.016450 6.502184 6.177424 26 C 6.158707 6.675987 8.310769 6.601985 4.722294 27 C 5.217392 5.986526 7.111024 5.282632 4.125231 28 C 7.352251 7.845535 9.431810 7.661225 5.971380 29 C 6.580601 7.265823 8.389309 6.553266 5.509647 30 C 7.542989 8.113702 9.476144 7.649037 6.310179 31 C 8.914589 9.449819 10.781092 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036678 35 H 2.158979 4.170153 3.514585 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700649 3.758992 3.739540 39 H 3.729557 3.896652 2.129581 3.571763 4.902903 40 H 5.176908 5.056853 3.427819 5.654836 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538485 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810892 7.230938 7.034242 45 H 6.338879 6.762011 8.541414 6.941218 4.845064 46 H 4.566588 5.466474 6.299773 4.475809 3.721169 47 H 8.291782 8.707762 10.400052 8.655468 6.867537 48 H 7.049205 7.764560 8.672671 6.855187 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784430 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395767 4.143440 6.899938 4.112571 4.759190 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777290 1.464054 9.278652 9.145673 25 C 4.554760 4.142136 7.401610 5.146841 4.773820 26 C 9.119105 9.113134 2.504181 10.485559 10.482184 27 C 8.176145 7.607578 2.480498 9.466472 8.969253 28 C 10.328530 10.123751 3.773090 11.685018 11.502491 29 C 9.503015 8.786758 3.757677 10.776236 10.136625 30 C 10.510862 9.986792 4.271324 11.827143 11.355030 31 C 11.859793 11.211331 5.695604 13.160989 12.568346 32 H 2.769711 3.844231 4.308319 3.996550 4.816392 33 H 4.133912 4.468222 3.673098 5.458642 5.721040 34 H 2.955271 4.205456 4.691758 4.242662 5.209187 35 H 4.559842 3.784313 4.074286 5.579457 4.945728 36 H 3.379041 2.952140 5.331982 4.161895 3.806078 37 H 4.573954 4.587231 4.289304 5.536639 5.542849 38 H 3.978196 2.870622 4.925270 5.028318 4.182242 39 H 3.351036 1.084860 6.558150 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303288 4.635474 7.130851 3.951820 5.138575 43 H 7.548256 8.268245 2.220575 8.899570 9.533106 44 H 5.435138 4.670952 8.140083 5.901542 5.186237 45 H 9.208202 9.472911 2.734155 10.582474 10.821007 46 H 7.440799 6.678578 2.669555 8.680561 8.021318 47 H 11.245389 11.140093 4.649581 12.613026 12.519752 48 H 9.870591 8.903091 4.627660 11.085674 10.214227 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723742 8.821393 0.000000 24 C 7.994655 2.533732 9.796694 0.000000 25 C 2.085307 7.657287 5.221764 8.219324 0.000000 26 C 8.974680 3.015109 11.080937 1.403912 9.264482 27 C 8.317399 3.777309 9.791409 1.403538 8.225302 28 C 10.090775 4.397875 12.196535 2.425970 10.184664 29 C 9.508985 4.954635 11.033032 2.425551 9.245527 30 C 10.342777 5.214096 12.184409 2.807395 10.184122 31 C 11.612960 6.614132 13.458570 4.231687 11.318555 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768747 6.109636 4.733857 3.892603 34 H 2.652420 4.405134 5.197468 5.996658 4.134081 35 H 6.309737 4.890208 5.711276 4.853405 6.498718 36 H 5.959339 5.810170 4.313414 6.357848 6.442330 37 H 6.870188 4.718016 5.939293 5.299416 7.528086 38 H 3.745300 5.584023 5.077303 5.662175 3.233590 39 H 4.630758 7.201550 3.375299 7.383624 4.210782 40 H 4.574108 8.513537 2.162322 10.004163 5.851618 41 H 5.588257 9.380803 2.143820 9.809153 5.276379 42 H 1.081566 6.844438 4.822643 8.335342 3.146581 43 H 7.522069 1.080758 9.787882 2.939630 8.432728 44 H 3.129542 8.504322 5.764724 8.832268 1.080919 45 H 9.005762 2.708421 11.298716 2.163366 9.506320 46 H 7.777210 4.045942 8.906278 2.146337 7.595060 47 H 10.900046 5.056742 13.176115 3.410038 11.046462 48 H 9.928957 5.899843 11.210773 3.409734 9.468683 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161795 6.871306 6.399482 7.168847 34 H 6.955295 6.571831 8.213743 7.890971 8.637569 35 H 6.225574 4.586017 7.152341 5.774819 6.967986 36 H 7.682177 6.278513 8.727076 7.515269 8.662730 37 H 6.519055 5.390879 7.583130 6.633870 7.641641 38 H 6.927638 5.443333 7.822253 6.537970 7.659998 39 H 8.748915 7.038410 9.653257 8.127761 9.384961 40 H 11.153724 10.296064 12.400279 11.631964 12.629326 41 H 11.172891 9.499180 12.119618 10.589288 11.862305 42 H 9.255659 8.802793 10.448099 10.048122 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878186 8.704723 10.699662 9.622154 10.589364 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323299 0.000000 34 H 10.012470 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523240 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844303 4.030105 2.545931 3.488702 3.450562 39 H 10.542762 4.290549 4.498923 4.655665 3.447040 40 H 13.988728 4.534112 6.139671 4.712855 6.466365 41 H 13.013032 5.789952 6.570626 6.213114 5.494927 42 H 12.133749 4.677718 3.659833 2.547631 6.693047 43 H 6.614759 5.160042 4.578959 5.160186 5.955493 44 H 11.640443 6.868877 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837649 6.879639 6.722816 46 H 4.597807 5.565693 4.765187 6.144760 3.667604 47 H 2.672106 8.948540 7.712241 9.010732 8.191812 48 H 2.672910 8.043443 6.955029 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081215 4.623946 2.399955 0.000000 40 H 4.984017 6.207751 6.003290 4.952618 0.000000 41 H 4.463301 6.231764 4.737226 2.503025 4.298581 42 H 6.173220 6.984112 4.554734 5.285817 4.175737 43 H 6.857831 5.701226 6.556696 8.253485 9.349843 44 H 7.131561 8.289167 3.756420 4.580513 6.634638 45 H 8.023235 6.800249 7.375098 9.220794 11.163542 46 H 5.405849 4.700761 4.634038 6.056388 9.559684 47 H 9.731610 8.533188 8.814930 10.696014 13.291148 48 H 7.733391 6.992161 6.707753 8.142551 11.996413 41 42 43 44 45 41 H 0.000000 42 H 6.056182 0.000000 43 H 10.419717 7.490145 0.000000 44 H 5.487889 4.162592 9.281937 0.000000 45 H 11.585918 9.171738 2.222611 10.194671 0.000000 46 H 8.502179 8.314995 4.795159 8.049606 4.295394 47 H 13.159664 11.215452 4.679584 11.567091 2.457524 48 H 10.561624 10.547253 6.336932 9.744518 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933554 0.0608058 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779679277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3015 810. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000975 -0.000004735 -0.000002152 2 9 -0.000000590 -0.000003300 -0.000002810 3 9 0.000000702 0.000002533 -0.000004189 4 8 0.000000508 0.000002063 0.000000623 5 7 -0.000000139 -0.000001829 0.000003046 6 7 -0.000000237 -0.000000417 -0.000000981 7 7 -0.000000014 0.000000360 0.000004576 8 7 -0.000000180 -0.000001511 0.000004613 9 7 0.000000661 0.000003285 0.000004686 10 6 0.000000101 0.000000155 -0.000000647 11 6 0.000000003 -0.000000459 -0.000002811 12 6 -0.000000472 -0.000001989 0.000001137 13 6 0.000000287 0.000000779 -0.000001571 14 6 0.000000430 0.000001717 -0.000004444 15 6 -0.000000232 -0.000001559 -0.000002122 16 6 -0.000000324 -0.000000953 -0.000002847 17 6 0.000000538 0.000003124 -0.000001575 18 6 -0.000000398 -0.000001880 -0.000000360 19 6 -0.000000112 -0.000000406 -0.000003725 20 6 0.000000744 0.000003714 -0.000002210 21 6 -0.000000662 -0.000002676 0.000003192 22 6 -0.000000868 -0.000004277 -0.000000867 23 6 0.000000439 0.000001960 -0.000003398 24 6 -0.000000147 -0.000000796 0.000000709 25 6 -0.000000413 0.000000387 0.000005791 26 6 -0.000000438 -0.000002217 0.000001323 27 6 0.000000361 0.000001723 0.000001077 28 6 -0.000000286 -0.000001189 0.000002319 29 6 0.000000594 0.000002771 0.000002171 30 6 0.000000319 0.000001336 0.000002759 31 6 0.000000314 0.000002361 0.000003892 32 1 -0.000000374 -0.000001885 -0.000003922 33 1 -0.000000461 -0.000002157 0.000002162 34 1 -0.000000786 -0.000003736 0.000000271 35 1 0.000000689 0.000003101 -0.000003390 36 1 0.000000563 0.000002494 -0.000005118 37 1 0.000000326 0.000001232 -0.000006063 38 1 0.000000428 0.000002296 0.000002229 39 1 0.000000971 0.000004494 -0.000000575 40 1 -0.000000303 -0.000001802 -0.000004470 41 1 0.000001215 0.000005581 -0.000002113 42 1 -0.000000962 -0.000004421 0.000002302 43 1 -0.000001205 -0.000005803 -0.000000533 44 1 0.000000290 0.000001503 0.000007033 45 1 -0.000000894 -0.000004176 0.000001021 46 1 0.000000572 0.000002813 0.000000638 47 1 -0.000000534 -0.000002313 0.000002832 48 1 0.000000951 0.000004706 0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007033 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000044 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 Trust test= 0.00D+00 RLast= 7.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00107 0.00259 0.00279 0.00484 0.00514 Eigenvalues --- 0.00695 0.00994 0.01314 0.01510 0.01562 Eigenvalues --- 0.01584 0.01803 0.01884 0.02030 0.02041 Eigenvalues --- 0.02115 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02245 0.02258 0.02266 0.02275 0.02380 Eigenvalues --- 0.02392 0.02460 0.03119 0.03906 0.03952 Eigenvalues --- 0.04850 0.04931 0.05379 0.05524 0.05635 Eigenvalues --- 0.05683 0.05894 0.06326 0.06420 0.06505 Eigenvalues --- 0.07180 0.08309 0.08327 0.09417 0.12094 Eigenvalues --- 0.14547 0.15680 0.15891 0.15962 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16021 0.16067 0.16181 0.16402 0.17178 Eigenvalues --- 0.17675 0.19115 0.20104 0.21113 0.22019 Eigenvalues --- 0.22441 0.22878 0.23429 0.23843 0.24105 Eigenvalues --- 0.24252 0.24516 0.24752 0.24945 0.24972 Eigenvalues --- 0.25107 0.25676 0.26063 0.26695 0.26963 Eigenvalues --- 0.27780 0.28453 0.29789 0.31178 0.32071 Eigenvalues --- 0.32873 0.33319 0.33568 0.34164 0.34387 Eigenvalues --- 0.34441 0.34520 0.34591 0.34909 0.35342 Eigenvalues --- 0.35373 0.35388 0.35423 0.35507 0.35587 Eigenvalues --- 0.35681 0.35869 0.35947 0.36415 0.36610 Eigenvalues --- 0.37452 0.41307 0.41539 0.41933 0.42280 Eigenvalues --- 0.43092 0.43339 0.44948 0.45386 0.46185 Eigenvalues --- 0.46231 0.46742 0.47052 0.47373 0.47472 Eigenvalues --- 0.47972 0.48828 0.50309 0.51029 0.51342 Eigenvalues --- 0.52381 0.53028 0.54498 0.55365 0.59603 Eigenvalues --- 0.63411 0.63902 1.22335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.22138186D-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= 1.07248003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56059 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 -0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 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=-1.308024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474088 2.591842 2 9 0 -3.556555 -1.010148 1.735124 3 9 0 -6.955984 -0.992605 -1.492284 4 8 0 -0.810346 0.375865 -1.215155 5 7 0 -2.234203 1.998537 0.848025 6 7 0 1.595319 -1.030815 0.201876 7 7 0 -2.016905 2.782174 -0.242910 8 7 0 -3.910027 3.419717 0.835968 9 7 0 8.776985 0.626073 -1.724461 10 6 0 -1.520686 -0.153897 -0.118119 11 6 0 -0.845424 -1.511498 0.243060 12 6 0 -1.408712 0.829656 1.069322 13 6 0 -2.986975 -0.390778 -0.483434 14 6 0 -0.756464 -2.418305 -0.979554 15 6 0 0.511060 -1.322072 0.856885 16 6 0 -3.938722 -0.806481 0.447398 17 6 0 -3.444715 -0.188199 -1.787161 18 6 0 2.681739 -0.902563 1.038563 19 6 0 -5.273684 -1.015078 0.143693 20 6 0 -4.773782 -0.386279 -2.145972 21 6 0 -3.370223 2.384593 1.459883 22 6 0 2.405882 -1.105397 2.371933 23 6 0 -5.667853 -0.797326 -1.168816 24 6 0 3.989000 -0.576470 0.465687 25 6 0 -3.050678 3.614682 -0.193379 26 6 0 5.137215 -0.466883 1.266038 27 6 0 4.110792 -0.365965 -0.916621 28 6 0 6.366094 -0.158256 0.710323 29 6 0 5.335809 -0.057051 -1.483570 30 6 0 6.476997 0.049797 -0.674106 31 6 0 7.740044 0.366494 -1.251187 32 1 0 -1.489987 -1.978026 0.997384 33 1 0 -0.365309 1.144770 1.163341 34 1 0 -1.726594 0.376681 2.009524 35 1 0 -0.106980 -1.970786 -1.733034 36 1 0 -1.745220 -2.573825 -1.418865 37 1 0 -0.345588 -3.392030 -0.703843 38 1 0 -1.052996 1.316755 -1.281914 39 1 0 -2.721944 0.128303 -2.531708 40 1 0 -5.976943 -1.332626 0.903273 41 1 0 -5.118389 -0.226948 -3.160981 42 1 0 -3.747896 1.890714 2.344886 43 1 0 3.078125 -1.066766 3.217294 44 1 0 -3.176124 4.395599 -0.930140 45 1 0 5.071510 -0.627040 2.338056 46 1 0 3.224028 -0.448687 -1.535625 47 1 0 7.247608 -0.076677 1.337492 48 1 0 5.420529 0.103974 -2.553254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414186 0.000000 3 F 8.733566 4.687493 0.000000 4 O 4.510698 4.262258 6.302252 0.000000 5 N 4.898791 3.404077 6.059636 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126332 4.925416 7 N 5.813824 4.545860 6.340694 2.862056 1.360678 8 N 6.981176 4.533996 5.845272 4.804181 2.197335 9 N 9.353788 12.913642 15.817722 9.604109 11.390680 10 C 3.773226 2.883130 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504288 2.905408 6.376103 2.404746 1.447995 13 C 4.958496 2.372770 4.139204 2.420924 2.836948 14 C 3.989003 4.146431 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987048 4.308479 16 C 5.197781 1.358592 3.591780 3.734803 3.306661 17 C 6.197944 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277984 9.964888 4.348365 5.711319 19 C 6.517215 2.341199 2.346713 4.868529 4.337788 20 C 7.357228 4.115066 2.357318 4.141993 4.593564 21 C 5.756463 3.410973 5.742685 4.212337 1.346830 22 C 1.711814 5.997103 10.128645 5.040383 5.786803 23 C 7.468174 3.596629 1.342404 4.997389 4.865639 24 C 3.978107 7.663872 11.126522 5.173577 6.745747 25 C 6.934612 5.036277 6.177837 4.068543 2.088798 26 C 4.693682 8.723348 12.414918 6.499233 7.784011 27 C 4.984017 8.138484 11.099442 4.985683 6.997415 28 C 6.068430 10.011738 13.528688 7.449433 8.867685 29 C 6.297452 9.504869 12.327349 6.167227 8.183329 30 C 6.767659 10.373043 13.498185 7.314672 9.055356 31 C 8.187460 11.765472 14.760709 8.550472 10.322590 32 H 2.794332 2.398280 6.086594 3.301219 4.048360 33 H 3.184369 3.892899 7.420089 2.538999 2.078728 34 H 3.145134 2.312433 6.440818 3.352323 2.058437 35 H 4.436617 4.985029 6.922691 2.503936 5.190613 36 H 4.849246 3.958998 5.445889 3.100993 5.126830 37 H 3.967073 4.683186 7.076455 3.830728 5.918900 38 H 5.103054 4.559035 6.342134 0.973966 2.529173 39 H 6.392518 4.494274 4.501548 2.334267 3.893361 40 H 6.935886 2.579583 2.610140 5.839555 5.010768 41 H 8.311071 5.198516 2.597602 4.765381 5.416958 42 H 5.621645 2.970424 5.773147 4.857763 2.131545 43 H 2.446015 6.798456 11.084628 6.070255 6.574979 44 H 7.890652 6.039078 6.605762 4.672943 3.129696 45 H 4.412252 8.657587 12.627976 6.944592 7.904891 46 H 4.920806 7.549128 10.194625 4.130226 6.439176 47 H 6.764689 10.851700 14.511670 8.464716 9.718582 48 H 7.126543 10.010969 12.470214 6.378734 8.587957 6 7 8 9 10 6 N 0.000000 7 N 5.271136 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617898 11.106386 13.240865 0.000000 10 C 3.252825 2.980323 4.403402 10.451350 0.000000 11 C 2.487966 4.477069 5.836112 10.051422 1.558688 12 C 3.638408 2.429851 3.608247 10.563858 1.545941 13 C 4.677255 3.326637 4.136752 11.872863 1.529565 14 C 2.975195 5.401513 6.879213 10.035426 2.540403 15 C 1.299802 4.944187 6.483132 8.876042 2.538357 16 C 5.544025 4.128965 4.244120 12.979151 2.567600 17 C 5.483449 3.639570 4.484905 12.248956 2.547305 18 C 1.377245 6.107103 7.885082 6.864623 4.422532 19 C 6.869267 5.017489 4.691078 14.269011 3.859426 20 C 6.818597 4.610978 4.911583 13.595065 3.840419 21 C 6.156638 2.211118 1.323684 12.680185 3.514941 22 C 2.317698 6.442954 7.920009 7.769774 4.745909 23 C 7.395064 5.196108 4.989244 14.525430 4.326309 24 C 2.450660 6.917622 8.860092 5.400709 5.556621 25 C 6.581956 1.328235 1.355008 12.295104 4.068013 26 C 3.741054 8.000920 9.856125 4.835862 6.807459 27 C 2.832078 6.921946 9.040824 4.838399 5.691759 28 C 4.876492 8.934733 10.881927 3.515073 7.930173 29 C 4.216659 7.978900 10.146608 3.516586 6.991807 30 C 5.076007 8.932983 11.023926 2.593315 8.019573 31 C 6.466955 10.101989 12.223033 1.169024 9.344291 32 H 3.324027 4.947270 5.917624 10.936201 2.138396 33 H 3.082474 2.717794 4.224640 9.601561 2.159531 34 H 4.035312 3.308193 3.924880 11.150336 2.202448 35 H 2.743218 5.334689 7.079580 9.255733 2.812045 36 H 4.020806 5.490301 6.759674 11.002251 2.756520 37 H 3.187913 6.412999 7.840672 10.020387 3.494200 38 H 3.837485 2.038652 4.131645 9.864148 1.932866 39 H 5.239732 3.574732 4.856561 11.537971 2.710732 40 H 7.610663 5.824708 5.182802 15.113566 4.721321 41 H 7.551747 5.214322 5.543816 13.995451 4.712516 42 H 6.455832 3.238475 2.154291 13.229949 3.899653 43 H 3.360469 7.262690 8.639068 7.730695 5.753901 44 H 7.313965 2.102193 2.147114 12.558546 4.908948 45 H 4.100025 8.278270 9.964964 5.639581 7.050795 46 H 2.451627 6.291022 8.454806 5.659161 4.960699 47 H 5.843661 9.823537 11.703380 3.494054 8.888630 48 H 4.848786 8.235646 10.466148 3.496466 7.360493 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500903 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076473 1.394660 3.841996 4.498230 17 C 3.553763 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861687 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799457 2.533356 3.409698 5.987521 5.400678 22 C 3.907430 4.471281 6.143835 4.791307 2.435707 23 C 5.075358 5.079036 2.796808 5.175435 6.523633 24 C 4.929045 5.610424 7.042694 5.291550 3.578411 25 C 5.597441 3.470855 4.016454 6.502186 6.177424 26 C 6.158707 6.675992 8.310770 6.601983 4.722294 27 C 5.217392 5.986519 7.111017 5.282636 4.125231 28 C 7.352251 7.845538 9.431810 7.661224 5.971380 29 C 6.580601 7.265816 8.389302 6.553270 5.509647 30 C 7.542989 8.113700 9.476140 7.649038 6.310179 31 C 8.914588 9.449816 10.781087 8.945364 7.717087 32 H 1.096411 2.809779 2.636883 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036681 35 H 2.158979 4.170154 3.514583 1.090796 2.740526 36 H 2.167987 4.229420 2.680052 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700651 3.758993 3.739538 39 H 3.729559 3.896651 2.129581 3.571765 4.902903 40 H 5.176907 5.056854 3.427819 5.654833 6.488178 41 H 5.612111 5.724821 3.426226 5.346687 7.002374 42 H 4.941362 2.867872 3.712627 6.210331 5.538488 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457736 4.453936 4.810897 7.230939 7.034241 45 H 6.338879 6.762021 8.541417 6.941214 4.845064 46 H 4.566588 5.466461 6.299763 4.475816 3.721169 47 H 8.291782 8.707768 10.400053 8.655466 6.867537 48 H 7.049205 7.764548 8.672662 6.855193 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784428 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395772 4.143440 6.899938 4.112576 4.759191 22 C 6.636805 7.236629 1.376632 7.996808 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777287 1.464054 9.278651 9.145670 25 C 4.554767 4.142138 7.401606 5.146849 4.773824 26 C 9.119107 9.113134 2.504181 10.485561 10.482183 27 C 8.176140 7.607571 2.480498 9.466467 8.969246 28 C 10.328531 10.123750 3.773090 11.685018 11.502489 29 C 9.503010 8.786750 3.757677 10.776231 10.136617 30 C 10.510860 9.986787 4.271324 11.827140 11.355024 31 C 11.859790 11.211324 5.695604 13.160986 12.568339 32 H 2.769712 3.844234 4.308320 3.996551 4.816394 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691761 4.242660 5.209186 35 H 4.559839 3.784312 4.074286 5.579454 4.945727 36 H 3.379037 2.952141 5.331982 4.161891 3.806078 37 H 4.573951 4.587232 4.289305 5.536636 5.542849 38 H 3.978198 2.870624 4.925265 5.028320 4.182244 39 H 3.351036 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411900 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303292 4.635473 7.130854 3.951823 5.138574 43 H 7.548259 8.268246 2.220575 8.899573 9.533107 44 H 5.435145 4.670956 8.140078 5.901551 5.186243 45 H 9.208207 9.472914 2.734155 10.582478 10.821010 46 H 7.440791 6.678567 2.669555 8.680554 8.021308 47 H 11.245392 11.140092 4.649581 12.613029 12.519752 48 H 9.870583 8.903079 4.627660 11.085666 10.214216 21 22 23 24 25 21 C 0.000000 22 C 6.809938 0.000000 23 C 4.723744 8.821395 0.000000 24 C 7.994653 2.533732 9.796692 0.000000 25 C 2.085307 7.657285 5.221771 8.219318 0.000000 26 C 8.974686 3.015109 11.080938 1.403912 9.264483 27 C 8.317387 3.777309 9.791403 1.403538 8.225283 28 C 10.090778 4.397875 12.196534 2.425970 10.184662 29 C 9.508972 4.954635 11.033025 2.425551 9.245506 30 C 10.342772 5.214096 12.184405 2.807395 10.184110 31 C 11.612952 6.614132 13.458564 4.231686 11.318541 32 H 4.773011 4.222400 4.851910 5.680349 5.927230 33 H 3.264140 3.768746 6.109637 4.733856 3.892603 34 H 2.652420 4.405139 5.197467 5.996661 4.134082 35 H 6.309738 4.890208 5.711274 4.853405 6.498718 36 H 5.959339 5.810170 4.313412 6.357848 6.442333 37 H 6.870189 4.718017 5.939292 5.299418 7.528087 38 H 3.745299 5.584018 5.077305 5.662167 3.233590 39 H 4.630756 7.201549 3.375299 7.383620 4.210782 40 H 4.574114 8.513539 2.162322 10.004163 5.851627 41 H 5.588256 9.380803 2.143820 9.809150 5.276382 42 H 1.081566 6.844443 4.822643 8.335343 3.146581 43 H 7.522072 1.080758 9.787884 2.939630 8.432726 44 H 3.129542 8.504319 5.764733 8.832259 1.080919 45 H 9.005775 2.708422 11.298720 2.163366 9.506330 46 H 7.777191 4.045942 8.906270 2.146337 7.595033 47 H 10.900053 5.056742 13.176116 3.410038 11.046465 48 H 9.928938 5.899843 11.210764 3.409734 9.468655 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802612 6.134402 8.069200 7.512442 8.389206 33 H 5.734609 5.161786 6.871309 6.399473 7.168844 34 H 6.955303 6.571828 8.213750 7.890968 8.637570 35 H 6.225571 4.586021 7.152339 5.774822 6.967987 36 H 7.682175 6.278517 8.727075 7.515272 8.662731 37 H 6.519053 5.390888 7.583129 6.633878 7.641644 38 H 6.927636 5.443317 7.822249 6.537954 7.659988 39 H 8.748914 7.038401 9.653254 8.127751 9.384954 40 H 11.153726 10.296060 12.400280 11.631959 12.629325 41 H 11.172890 9.499172 12.119615 10.589279 11.862298 42 H 9.255667 8.802784 10.448104 10.048113 10.819045 43 H 2.899501 4.318190 4.233324 5.311759 5.286022 44 H 9.878185 8.704701 10.699656 9.622130 10.589348 45 H 1.085905 3.403536 2.131953 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493080 3.323297 0.000000 34 H 10.012471 2.573918 1.777382 0.000000 35 H 8.201881 3.060710 4.261738 4.705368 0.000000 36 H 9.931960 2.501676 4.732852 4.523238 1.773749 37 H 8.933283 2.490629 4.906050 4.844866 1.770905 38 H 8.844292 4.030105 2.545931 3.488702 3.450563 39 H 10.542754 4.290551 4.498924 4.655663 3.447040 40 H 13.988726 4.534112 6.139672 4.712854 6.466361 41 H 13.013024 5.789955 6.570627 6.213112 5.494927 42 H 12.133745 4.677720 3.659834 2.547632 6.693047 43 H 6.614759 5.160043 4.578957 5.160190 5.955493 44 H 11.640425 6.868879 4.780296 5.185988 7.113025 45 H 4.581576 6.831970 5.837659 6.879652 6.722812 46 H 4.597807 5.565694 4.765172 6.144752 3.667611 47 H 2.672106 8.948540 7.712247 9.010741 8.191809 48 H 2.672910 8.043444 6.955016 8.483789 5.960768 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954054 4.796588 0.000000 39 H 3.081218 4.623949 2.399956 0.000000 40 H 4.984012 6.207747 6.003292 4.952618 0.000000 41 H 4.463302 6.231765 4.737228 2.503026 4.298581 42 H 6.173219 6.984113 4.554733 5.285815 4.175742 43 H 6.857832 5.701227 6.556692 8.253484 9.349847 44 H 7.131564 8.289168 3.756420 4.580514 6.634648 45 H 8.023231 6.800241 7.375100 9.220796 11.163547 46 H 5.405855 4.700775 4.634015 6.056375 9.559678 47 H 9.731608 8.533185 8.814929 10.696012 13.291151 48 H 7.733396 6.992173 6.707733 8.142538 11.996407 41 42 43 44 45 41 H 0.000000 42 H 6.056179 0.000000 43 H 10.419718 7.490150 0.000000 44 H 5.487894 4.162592 9.281932 0.000000 45 H 11.585919 9.171754 2.222612 10.194679 0.000000 46 H 8.502169 8.314980 4.795159 8.049575 4.295394 47 H 13.159662 11.215461 4.679585 11.567091 2.457524 48 H 10.561612 10.547239 6.336932 9.744485 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933549 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778947553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1626 1463. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000000956 -0.000004719 -0.000002147 2 9 -0.000000692 -0.000003230 -0.000003058 3 9 0.000000470 0.000002497 -0.000004257 4 8 0.000000362 0.000002213 0.000000566 5 7 -0.000000612 -0.000001361 0.000002856 6 7 0.000000075 -0.000000329 -0.000001110 7 7 0.000000127 0.000000303 0.000004432 8 7 -0.000000575 -0.000001709 0.000005156 9 7 0.000000634 0.000003277 0.000004696 10 6 -0.000000021 0.000000124 -0.000000613 11 6 -0.000000139 -0.000000524 -0.000002847 12 6 -0.000000428 -0.000002009 0.000001234 13 6 0.000000124 0.000000774 -0.000001650 14 6 0.000000400 0.000001721 -0.000004455 15 6 -0.000000355 -0.000001601 -0.000001872 16 6 -0.000000046 -0.000000913 -0.000002697 17 6 0.000000782 0.000003126 -0.000001307 18 6 -0.000000367 -0.000001860 -0.000000401 19 6 0.000000012 -0.000000427 -0.000003533 20 6 0.000000871 0.000003777 -0.000002360 21 6 -0.000000570 -0.000002917 0.000003406 22 6 -0.000000928 -0.000004302 -0.000000890 23 6 0.000000465 0.000001960 -0.000003359 24 6 -0.000000210 -0.000000796 0.000000681 25 6 0.000000269 0.000000079 0.000005554 26 6 -0.000000514 -0.000002237 0.000001341 27 6 0.000000337 0.000001700 0.000001165 28 6 -0.000000265 -0.000001189 0.000002373 29 6 0.000000536 0.000002766 0.000002125 30 6 0.000000227 0.000001320 0.000002786 31 6 0.000000490 0.000002397 0.000003818 32 1 -0.000000325 -0.000001876 -0.000003949 33 1 -0.000000498 -0.000002157 0.000002158 34 1 -0.000000780 -0.000003713 0.000000228 35 1 0.000000693 0.000003098 -0.000003400 36 1 0.000000602 0.000002495 -0.000005099 37 1 0.000000335 0.000001226 -0.000006057 38 1 0.000000463 0.000002232 0.000002197 39 1 0.000000938 0.000004491 -0.000000589 40 1 -0.000000338 -0.000001812 -0.000004462 41 1 0.000001187 0.000005584 -0.000002160 42 1 -0.000000936 -0.000004334 0.000002156 43 1 -0.000001228 -0.000005815 -0.000000550 44 1 0.000000228 0.000001631 0.000006940 45 1 -0.000000879 -0.000004166 0.000001003 46 1 0.000000592 0.000002811 0.000000633 47 1 -0.000000515 -0.000002310 0.000002846 48 1 0.000000957 0.000004702 0.000002473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006940 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000042 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -1.41D-11 DEPred=-1.31D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00259 0.00278 0.00485 0.00513 Eigenvalues --- 0.00696 0.00993 0.01313 0.01512 0.01563 Eigenvalues --- 0.01584 0.01803 0.01884 0.02030 0.02041 Eigenvalues --- 0.02116 0.02122 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02245 0.02258 0.02266 0.02275 0.02380 Eigenvalues --- 0.02392 0.02460 0.03120 0.03907 0.03951 Eigenvalues --- 0.04855 0.04933 0.05381 0.05525 0.05635 Eigenvalues --- 0.05684 0.05894 0.06328 0.06443 0.06527 Eigenvalues --- 0.07180 0.08320 0.08329 0.09419 0.12101 Eigenvalues --- 0.14544 0.15688 0.15889 0.15963 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16022 0.16068 0.16178 0.16417 0.17168 Eigenvalues --- 0.17703 0.19113 0.20072 0.21130 0.22020 Eigenvalues --- 0.22436 0.22886 0.23431 0.23849 0.24121 Eigenvalues --- 0.24254 0.24522 0.24747 0.24948 0.24977 Eigenvalues --- 0.25109 0.25713 0.26071 0.26726 0.26984 Eigenvalues --- 0.27778 0.28442 0.29784 0.31178 0.32083 Eigenvalues --- 0.32897 0.33355 0.33564 0.34159 0.34389 Eigenvalues --- 0.34443 0.34518 0.34589 0.34910 0.35345 Eigenvalues --- 0.35373 0.35389 0.35425 0.35505 0.35583 Eigenvalues --- 0.35679 0.35861 0.35946 0.36425 0.36612 Eigenvalues --- 0.37457 0.41305 0.41539 0.41945 0.42280 Eigenvalues --- 0.43091 0.43342 0.44938 0.45399 0.46187 Eigenvalues --- 0.46325 0.46746 0.47050 0.47388 0.47467 Eigenvalues --- 0.47963 0.48834 0.50315 0.51028 0.51318 Eigenvalues --- 0.52390 0.53026 0.54503 0.55402 0.59667 Eigenvalues --- 0.63438 0.63851 1.22340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.30289138D-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= 1.05460303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56059 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92140 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00233 D103 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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 0.000009 0.000004 NO Predicted change in Energy=-1.502034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591838 2 9 0 -3.556552 -1.010144 1.735125 3 9 0 -6.955986 -0.992603 -1.492280 4 8 0 -0.810349 0.375870 -1.215158 5 7 0 -2.234206 1.998535 0.848027 6 7 0 1.595320 -1.030813 0.201872 7 7 0 -2.016912 2.782174 -0.242908 8 7 0 -3.910033 3.419710 0.835977 9 7 0 8.776991 0.626064 -1.724457 10 6 0 -1.520686 -0.153895 -0.118122 11 6 0 -0.845423 -1.511495 0.243054 12 6 0 -1.408711 0.829657 1.069321 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756462 -2.418300 -0.979561 15 6 0 0.511061 -1.322070 0.856880 16 6 0 -3.938721 -0.806478 0.447399 17 6 0 -3.444717 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015076 0.143696 20 6 0 -4.773784 -0.386277 -2.145970 21 6 0 -3.370225 2.384587 1.459889 22 6 0 2.405881 -1.105398 2.371931 23 6 0 -5.667854 -0.797324 -1.168813 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050687 3.614679 -0.193373 26 6 0 5.137213 -0.466870 1.266041 27 6 0 4.110798 -0.365980 -0.916623 28 6 0 6.366094 -0.158245 0.710327 29 6 0 5.335817 -0.057069 -1.483571 30 6 0 6.477001 0.049792 -0.674103 31 6 0 7.740049 0.366486 -1.251183 32 1 0 -1.489986 -1.978026 0.997377 33 1 0 -0.365308 1.144774 1.163336 34 1 0 -1.726588 0.376680 2.009524 35 1 0 -0.106979 -1.970778 -1.733041 36 1 0 -1.745217 -2.573820 -1.418873 37 1 0 -0.345585 -3.392025 -0.703853 38 1 0 -1.053002 1.316759 -1.281916 39 1 0 -2.721947 0.128305 -2.531708 40 1 0 -5.976942 -1.332623 0.903277 41 1 0 -5.118392 -0.226946 -3.160979 42 1 0 -3.747894 1.890706 2.344893 43 1 0 3.078123 -1.066768 3.217292 44 1 0 -3.176138 4.395595 -0.930133 45 1 0 5.071505 -0.627013 2.338061 46 1 0 3.224037 -0.448712 -1.535630 47 1 0 7.247604 -0.076656 1.337499 48 1 0 5.420540 0.103945 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414182 0.000000 3 F 8.733562 4.687494 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898789 3.404070 6.059633 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126336 4.925417 7 N 5.813824 4.545853 6.340688 2.862056 1.360678 8 N 6.981171 4.533985 5.845264 4.804181 2.197335 9 N 9.353789 12.913643 15.817729 9.604118 11.390689 10 C 3.773224 2.883129 5.668705 1.410219 2.464855 11 C 2.838949 3.134941 6.373352 2.385322 3.822961 12 C 3.504286 2.905406 6.376103 2.404746 1.447995 13 C 4.958493 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146436 6.381974 2.804603 5.003223 15 C 1.757752 4.173019 7.834787 2.987050 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306656 17 C 6.197941 3.618646 3.614282 2.754133 3.631990 18 C 2.544736 6.277982 9.964889 4.348370 5.711321 19 C 6.517211 2.341198 2.346713 4.868528 4.337783 20 C 7.357225 4.115065 2.357318 4.141992 4.593562 21 C 5.756457 3.410963 5.742682 4.212337 1.346830 22 C 1.711814 5.997100 10.128642 5.040387 5.786803 23 C 7.468170 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663871 11.126524 5.173582 6.745750 25 C 6.934610 5.036267 6.177828 4.068543 2.088798 26 C 4.693682 8.723344 12.414917 6.499235 7.784007 27 C 4.984017 8.138487 11.099448 4.985695 6.997428 28 C 6.068430 10.011735 13.528689 7.449437 8.867684 29 C 6.297452 9.504872 12.327356 6.167239 8.183343 30 C 6.767659 10.373044 13.498190 7.314680 9.055363 31 C 8.187460 11.765473 14.760715 8.550480 10.322598 32 H 2.794331 2.398284 6.086592 3.301219 4.048359 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145128 2.312432 6.440820 3.352322 2.058437 35 H 4.436618 4.985033 6.922694 2.503935 5.190613 36 H 4.849246 3.959005 5.445892 3.100991 5.126829 37 H 3.967074 4.683192 7.076457 3.830728 5.918899 38 H 5.103056 4.559033 6.342131 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893362 40 H 6.935882 2.579583 2.610140 5.839554 5.010763 41 H 8.311068 5.198516 2.597602 4.765379 5.416958 42 H 5.621637 2.970414 5.773146 4.857763 2.131545 43 H 2.446015 6.798452 11.084625 6.070259 6.574979 44 H 7.890651 6.039067 6.605751 4.672942 3.129695 45 H 4.412252 8.657580 12.627972 6.944591 7.904879 46 H 4.920806 7.549135 10.194634 4.130243 6.439197 47 H 6.764689 10.851696 14.511670 8.464718 9.718576 48 H 7.126543 10.010974 12.470224 6.378749 8.587976 6 7 8 9 10 6 N 0.000000 7 N 5.271140 0.000000 8 N 7.107612 2.270320 0.000000 9 N 7.617898 11.106401 13.240878 0.000000 10 C 3.252826 2.980321 4.403400 10.451354 0.000000 11 C 2.487967 4.477069 5.836110 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326633 4.136748 11.872868 1.529565 14 C 2.975195 5.401511 6.879212 10.035424 2.540403 15 C 1.299802 4.944189 6.483131 8.876042 2.538357 16 C 5.544025 4.128958 4.244111 12.979155 2.567600 17 C 5.483450 3.639567 4.484904 12.248963 2.547305 18 C 1.377245 6.107108 7.885083 6.864623 4.422533 19 C 6.869268 5.017482 4.691068 14.269014 3.859426 20 C 6.818598 4.610973 4.911579 13.595073 3.840419 21 C 6.156638 2.211119 1.323684 12.680193 3.514940 22 C 2.317698 6.442957 7.920008 7.769774 4.745909 23 C 7.395065 5.196102 4.989237 14.525436 4.326309 24 C 2.450660 6.917629 8.860097 5.400709 5.556623 25 C 6.581960 1.328235 1.355009 12.295121 4.068011 26 C 3.741054 8.000919 9.856121 4.835863 6.807458 27 C 2.832078 6.921965 9.040840 4.838399 5.691766 28 C 4.876492 8.934736 10.881927 3.515073 7.930173 29 C 4.216659 7.978920 10.146627 3.516586 6.991814 30 C 5.076007 8.932995 11.023936 2.593315 8.019576 31 C 6.466955 10.102003 12.223045 1.169024 9.344295 32 H 3.324027 4.947268 5.917621 10.936200 2.138395 33 H 3.082475 2.717793 4.224639 9.601564 2.159531 34 H 4.035308 3.308192 3.924879 11.150335 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490299 6.759673 11.002250 2.756520 37 H 3.187911 6.412998 7.840670 10.020382 3.494200 38 H 3.837490 2.038652 4.131646 9.864160 1.932866 39 H 5.239734 3.574731 4.856563 11.537980 2.710731 40 H 7.610664 5.824700 5.182790 15.113569 4.721320 41 H 7.551748 5.214319 5.543815 13.995460 4.712515 42 H 6.455830 3.238476 2.154291 13.229953 3.899652 43 H 3.360469 7.262694 8.639067 7.730695 5.753901 44 H 7.313970 2.102193 2.147114 12.558567 4.908946 45 H 4.100026 8.278261 9.964951 5.639581 7.050791 46 H 2.451627 6.291049 8.454831 5.659160 4.960710 47 H 5.843661 9.823535 11.703374 3.494054 8.888628 48 H 4.848785 8.235674 10.466174 3.496467 7.360502 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076471 1.394660 3.841999 4.498229 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442219 5.891750 4.265150 2.218297 19 C 4.457106 4.381533 2.451953 4.861691 5.836621 20 C 4.733453 4.810438 2.440642 4.650646 6.149992 21 C 4.799455 2.533355 3.409695 5.987520 5.400676 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610424 7.042696 5.291550 3.578410 25 C 5.597439 3.470854 4.016449 6.502184 6.177424 26 C 6.158707 6.675986 8.310769 6.601985 4.722294 27 C 5.217392 5.986526 7.111024 5.282632 4.125231 28 C 7.352251 7.845534 9.431810 7.661225 5.971380 29 C 6.580601 7.265823 8.389309 6.553266 5.509647 30 C 7.542989 8.113702 9.476144 7.649037 6.310179 31 C 8.914589 9.449819 10.781092 8.945363 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851876 1.093996 3.455851 4.176183 2.635765 34 H 2.731679 1.090970 2.896964 4.205673 3.036678 35 H 2.158979 4.170153 3.514585 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700649 3.758992 3.739541 39 H 3.729557 3.896652 2.129581 3.571763 4.902903 40 H 5.176908 5.056853 3.427819 5.654837 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941360 2.867872 3.712625 6.210329 5.538484 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457734 4.453935 4.810891 7.230937 7.034242 45 H 6.338879 6.762010 8.541413 6.941219 4.845064 46 H 4.566588 5.466475 6.299774 4.475808 3.721169 47 H 8.291782 8.707761 10.400052 8.655468 6.867537 48 H 7.049205 7.764560 8.672672 6.855187 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784430 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395765 4.143440 6.899937 4.112569 4.759190 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777290 1.464054 9.278652 9.145673 25 C 4.554758 4.142135 7.401610 5.146839 4.773819 26 C 9.119105 9.113134 2.504181 10.485559 10.482183 27 C 8.176145 7.607579 2.480498 9.466472 8.969254 28 C 10.328530 10.123751 3.773090 11.685018 11.502491 29 C 9.503015 8.786759 3.757677 10.776236 10.136625 30 C 10.510862 9.986792 4.271324 11.827143 11.355030 31 C 11.859793 11.211331 5.695604 13.160989 12.568346 32 H 2.769712 3.844231 4.308319 3.996550 4.816392 33 H 4.133912 4.468222 3.673098 5.458641 5.721039 34 H 2.955271 4.205456 4.691757 4.242662 5.209188 35 H 4.559842 3.784313 4.074286 5.579457 4.945728 36 H 3.379042 2.952140 5.331982 4.161896 3.806078 37 H 4.573955 4.587231 4.289304 5.536640 5.542849 38 H 3.978196 2.870621 4.925271 5.028317 4.182241 39 H 3.351036 1.084860 6.558150 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303286 4.635474 7.130851 3.951818 5.138575 43 H 7.548255 8.268245 2.220575 8.899570 9.533106 44 H 5.435135 4.670951 8.140083 5.901539 5.186235 45 H 9.208201 9.472911 2.734155 10.582473 10.821007 46 H 7.440799 6.678579 2.669555 8.680562 8.021319 47 H 11.245389 11.140092 4.649581 12.613026 12.519752 48 H 9.870591 8.903091 4.627660 11.085674 10.214228 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723741 8.821393 0.000000 24 C 7.994655 2.533732 9.796694 0.000000 25 C 2.085307 7.657287 5.221763 8.219325 0.000000 26 C 8.974680 3.015109 11.080937 1.403912 9.264482 27 C 8.317399 3.777309 9.791409 1.403538 8.225303 28 C 10.090775 4.397875 12.196535 2.425970 10.184665 29 C 9.508985 4.954635 11.033033 2.425551 9.245528 30 C 10.342777 5.214096 12.184409 2.807395 10.184123 31 C 11.612960 6.614132 13.458570 4.231686 11.318556 32 H 4.773008 4.222400 4.851908 5.680348 5.927227 33 H 3.264140 3.768748 6.109636 4.733857 3.892603 34 H 2.652420 4.405133 5.197468 5.996657 4.134081 35 H 6.309737 4.890208 5.711277 4.853406 6.498717 36 H 5.959339 5.810170 4.313414 6.357848 6.442330 37 H 6.870187 4.718016 5.939294 5.299416 7.528085 38 H 3.745300 5.584023 5.077302 5.662175 3.233590 39 H 4.630758 7.201549 3.375299 7.383624 4.210782 40 H 4.574105 8.513536 2.162322 10.004163 5.851615 41 H 5.588257 9.380802 2.143820 9.809153 5.276378 42 H 1.081566 6.844437 4.822642 8.335341 3.146581 43 H 7.522068 1.080758 9.787882 2.939630 8.432728 44 H 3.129542 8.504322 5.764722 8.832269 1.080919 45 H 9.005760 2.708421 11.298716 2.163366 9.506319 46 H 7.777211 4.045942 8.906279 2.146337 7.595062 47 H 10.900045 5.056742 13.176115 3.410038 11.046462 48 H 9.928958 5.899843 11.210774 3.409734 9.468685 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734603 5.161795 6.871305 6.399482 7.168846 34 H 6.955293 6.571831 8.213742 7.890970 8.637568 35 H 6.225574 4.586017 7.152341 5.774819 6.967987 36 H 7.682177 6.278513 8.727076 7.515269 8.662730 37 H 6.519056 5.390878 7.583130 6.633869 7.641641 38 H 6.927638 5.443334 7.822253 6.537971 7.659999 39 H 8.748915 7.038410 9.653257 8.127761 9.384961 40 H 11.153724 10.296064 12.400279 11.631964 12.629326 41 H 11.172891 9.499180 12.119618 10.589289 11.862305 42 H 9.255658 8.802793 10.448098 10.048122 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878186 8.704725 10.699662 9.622156 10.589365 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323300 0.000000 34 H 10.012469 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705367 0.000000 36 H 9.931959 2.501675 4.732853 4.523240 1.773749 37 H 8.933278 2.490629 4.906050 4.844865 1.770905 38 H 8.844304 4.030105 2.545931 3.488702 3.450562 39 H 10.542762 4.290548 4.498923 4.655665 3.447039 40 H 13.988728 4.534112 6.139671 4.712855 6.466365 41 H 13.013032 5.789951 6.570626 6.213114 5.494927 42 H 12.133748 4.677717 3.659833 2.547631 6.693046 43 H 6.614759 5.160042 4.578959 5.160184 5.955493 44 H 11.640445 6.868876 4.780296 5.185987 7.113025 45 H 4.581576 6.831971 5.837648 6.879637 6.722816 46 H 4.597807 5.565693 4.765187 6.144760 3.667604 47 H 2.672106 8.948540 7.712240 9.010730 8.191813 48 H 2.672910 8.043443 6.955029 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081214 4.623946 2.399954 0.000000 40 H 4.984018 6.207752 6.003289 4.952618 0.000000 41 H 4.463301 6.231764 4.737225 2.503025 4.298581 42 H 6.173219 6.984111 4.554734 5.285817 4.175735 43 H 6.857831 5.701226 6.556697 8.253485 9.349842 44 H 7.131560 8.289166 3.756420 4.580513 6.634635 45 H 8.023235 6.800249 7.375098 9.220794 11.163541 46 H 5.405849 4.700760 4.634039 6.056388 9.559685 47 H 9.731611 8.533188 8.814930 10.696014 13.291148 48 H 7.733391 6.992160 6.707755 8.142552 11.996414 41 42 43 44 45 41 H 0.000000 42 H 6.056182 0.000000 43 H 10.419717 7.490143 0.000000 44 H 5.487888 4.162592 9.281937 0.000000 45 H 11.585917 9.171736 2.222611 10.194671 0.000000 46 H 8.502180 8.314996 4.795159 8.049608 4.295394 47 H 13.159664 11.215450 4.679584 11.567091 2.457524 48 H 10.561624 10.547254 6.336933 9.744520 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933555 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3780694879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000000955 -0.000004728 -0.000002170 2 9 -0.000000683 -0.000003257 -0.000003118 3 9 0.000000483 0.000002505 -0.000004251 4 8 0.000000520 0.000002185 0.000000625 5 7 -0.000000490 -0.000001517 0.000003061 6 7 0.000000020 -0.000000362 -0.000001030 7 7 -0.000000140 0.000000391 0.000004639 8 7 -0.000000589 -0.000001720 0.000005201 9 7 0.000000706 0.000003285 0.000004667 10 6 -0.000000029 0.000000151 -0.000000700 11 6 -0.000000112 -0.000000504 -0.000002901 12 6 -0.000000419 -0.000001996 0.000001246 13 6 0.000000010 0.000000693 -0.000001613 14 6 0.000000413 0.000001719 -0.000004476 15 6 -0.000000359 -0.000001614 -0.000001934 16 6 -0.000000040 -0.000000947 -0.000002691 17 6 0.000000764 0.000003119 -0.000001332 18 6 -0.000000361 -0.000001857 -0.000000387 19 6 0.000000036 -0.000000413 -0.000003536 20 6 0.000000857 0.000003769 -0.000002370 21 6 -0.000000473 -0.000002894 0.000003283 22 6 -0.000000890 -0.000004284 -0.000000893 23 6 0.000000435 0.000001945 -0.000003368 24 6 -0.000000148 -0.000000804 0.000000694 25 6 0.000000332 0.000000275 0.000005236 26 6 -0.000000467 -0.000002204 0.000001300 27 6 0.000000414 0.000001721 0.000001077 28 6 -0.000000286 -0.000001158 0.000002187 29 6 0.000000700 0.000002756 0.000002286 30 6 0.000000364 0.000001355 0.000002670 31 6 0.000000055 0.000002308 0.000004016 32 1 -0.000000346 -0.000001875 -0.000003916 33 1 -0.000000489 -0.000002181 0.000002160 34 1 -0.000000765 -0.000003733 0.000000235 35 1 0.000000680 0.000003096 -0.000003368 36 1 0.000000599 0.000002502 -0.000005099 37 1 0.000000329 0.000001228 -0.000006057 38 1 0.000000476 0.000002208 0.000002221 39 1 0.000000915 0.000004479 -0.000000569 40 1 -0.000000349 -0.000001809 -0.000004477 41 1 0.000001168 0.000005579 -0.000002152 42 1 -0.000000929 -0.000004299 0.000002154 43 1 -0.000001212 -0.000005804 -0.000000553 44 1 0.000000185 0.000001665 0.000006958 45 1 -0.000000895 -0.000004178 0.000001020 46 1 0.000000589 0.000002823 0.000000654 47 1 -0.000000556 -0.000002322 0.000002838 48 1 0.000000933 0.000004703 0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006958 RMS 0.000002409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000051 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 3.41D-11 DEPred=-1.50D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00259 0.00278 0.00485 0.00514 Eigenvalues --- 0.00695 0.00994 0.01314 0.01510 0.01562 Eigenvalues --- 0.01585 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02245 0.02258 0.02266 0.02275 0.02381 Eigenvalues --- 0.02386 0.02460 0.03121 0.03908 0.03953 Eigenvalues --- 0.04849 0.04933 0.05381 0.05525 0.05635 Eigenvalues --- 0.05683 0.05896 0.06328 0.06464 0.06506 Eigenvalues --- 0.07175 0.08325 0.08332 0.09418 0.12097 Eigenvalues --- 0.14550 0.15683 0.15883 0.15962 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16011 Eigenvalues --- 0.16025 0.16069 0.16174 0.16407 0.17180 Eigenvalues --- 0.17683 0.19109 0.20115 0.21128 0.22019 Eigenvalues --- 0.22441 0.22882 0.23430 0.23862 0.24119 Eigenvalues --- 0.24252 0.24524 0.24744 0.24948 0.24977 Eigenvalues --- 0.25112 0.25706 0.26075 0.26737 0.26928 Eigenvalues --- 0.27777 0.28450 0.29784 0.31180 0.32091 Eigenvalues --- 0.32883 0.33368 0.33555 0.34156 0.34387 Eigenvalues --- 0.34436 0.34519 0.34588 0.34912 0.35348 Eigenvalues --- 0.35372 0.35388 0.35429 0.35504 0.35582 Eigenvalues --- 0.35679 0.35845 0.35945 0.36438 0.36604 Eigenvalues --- 0.37467 0.41333 0.41545 0.41930 0.42280 Eigenvalues --- 0.43090 0.43306 0.44971 0.45401 0.46175 Eigenvalues --- 0.46526 0.46753 0.47076 0.47350 0.47459 Eigenvalues --- 0.47964 0.48840 0.50353 0.51000 0.51283 Eigenvalues --- 0.52423 0.53024 0.54445 0.55441 0.59756 Eigenvalues --- 0.63450 0.63783 1.22325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.75102149D-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= 1.05347504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92140 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62221 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 -0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 -0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 -0.00000 0.00000 -0.00000 -0.00000 1.89478 A25 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A26 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A27 2.14236 -0.00000 0.00000 -0.00000 -0.00000 2.14236 A28 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 -0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A38 2.18474 0.00000 0.00000 0.00000 0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 0.00000 0.00000 0.00000 0.00000 2.16079 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A44 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A45 2.00053 -0.00000 0.00000 -0.00000 -0.00000 2.00053 A46 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A47 2.20277 -0.00000 0.00000 0.00000 0.00000 2.20277 A48 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 A51 2.06748 -0.00000 0.00000 -0.00000 -0.00000 2.06748 A52 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A53 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21476 -0.00000 0.00000 -0.00000 -0.00000 2.21476 A57 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A58 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24940 A60 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A61 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A65 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A66 2.01723 -0.00000 0.00000 -0.00000 -0.00000 2.01723 A67 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A68 2.15093 0.00000 0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A78 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A79 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A82 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A83 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 -0.00000 0.00000 0.00000 0.00000 -2.86516 D6 -0.79004 -0.00000 0.00000 0.00000 0.00000 -0.79004 D7 1.33508 0.00000 0.00000 0.00000 0.00000 1.33508 D8 3.00412 0.00000 0.00000 0.00000 0.00000 3.00412 D9 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D10 -1.03544 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 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=-1.268867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591838 2 9 0 -3.556552 -1.010148 1.735123 3 9 0 -6.955986 -0.992607 -1.492281 4 8 0 -0.810348 0.375869 -1.215157 5 7 0 -2.234205 1.998537 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016909 2.782175 -0.242907 8 7 0 -3.910029 3.419715 0.835978 9 7 0 8.776989 0.626064 -1.724457 10 6 0 -1.520687 -0.153896 -0.118122 11 6 0 -0.845423 -1.511496 0.243055 12 6 0 -1.408712 0.829656 1.069321 13 6 0 -2.986976 -0.390777 -0.483434 14 6 0 -0.756463 -2.418301 -0.979560 15 6 0 0.511060 -1.322071 0.856881 16 6 0 -3.938721 -0.806481 0.447398 17 6 0 -3.444717 -0.188198 -1.787161 18 6 0 2.681739 -0.902561 1.038561 19 6 0 -5.273683 -1.015079 0.143694 20 6 0 -4.773784 -0.386279 -2.145971 21 6 0 -3.370223 2.384591 1.459889 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667854 -0.797327 -1.168814 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050683 3.614682 -0.193373 26 6 0 5.137212 -0.466870 1.266041 27 6 0 4.110797 -0.365979 -0.916623 28 6 0 6.366093 -0.158245 0.710326 29 6 0 5.335815 -0.057067 -1.483571 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366487 -1.251183 32 1 0 -1.489987 -1.978026 0.997378 33 1 0 -0.365309 1.144771 1.163338 34 1 0 -1.726591 0.376679 2.009523 35 1 0 -0.106979 -1.970780 -1.733040 36 1 0 -1.745218 -2.573820 -1.418872 37 1 0 -0.345586 -3.392026 -0.703851 38 1 0 -1.053000 1.316759 -1.281915 39 1 0 -2.721947 0.128305 -2.531708 40 1 0 -5.976942 -1.332628 0.903275 41 1 0 -5.118393 -0.226947 -3.160979 42 1 0 -3.747893 1.890711 2.344893 43 1 0 3.078123 -1.066767 3.217292 44 1 0 -3.176132 4.395600 -0.930133 45 1 0 5.071504 -0.627014 2.338060 46 1 0 3.224036 -0.448710 -1.535630 47 1 0 7.247603 -0.076657 1.337498 48 1 0 5.420539 0.103947 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414182 0.000000 3 F 8.733563 4.687494 0.000000 4 O 4.510699 4.262257 6.302252 0.000000 5 N 4.898789 3.404075 6.059637 2.986159 0.000000 6 N 2.573922 5.375227 8.717594 3.126334 4.925417 7 N 5.813823 4.545857 6.340693 2.862056 1.360678 8 N 6.981172 4.533994 5.845275 4.804182 2.197335 9 N 9.353788 12.913642 15.817728 9.604115 11.390687 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376104 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420924 2.836948 14 C 3.989004 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987049 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306661 17 C 6.197942 3.618646 3.614282 2.754135 3.631992 18 C 2.544736 6.277982 9.964889 4.348368 5.711320 19 C 6.517211 2.341198 2.346713 4.868529 4.337787 20 C 7.357226 4.115065 2.357318 4.141993 4.593565 21 C 5.756458 3.410971 5.742689 4.212338 1.346829 22 C 1.711814 5.997100 10.128643 5.040385 5.786802 23 C 7.468171 3.596629 1.342405 4.997389 4.865639 24 C 3.978107 7.663871 11.126524 5.173580 6.745749 25 C 6.934610 5.036274 6.177837 4.068544 2.088798 26 C 4.693682 8.723344 12.414917 6.499233 7.784006 27 C 4.984017 8.138486 11.099447 4.985693 6.997426 28 C 6.068430 10.011735 13.528689 7.449434 8.867682 29 C 6.297452 9.504871 12.327355 6.167237 8.183341 30 C 6.767659 10.373043 13.498189 7.314678 9.055361 31 C 8.187460 11.765472 14.760714 8.550477 10.322596 32 H 2.794331 2.398281 6.086592 3.301219 4.048360 33 H 3.184369 3.892898 7.420090 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352322 2.058438 35 H 4.436618 4.985030 6.922693 2.503935 5.190613 36 H 4.849246 3.959001 5.445890 3.100992 5.126830 37 H 3.967074 4.683188 7.076455 3.830728 5.918900 38 H 5.103054 4.559034 6.342134 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334268 3.893363 40 H 6.935882 2.579583 2.610140 5.839555 5.010768 41 H 8.311069 5.198516 2.597602 4.765381 5.416960 42 H 5.621639 2.970423 5.773153 4.857764 2.131545 43 H 2.446015 6.798452 11.084626 6.070257 6.574977 44 H 7.890651 6.039074 6.605761 4.672944 3.129695 45 H 4.412252 8.657580 12.627973 6.944589 7.904878 46 H 4.920806 7.549133 10.194633 4.130241 6.439194 47 H 6.764689 10.851695 14.511670 8.464716 9.718574 48 H 7.126543 10.010973 12.470223 6.378746 8.587974 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106397 13.240874 0.000000 10 C 3.252826 2.980322 4.403402 10.451353 0.000000 11 C 2.487967 4.477069 5.836112 10.051422 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326636 4.136753 11.872867 1.529565 14 C 2.975195 5.401512 6.879214 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538358 16 C 5.544025 4.128963 4.244120 12.979153 2.567600 17 C 5.483450 3.639570 4.484909 12.248962 2.547305 18 C 1.377245 6.107106 7.885082 6.864622 4.422533 19 C 6.869267 5.017487 4.691078 14.269013 3.859426 20 C 6.818598 4.610977 4.911587 13.595072 3.840419 21 C 6.156638 2.211119 1.323684 12.680191 3.514942 22 C 2.317698 6.442955 7.920006 7.769773 4.745909 23 C 7.395065 5.196107 4.989247 14.525435 4.326309 24 C 2.450660 6.917626 8.860094 5.400709 5.556623 25 C 6.581959 1.328235 1.355009 12.295116 4.068013 26 C 3.741054 8.000917 9.856118 4.835862 6.807457 27 C 2.832078 6.921962 9.040837 4.838398 5.691766 28 C 4.876492 8.934733 10.881924 3.515072 7.930173 29 C 4.216659 7.978916 10.146623 3.516585 6.991813 30 C 5.076007 8.932991 11.023932 2.593315 8.019576 31 C 6.466955 10.101999 12.223041 1.169024 9.344294 32 H 3.324027 4.947269 5.917623 10.936200 2.138395 33 H 3.082474 2.717794 4.224639 9.601564 2.159531 34 H 4.035310 3.308193 3.924879 11.150337 2.202448 35 H 2.743218 5.334689 7.079581 9.255732 2.812045 36 H 4.020806 5.490300 6.759676 11.002250 2.756520 37 H 3.187912 6.412999 7.840673 10.020383 3.494200 38 H 3.837488 2.038652 4.131647 9.864157 1.932866 39 H 5.239734 3.574733 4.856565 11.537979 2.710732 40 H 7.610663 5.824705 5.182801 15.113568 4.721320 41 H 7.551749 5.214323 5.543822 13.995459 4.712516 42 H 6.455831 3.238475 2.154291 13.229951 3.899654 43 H 3.360469 7.262692 8.639065 7.730694 5.753901 44 H 7.313969 2.102193 2.147115 12.558561 4.908948 45 H 4.100026 8.278259 9.964949 5.639581 7.050791 46 H 2.451627 6.291046 8.454827 5.659160 4.960709 47 H 5.843661 9.823533 11.703371 3.494053 8.888628 48 H 4.848785 8.235669 10.466170 3.496466 7.360501 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457105 4.381534 2.451953 4.861688 5.836620 20 C 4.733453 4.810439 2.440642 4.650645 6.149993 21 C 4.799457 2.533355 3.409700 5.987522 5.400677 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079037 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016453 6.502186 6.177424 26 C 6.158707 6.675987 8.310769 6.601985 4.722294 27 C 5.217392 5.986526 7.111023 5.282633 4.125231 28 C 7.352251 7.845535 9.431810 7.661225 5.971380 29 C 6.580601 7.265823 8.389308 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914588 9.449818 10.781091 8.945363 7.717086 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455852 4.176183 2.635763 34 H 2.731679 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902904 40 H 5.176907 5.056854 3.427819 5.654834 6.488176 41 H 5.612110 5.724822 3.426226 5.346686 7.002374 42 H 4.941362 2.867872 3.712630 6.210332 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457736 4.453936 4.810896 7.230940 7.034242 45 H 6.338879 6.762011 8.541414 6.941218 4.845064 46 H 4.566588 5.466474 6.299773 4.475809 3.721169 47 H 8.291782 8.707761 10.400052 8.655468 6.867537 48 H 7.049205 7.764559 8.672671 6.855188 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370562 0.000000 18 C 6.647495 6.784430 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395773 4.143444 6.899936 4.112577 4.759195 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777290 1.464054 9.278651 9.145672 25 C 4.554765 4.142140 7.401608 5.146847 4.773826 26 C 9.119105 9.113134 2.504181 10.485558 10.482183 27 C 8.176144 7.607578 2.480498 9.466471 8.969253 28 C 10.328530 10.123751 3.773090 11.685017 11.502491 29 C 9.503015 8.786758 3.757677 10.776235 10.136625 30 C 10.510861 9.986791 4.271323 11.827142 11.355029 31 C 11.859792 11.211330 5.695604 13.160988 12.568345 32 H 2.769710 3.844232 4.308319 3.996549 4.816392 33 H 4.133913 4.468222 3.673096 5.458642 5.721040 34 H 2.955270 4.205455 4.691759 4.242661 5.209187 35 H 4.559840 3.784313 4.074286 5.579455 4.945728 36 H 3.379039 2.952140 5.331982 4.161893 3.806077 37 H 4.573952 4.587231 4.289305 5.536637 5.542848 38 H 3.978198 2.870624 4.925268 5.028320 4.182244 39 H 3.351035 1.084860 6.558150 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303294 4.635477 7.130851 3.951827 5.138580 43 H 7.548256 8.268245 2.220575 8.899570 9.533106 44 H 5.435143 4.670957 8.140081 5.901549 5.186243 45 H 9.208201 9.472911 2.734155 10.582473 10.821007 46 H 7.440798 6.678578 2.669555 8.680560 8.021318 47 H 11.245389 11.140092 4.649580 12.613026 12.519752 48 H 9.870590 8.903090 4.627660 11.085673 10.214226 21 22 23 24 25 21 C 0.000000 22 C 6.809934 0.000000 23 C 4.723747 8.821393 0.000000 24 C 7.994653 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221771 8.219322 0.000000 26 C 8.974678 3.015109 11.080937 1.403912 9.264479 27 C 8.317397 3.777309 9.791408 1.403538 8.225299 28 C 10.090773 4.397875 12.196535 2.425970 10.184661 29 C 9.508983 4.954635 11.033032 2.425551 9.245523 30 C 10.342775 5.214096 12.184409 2.807395 10.184118 31 C 11.612957 6.614131 13.458569 4.231686 11.318551 32 H 4.773011 4.222400 4.851908 5.680348 5.927229 33 H 3.264139 3.768745 6.109637 4.733856 3.892603 34 H 2.652420 4.405135 5.197468 5.996659 4.134082 35 H 6.309739 4.890208 5.711275 4.853406 6.498719 36 H 5.959341 5.810170 4.313412 6.357848 6.442333 37 H 6.870190 4.718017 5.939292 5.299417 7.528087 38 H 3.745301 5.584020 5.077305 5.662172 3.233591 39 H 4.630760 7.201550 3.375299 7.383624 4.210784 40 H 4.574114 8.513536 2.162322 10.004162 5.851624 41 H 5.588261 9.380803 2.143820 9.809153 5.276384 42 H 1.081565 6.844437 4.822648 8.335341 3.146581 43 H 7.522067 1.080758 9.787882 2.939629 8.432725 44 H 3.129542 8.504320 5.764732 8.832265 1.080919 45 H 9.005759 2.708421 11.298716 2.163366 9.506317 46 H 7.777208 4.045942 8.906278 2.146337 7.595057 47 H 10.900043 5.056741 13.176114 3.410038 11.046458 48 H 9.928955 5.899843 11.210772 3.409734 9.468680 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425880 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715596 3.717512 2.451656 2.452292 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734603 5.161795 6.871305 6.399481 7.168846 34 H 6.955296 6.571832 8.213744 7.890972 8.637570 35 H 6.225574 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519056 5.390880 7.583131 6.633871 7.641641 38 H 6.927635 5.443330 7.822250 6.537968 7.659995 39 H 8.748915 7.038410 9.653257 8.127761 9.384960 40 H 11.153723 10.296063 12.400278 11.631963 12.629325 41 H 11.172891 9.499179 12.119618 10.589288 11.862304 42 H 9.255657 8.802792 10.448097 10.048121 10.819045 43 H 2.899501 4.318190 4.233324 5.311759 5.286022 44 H 9.878182 8.704720 10.699657 9.622151 10.589360 45 H 1.085905 3.403536 2.131952 3.872927 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785004 0.000000 33 H 8.493082 3.323298 0.000000 34 H 10.012470 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906049 4.844865 1.770905 38 H 8.844300 4.030105 2.545931 3.488702 3.450562 39 H 10.542761 4.290549 4.498924 4.655664 3.447040 40 H 13.988727 4.534110 6.139672 4.712854 6.466363 41 H 13.013031 5.789952 6.570627 6.213114 5.494927 42 H 12.133746 4.677720 3.659832 2.547631 6.693048 43 H 6.614758 5.160042 4.578957 5.160186 5.955493 44 H 11.640438 6.868879 4.780297 5.185988 7.113027 45 H 4.581576 6.831971 5.837648 6.879640 6.722816 46 H 4.597806 5.565694 4.765187 6.144761 3.667605 47 H 2.672106 8.948540 7.712240 9.010732 8.191812 48 H 2.672909 8.043443 6.955028 8.483797 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081216 4.623947 2.399956 0.000000 40 H 4.984015 6.207748 6.003291 4.952618 0.000000 41 H 4.463301 6.231764 4.737228 2.503026 4.298581 42 H 6.173222 6.984114 4.554734 5.285819 4.175744 43 H 6.857831 5.701226 6.556694 8.253485 9.349843 44 H 7.131564 8.289169 3.756422 4.580516 6.634645 45 H 8.023235 6.800249 7.375095 9.220794 11.163541 46 H 5.405850 4.700762 4.634035 6.056388 9.559683 47 H 9.731610 8.533189 8.814927 10.696013 13.291147 48 H 7.733391 6.992162 6.707751 8.142551 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056185 0.000000 43 H 10.419718 7.490143 0.000000 44 H 5.487895 4.162592 9.281934 0.000000 45 H 11.585918 9.171736 2.222611 10.194668 0.000000 46 H 8.502179 8.314994 4.795159 8.049603 4.295394 47 H 13.159663 11.215450 4.679584 11.567086 2.457524 48 H 10.561623 10.547252 6.336932 9.744514 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778335255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1519 407. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1526 399. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 -0.000004709 -0.000002169 2 9 -0.000000656 -0.000003255 -0.000002941 3 9 0.000000611 0.000002521 -0.000004212 4 8 0.000000362 0.000002148 0.000000559 5 7 -0.000000378 -0.000001684 0.000002978 6 7 -0.000000064 -0.000000374 -0.000001040 7 7 0.000000073 0.000000356 0.000004415 8 7 -0.000000417 -0.000001657 0.000004942 9 7 0.000000556 0.000003261 0.000004727 10 6 0.000000090 0.000000145 -0.000000590 11 6 -0.000000069 -0.000000518 -0.000002816 12 6 -0.000000450 -0.000002048 0.000001167 13 6 0.000000236 0.000000822 -0.000001658 14 6 0.000000412 0.000001713 -0.000004448 15 6 -0.000000309 -0.000001574 -0.000001981 16 6 -0.000000189 -0.000000935 -0.000002654 17 6 0.000000661 0.000003138 -0.000001450 18 6 -0.000000400 -0.000001862 -0.000000392 19 6 -0.000000079 -0.000000414 -0.000003677 20 6 0.000000788 0.000003738 -0.000002278 21 6 -0.000000664 -0.000002659 0.000003203 22 6 -0.000000885 -0.000004303 -0.000000864 23 6 0.000000479 0.000001957 -0.000003377 24 6 -0.000000209 -0.000000809 0.000000712 25 6 -0.000000016 0.000000207 0.000005710 26 6 -0.000000576 -0.000002256 0.000001354 27 6 0.000000256 0.000001692 0.000001188 28 6 -0.000000306 -0.000001247 0.000002632 29 6 0.000000326 0.000002753 0.000002007 30 6 0.000000116 0.000001290 0.000002837 31 6 0.000000996 0.000002525 0.000003599 32 1 -0.000000342 -0.000001899 -0.000003927 33 1 -0.000000452 -0.000002146 0.000002153 34 1 -0.000000798 -0.000003708 0.000000256 35 1 0.000000701 0.000003108 -0.000003400 36 1 0.000000574 0.000002489 -0.000005117 37 1 0.000000330 0.000001230 -0.000006059 38 1 0.000000445 0.000002289 0.000002198 39 1 0.000000973 0.000004507 -0.000000596 40 1 -0.000000321 -0.000001807 -0.000004471 41 1 0.000001205 0.000005580 -0.000002128 42 1 -0.000000957 -0.000004402 0.000002245 43 1 -0.000001212 -0.000005810 -0.000000539 44 1 0.000000252 0.000001533 0.000007020 45 1 -0.000000874 -0.000004162 0.000001009 46 1 0.000000586 0.000002810 0.000000624 47 1 -0.000000444 -0.000002292 0.000002860 48 1 0.000000993 0.000004718 0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000050 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -2.59D-11 DEPred=-1.27D-12 R= 2.04D+01 Trust test= 2.04D+01 RLast= 9.22D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00259 0.00277 0.00485 0.00515 Eigenvalues --- 0.00693 0.00993 0.01313 0.01511 0.01560 Eigenvalues --- 0.01583 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02245 0.02258 0.02266 0.02275 0.02380 Eigenvalues --- 0.02387 0.02460 0.03121 0.03909 0.03952 Eigenvalues --- 0.04859 0.04935 0.05383 0.05525 0.05635 Eigenvalues --- 0.05683 0.05895 0.06328 0.06478 0.06532 Eigenvalues --- 0.07180 0.08325 0.08341 0.09419 0.12092 Eigenvalues --- 0.14544 0.15684 0.15884 0.15963 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16025 0.16070 0.16168 0.16420 0.17181 Eigenvalues --- 0.17738 0.19110 0.20069 0.21132 0.22021 Eigenvalues --- 0.22436 0.22892 0.23429 0.23859 0.24128 Eigenvalues --- 0.24263 0.24525 0.24752 0.24946 0.24975 Eigenvalues --- 0.25112 0.25704 0.26078 0.26742 0.26961 Eigenvalues --- 0.27775 0.28459 0.29782 0.31178 0.32111 Eigenvalues --- 0.32898 0.33404 0.33541 0.34149 0.34387 Eigenvalues --- 0.34439 0.34519 0.34587 0.34912 0.35349 Eigenvalues --- 0.35372 0.35391 0.35433 0.35503 0.35582 Eigenvalues --- 0.35679 0.35851 0.35945 0.36440 0.36597 Eigenvalues --- 0.37475 0.41317 0.41538 0.42064 0.42285 Eigenvalues --- 0.43076 0.43321 0.44982 0.45414 0.46177 Eigenvalues --- 0.46405 0.46748 0.47078 0.47357 0.47455 Eigenvalues --- 0.47966 0.48851 0.50411 0.51052 0.51234 Eigenvalues --- 0.52427 0.53021 0.54462 0.55418 0.59725 Eigenvalues --- 0.63473 0.63760 1.22348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.61038837D-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= 1.04717157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62221 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.160125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474087 2.591837 2 9 0 -3.556552 -1.010144 1.735125 3 9 0 -6.955986 -0.992605 -1.492279 4 8 0 -0.810350 0.375871 -1.215159 5 7 0 -2.234206 1.998536 0.848028 6 7 0 1.595320 -1.030812 0.201872 7 7 0 -2.016913 2.782175 -0.242907 8 7 0 -3.910033 3.419711 0.835979 9 7 0 8.776992 0.626062 -1.724456 10 6 0 -1.520687 -0.153895 -0.118122 11 6 0 -0.845423 -1.511495 0.243053 12 6 0 -1.408711 0.829657 1.069320 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756461 -2.418299 -0.979563 15 6 0 0.511061 -1.322070 0.856880 16 6 0 -3.938721 -0.806479 0.447399 17 6 0 -3.444718 -0.188197 -1.787161 18 6 0 2.681739 -0.902561 1.038561 19 6 0 -5.273683 -1.015077 0.143696 20 6 0 -4.773785 -0.386278 -2.145970 21 6 0 -3.370224 2.384587 1.459890 22 6 0 2.405881 -1.105397 2.371930 23 6 0 -5.667854 -0.797325 -1.168812 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050688 3.614679 -0.193372 26 6 0 5.137212 -0.466868 1.266042 27 6 0 4.110799 -0.365982 -0.916623 28 6 0 6.366093 -0.158244 0.710328 29 6 0 5.335818 -0.057071 -1.483571 30 6 0 6.477002 0.049791 -0.674103 31 6 0 7.740051 0.366485 -1.251182 32 1 0 -1.489986 -1.978026 0.997376 33 1 0 -0.365308 1.144774 1.163335 34 1 0 -1.726588 0.376680 2.009523 35 1 0 -0.106978 -1.970777 -1.733042 36 1 0 -1.745217 -2.573819 -1.418875 37 1 0 -0.345585 -3.392025 -0.703854 38 1 0 -1.053003 1.316760 -1.281917 39 1 0 -2.721948 0.128305 -2.531709 40 1 0 -5.976941 -1.332624 0.903277 41 1 0 -5.118394 -0.226947 -3.160978 42 1 0 -3.747893 1.890706 2.344894 43 1 0 3.078123 -1.066768 3.217292 44 1 0 -3.176140 4.395597 -0.930132 45 1 0 5.071503 -0.627010 2.338061 46 1 0 3.224038 -0.448715 -1.535631 47 1 0 7.247603 -0.076654 1.337500 48 1 0 5.420542 0.103941 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414181 0.000000 3 F 8.733561 4.687493 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898788 3.404070 6.059634 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126337 4.925418 7 N 5.813823 4.545853 6.340689 2.862056 1.360678 8 N 6.981170 4.533986 5.845267 4.804182 2.197335 9 N 9.353789 12.913643 15.817731 9.604120 11.390691 10 C 3.773224 2.883129 5.668705 1.410219 2.464855 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504285 2.905406 6.376104 2.404746 1.447995 13 C 4.958493 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146436 6.381974 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987051 4.308479 16 C 5.197777 1.358591 3.591780 3.734803 3.306657 17 C 6.197941 3.618646 3.614282 2.754133 3.631991 18 C 2.544736 6.277981 9.964889 4.348371 5.711321 19 C 6.517210 2.341198 2.346713 4.868528 4.337783 20 C 7.357225 4.115065 2.357318 4.141992 4.593563 21 C 5.756456 3.410964 5.742684 4.212337 1.346829 22 C 1.711814 5.997099 10.128642 5.040387 5.786802 23 C 7.468169 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663871 11.126525 5.173584 6.745750 25 C 6.934610 5.036267 6.177830 4.068543 2.088798 26 C 4.693682 8.723343 12.414918 6.499235 7.784006 27 C 4.984017 8.138488 11.099449 4.985698 6.997430 28 C 6.068430 10.011735 13.528690 7.449438 8.867683 29 C 6.297452 9.504872 12.327358 6.167241 8.183345 30 C 6.767659 10.373044 13.498191 7.314681 9.055364 31 C 8.187460 11.765473 14.760717 8.550482 10.322600 32 H 2.794331 2.398283 6.086591 3.301219 4.048359 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145127 2.312432 6.440820 3.352322 2.058437 35 H 4.436618 4.985033 6.922695 2.503935 5.190613 36 H 4.849246 3.959006 5.445892 3.100991 5.126830 37 H 3.967074 4.683192 7.076457 3.830728 5.918899 38 H 5.103056 4.559033 6.342132 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893363 40 H 6.935880 2.579583 2.610140 5.839554 5.010763 41 H 8.311068 5.198516 2.597602 4.765379 5.416959 42 H 5.621636 2.970415 5.773149 4.857763 2.131545 43 H 2.446015 6.798451 11.084624 6.070259 6.574978 44 H 7.890651 6.039068 6.605752 4.672943 3.129695 45 H 4.412252 8.657578 12.627972 6.944591 7.904877 46 H 4.920806 7.549135 10.194636 4.130246 6.439200 47 H 6.764689 10.851694 14.511670 8.464719 9.718575 48 H 7.126543 10.010975 12.470226 6.378751 8.587979 6 7 8 9 10 6 N 0.000000 7 N 5.271141 0.000000 8 N 7.107613 2.270320 0.000000 9 N 7.617899 11.106404 13.240881 0.000000 10 C 3.252827 2.980321 4.403401 10.451356 0.000000 11 C 2.487967 4.477069 5.836111 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563862 1.545941 13 C 4.677257 3.326633 4.136749 11.872870 1.529565 14 C 2.975195 5.401512 6.879213 10.035424 2.540403 15 C 1.299802 4.944189 6.483131 8.876043 2.538358 16 C 5.544025 4.128958 4.244113 12.979156 2.567600 17 C 5.483451 3.639568 4.484906 12.248965 2.547305 18 C 1.377245 6.107108 7.885083 6.864623 4.422533 19 C 6.869268 5.017482 4.691069 14.269016 3.859425 20 C 6.818599 4.610974 4.911582 13.595075 3.840419 21 C 6.156639 2.211119 1.323684 12.680195 3.514940 22 C 2.317698 6.442957 7.920007 7.769774 4.745909 23 C 7.395065 5.196103 4.989239 14.525438 4.326309 24 C 2.450660 6.917630 8.860097 5.400710 5.556624 25 C 6.581961 1.328235 1.355009 12.295124 4.068012 26 C 3.741054 8.000920 9.856120 4.835863 6.807458 27 C 2.832078 6.921968 9.040843 4.838399 5.691768 28 C 4.876492 8.934737 10.881927 3.515073 7.930173 29 C 4.216659 7.978923 10.146629 3.516586 6.991815 30 C 5.076007 8.932997 11.023937 2.593316 8.019577 31 C 6.466956 10.102006 12.223047 1.169024 9.344296 32 H 3.324027 4.947269 5.917621 10.936201 2.138396 33 H 3.082475 2.717793 4.224639 9.601565 2.159531 34 H 4.035308 3.308192 3.924879 11.150336 2.202449 35 H 2.743218 5.334689 7.079580 9.255732 2.812045 36 H 4.020806 5.490299 6.759674 11.002250 2.756520 37 H 3.187911 6.412998 7.840671 10.020382 3.494200 38 H 3.837491 2.038652 4.131647 9.864163 1.932866 39 H 5.239735 3.574732 4.856564 11.537983 2.710731 40 H 7.610664 5.824700 5.182791 15.113570 4.721320 41 H 7.551749 5.214320 5.543818 13.995463 4.712516 42 H 6.455830 3.238475 2.154291 13.229954 3.899653 43 H 3.360469 7.262694 8.639066 7.730695 5.753901 44 H 7.313972 2.102193 2.147114 12.558572 4.908947 45 H 4.100026 8.278260 9.964948 5.639582 7.050791 46 H 2.451627 6.291053 8.454834 5.659161 4.960712 47 H 5.843661 9.823536 11.703373 3.494054 8.888628 48 H 4.848785 8.235678 10.466178 3.496467 7.360504 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841999 4.498229 17 C 3.553761 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442219 5.891751 4.265150 2.218297 19 C 4.457106 4.381533 2.451953 4.861691 5.836620 20 C 4.733453 4.810438 2.440642 4.650646 6.149992 21 C 4.799456 2.533355 3.409696 5.987521 5.400676 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610424 7.042696 5.291549 3.578411 25 C 5.597439 3.470854 4.016449 6.502185 6.177425 26 C 6.158707 6.675985 8.310769 6.601985 4.722294 27 C 5.217392 5.986528 7.111025 5.282631 4.125231 28 C 7.352251 7.845534 9.431810 7.661225 5.971380 29 C 6.580601 7.265825 8.389310 6.553266 5.509647 30 C 7.542989 8.113703 9.476145 7.649037 6.310179 31 C 8.914589 9.449820 10.781094 8.945363 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731679 1.090970 2.896964 4.205673 3.036677 35 H 2.158979 4.170153 3.514586 1.090796 2.740526 36 H 2.167987 4.229421 2.680055 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219884 2.427368 2.700649 3.758992 3.739541 39 H 3.729557 3.896652 2.129581 3.571763 4.902903 40 H 5.176908 5.056853 3.427819 5.654837 6.488176 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941360 2.867871 3.712627 6.210330 5.538484 43 H 4.943489 5.323710 7.137069 5.843309 3.496646 44 H 6.457735 4.453935 4.810892 7.230938 7.034243 45 H 6.338879 6.762008 8.541413 6.941219 4.845064 46 H 4.566588 5.466477 6.299775 4.475807 3.721169 47 H 8.291782 8.707760 10.400052 8.655469 6.867537 48 H 7.049205 7.764562 8.672674 6.855186 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784430 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756713 1.390827 8.123585 2.426491 0.000000 21 C 3.395766 4.143442 6.899937 4.112571 4.759192 22 C 6.636802 7.236629 1.376632 7.996805 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777291 1.464054 9.278652 9.145674 25 C 4.554759 4.142136 7.401611 5.146840 4.773821 26 C 9.119104 9.113135 2.504181 10.485558 10.482184 27 C 8.176146 7.607580 2.480498 9.466473 8.969255 28 C 10.328530 10.123752 3.773090 11.685017 11.502492 29 C 9.503016 8.786761 3.757677 10.776237 10.136628 30 C 10.510863 9.986794 4.271324 11.827144 11.355032 31 C 11.859794 11.211333 5.695605 13.160990 12.568348 32 H 2.769711 3.844231 4.308319 3.996549 4.816391 33 H 4.133912 4.468222 3.673097 5.458641 5.721040 34 H 2.955271 4.205456 4.691756 4.242662 5.209188 35 H 4.559843 3.784313 4.074286 5.579458 4.945729 36 H 3.379043 2.952140 5.331982 4.161896 3.806078 37 H 4.573954 4.587231 4.289304 5.536640 5.542848 38 H 3.978196 2.870622 4.925272 5.028318 4.182242 39 H 3.351036 1.084860 6.558151 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884518 3.400902 1.083689 42 H 3.303288 4.635475 7.130850 3.951820 5.138577 43 H 7.548255 8.268245 2.220575 8.899569 9.533105 44 H 5.435136 4.670953 8.140084 5.901540 5.186237 45 H 9.208200 9.472911 2.734155 10.582472 10.821007 46 H 7.440801 6.678581 2.669555 8.680563 8.021321 47 H 11.245389 11.140093 4.649581 12.613026 12.519753 48 H 9.870592 8.903094 4.627660 11.085676 10.214230 21 22 23 24 25 21 C 0.000000 22 C 6.809934 0.000000 23 C 4.723743 8.821392 0.000000 24 C 7.994655 2.533732 9.796694 0.000000 25 C 2.085307 7.657287 5.221764 8.219326 0.000000 26 C 8.974678 3.015108 11.080937 1.403912 9.264482 27 C 8.317401 3.777309 9.791410 1.403538 8.225306 28 C 10.090774 4.397875 12.196536 2.425970 10.184665 29 C 9.508987 4.954635 11.033034 2.425551 9.245531 30 C 10.342778 5.214096 12.184411 2.807395 10.184125 31 C 11.612961 6.614132 13.458571 4.231687 11.318559 32 H 4.773009 4.222400 4.851908 5.680348 5.927228 33 H 3.264139 3.768747 6.109636 4.733857 3.892603 34 H 2.652420 4.405132 5.197469 5.996656 4.134081 35 H 6.309738 4.890208 5.711277 4.853405 6.498718 36 H 5.959340 5.810170 4.313415 6.357848 6.442331 37 H 6.870188 4.718016 5.939293 5.299416 7.528086 38 H 3.745301 5.584024 5.077302 5.662176 3.233591 39 H 4.630759 7.201550 3.375299 7.383625 4.210783 40 H 4.574107 8.513535 2.162322 10.004162 5.851616 41 H 5.588259 9.380803 2.143820 9.809154 5.276380 42 H 1.081566 6.844435 4.822644 8.335341 3.146581 43 H 7.522067 1.080758 9.787881 2.939629 8.432728 44 H 3.129542 8.504323 5.764724 8.832271 1.080919 45 H 9.005758 2.708421 11.298715 2.163366 9.506318 46 H 7.777213 4.045942 8.906280 2.146337 7.595066 47 H 10.900043 5.056741 13.176115 3.410039 11.046462 48 H 9.928961 5.899843 11.210776 3.409734 9.468690 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451657 2.452293 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734602 5.161797 6.871305 6.399483 7.168847 34 H 6.955292 6.571831 8.213741 7.890971 8.637568 35 H 6.225574 4.586017 7.152341 5.774819 6.967986 36 H 7.682177 6.278513 8.727076 7.515268 8.662730 37 H 6.519056 5.390877 7.583131 6.633868 7.641640 38 H 6.927639 5.443336 7.822254 6.537974 7.660001 39 H 8.748916 7.038413 9.653259 8.127764 9.384963 40 H 11.153723 10.296064 12.400278 11.631965 12.629327 41 H 11.172892 9.499182 12.119619 10.589291 11.862307 42 H 9.255656 8.802794 10.448096 10.048123 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878186 8.704729 10.699663 9.622160 10.589368 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157861 48 H 3.872097 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323300 0.000000 34 H 10.012470 2.573920 1.777382 0.000000 35 H 8.201880 3.060710 4.261736 4.705367 0.000000 36 H 9.931959 2.501676 4.732852 4.523240 1.773749 37 H 8.933278 2.490629 4.906050 4.844865 1.770905 38 H 8.844306 4.030105 2.545931 3.488702 3.450562 39 H 10.542765 4.290548 4.498923 4.655665 3.447040 40 H 13.988729 4.534111 6.139671 4.712855 6.466366 41 H 13.013035 5.789951 6.570626 6.213115 5.494928 42 H 12.133749 4.677717 3.659833 2.547631 6.693047 43 H 6.614759 5.160042 4.578959 5.160183 5.955493 44 H 11.640448 6.868877 4.780296 5.185987 7.113026 45 H 4.581577 6.831971 5.837646 6.879635 6.722816 46 H 4.597807 5.565693 4.765189 6.144761 3.667603 47 H 2.672107 8.948540 7.712239 9.010729 8.191813 48 H 2.672910 8.043443 6.955030 8.483797 5.960762 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954051 4.796587 0.000000 39 H 3.081214 4.623946 2.399955 0.000000 40 H 4.984019 6.207752 6.003289 4.952618 0.000000 41 H 4.463301 6.231764 4.737226 2.503026 4.298581 42 H 6.173221 6.984112 4.554734 5.285818 4.175737 43 H 6.857831 5.701226 6.556697 8.253486 9.349841 44 H 7.131561 8.289167 3.756421 4.580515 6.634636 45 H 8.023236 6.800250 7.375097 9.220794 11.163540 46 H 5.405848 4.700758 4.634043 6.056391 9.559686 47 H 9.731611 8.533189 8.814931 10.696015 13.291147 48 H 7.733390 6.992158 6.707758 8.142555 11.996415 41 42 43 44 45 41 H 0.000000 42 H 6.056184 0.000000 43 H 10.419717 7.490141 0.000000 44 H 5.487890 4.162592 9.281937 0.000000 45 H 11.585918 9.171733 2.222611 10.194669 0.000000 46 H 8.502182 8.314998 4.795159 8.049613 4.295394 47 H 13.159665 11.215448 4.679584 11.567091 2.457524 48 H 10.561628 10.547256 6.336932 9.744526 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933555 0.0608058 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779543618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2319 1753. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 -0.000004739 -0.000002177 2 9 -0.000000623 -0.000003283 -0.000002926 3 9 0.000000631 0.000002521 -0.000004210 4 8 0.000000529 0.000002086 0.000000622 5 7 -0.000000278 -0.000001737 0.000003114 6 7 -0.000000148 -0.000000394 -0.000001025 7 7 -0.000000021 0.000000445 0.000004486 8 7 -0.000000262 -0.000001653 0.000004849 9 7 0.000000624 0.000003272 0.000004705 10 6 0.000000057 0.000000142 -0.000000663 11 6 -0.000000019 -0.000000477 -0.000002837 12 6 -0.000000416 -0.000002028 0.000001170 13 6 0.000000205 0.000000757 -0.000001594 14 6 0.000000422 0.000001728 -0.000004444 15 6 -0.000000297 -0.000001575 -0.000002023 16 6 -0.000000228 -0.000000966 -0.000002758 17 6 0.000000597 0.000003119 -0.000001516 18 6 -0.000000382 -0.000001872 -0.000000409 19 6 -0.000000072 -0.000000408 -0.000003668 20 6 0.000000789 0.000003734 -0.000002254 21 6 -0.000000709 -0.000002675 0.000003239 22 6 -0.000000908 -0.000004283 -0.000000831 23 6 0.000000435 0.000001965 -0.000003397 24 6 -0.000000146 -0.000000792 0.000000682 25 6 -0.000000161 0.000000309 0.000005621 26 6 -0.000000406 -0.000002206 0.000001305 27 6 0.000000398 0.000001728 0.000001081 28 6 -0.000000267 -0.000001169 0.000002224 29 6 0.000000667 0.000002774 0.000002220 30 6 0.000000264 0.000001322 0.000002783 31 6 0.000000270 0.000002354 0.000003910 32 1 -0.000000365 -0.000001874 -0.000003929 33 1 -0.000000479 -0.000002151 0.000002164 34 1 -0.000000787 -0.000003736 0.000000264 35 1 0.000000686 0.000003098 -0.000003389 36 1 0.000000575 0.000002498 -0.000005112 37 1 0.000000327 0.000001227 -0.000006063 38 1 0.000000438 0.000002281 0.000002229 39 1 0.000000950 0.000004484 -0.000000567 40 1 -0.000000320 -0.000001806 -0.000004469 41 1 0.000001202 0.000005581 -0.000002123 42 1 -0.000000936 -0.000004386 0.000002248 43 1 -0.000001195 -0.000005804 -0.000000525 44 1 0.000000263 0.000001567 0.000006992 45 1 -0.000000895 -0.000004177 0.000001034 46 1 0.000000570 0.000002812 0.000000634 47 1 -0.000000553 -0.000002316 0.000002824 48 1 0.000000950 0.000004702 0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000033 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 3.18D-12 DEPred=-1.16D-12 R=-2.74D+00 Trust test=-2.74D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00258 0.00279 0.00485 0.00515 Eigenvalues --- 0.00693 0.00994 0.01314 0.01510 0.01561 Eigenvalues --- 0.01585 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02266 0.02275 0.02379 Eigenvalues --- 0.02384 0.02460 0.03122 0.03909 0.03952 Eigenvalues --- 0.04856 0.04936 0.05383 0.05525 0.05635 Eigenvalues --- 0.05684 0.05896 0.06328 0.06490 0.06518 Eigenvalues --- 0.07179 0.08325 0.08348 0.09420 0.12096 Eigenvalues --- 0.14547 0.15677 0.15879 0.15963 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16025 0.16072 0.16164 0.16412 0.17191 Eigenvalues --- 0.17713 0.19099 0.20112 0.21125 0.22019 Eigenvalues --- 0.22437 0.22881 0.23428 0.23854 0.24112 Eigenvalues --- 0.24265 0.24529 0.24751 0.24944 0.24972 Eigenvalues --- 0.25113 0.25693 0.26082 0.26735 0.26931 Eigenvalues --- 0.27777 0.28449 0.29781 0.31172 0.32124 Eigenvalues --- 0.32895 0.33420 0.33533 0.34149 0.34388 Eigenvalues --- 0.34442 0.34519 0.34586 0.34911 0.35349 Eigenvalues --- 0.35373 0.35393 0.35435 0.35503 0.35583 Eigenvalues --- 0.35679 0.35858 0.35946 0.36435 0.36594 Eigenvalues --- 0.37476 0.41335 0.41526 0.42039 0.42284 Eigenvalues --- 0.43065 0.43395 0.44990 0.45407 0.46154 Eigenvalues --- 0.46286 0.46742 0.47060 0.47364 0.47466 Eigenvalues --- 0.47982 0.48851 0.50404 0.51047 0.51225 Eigenvalues --- 0.52408 0.53022 0.54475 0.55418 0.59689 Eigenvalues --- 0.63492 0.63753 1.22368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.27942338D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05718930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 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0.00000 0.00000 0.00233 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.633102D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474087 2.591839 2 9 0 -3.556553 -1.010148 1.735124 3 9 0 -6.955985 -0.992606 -1.492282 4 8 0 -0.810348 0.375869 -1.215156 5 7 0 -2.234205 1.998536 0.848027 6 7 0 1.595319 -1.030814 0.201873 7 7 0 -2.016908 2.782175 -0.242907 8 7 0 -3.910029 3.419715 0.835975 9 7 0 8.776988 0.626066 -1.724459 10 6 0 -1.520687 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408712 0.829656 1.069322 13 6 0 -2.986976 -0.390777 -0.483434 14 6 0 -0.756463 -2.418302 -0.979559 15 6 0 0.511060 -1.322071 0.856882 16 6 0 -3.938721 -0.806481 0.447398 17 6 0 -3.444717 -0.188198 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015079 0.143694 20 6 0 -4.773784 -0.386278 -2.145971 21 6 0 -3.370223 2.384591 1.459888 22 6 0 2.405881 -1.105396 2.371932 23 6 0 -5.667853 -0.797326 -1.168815 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050682 3.614682 -0.193374 26 6 0 5.137213 -0.466873 1.266040 27 6 0 4.110796 -0.365976 -0.916622 28 6 0 6.366093 -0.158248 0.710325 29 6 0 5.335814 -0.057064 -1.483571 30 6 0 6.476999 0.049794 -0.674104 31 6 0 7.740047 0.366488 -1.251185 32 1 0 -1.489987 -1.978026 0.997380 33 1 0 -0.365309 1.144771 1.163339 34 1 0 -1.726592 0.376679 2.009524 35 1 0 -0.106979 -1.970781 -1.733038 36 1 0 -1.745219 -2.573821 -1.418871 37 1 0 -0.345587 -3.392027 -0.703850 38 1 0 -1.052999 1.316758 -1.281914 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332628 0.903274 41 1 0 -5.118392 -0.226947 -3.160980 42 1 0 -3.747894 1.890711 2.344891 43 1 0 3.078124 -1.066766 3.217292 44 1 0 -3.176131 4.395599 -0.930134 45 1 0 5.071506 -0.627020 2.338059 46 1 0 3.224034 -0.448706 -1.535629 47 1 0 7.247604 -0.076661 1.337497 48 1 0 5.420537 0.103952 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733563 4.687493 0.000000 4 O 4.510699 4.262257 6.302252 0.000000 5 N 4.898789 3.404075 6.059637 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126334 4.925417 7 N 5.813823 4.545858 6.340693 2.862056 1.360678 8 N 6.981172 4.533994 5.845272 4.804182 2.197335 9 N 9.353788 12.913642 15.817726 9.604114 11.390686 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504286 2.905408 6.376104 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420924 2.836948 14 C 3.989004 4.146432 6.381972 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306661 17 C 6.197942 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277982 9.964889 4.348367 5.711320 19 C 6.517212 2.341198 2.346713 4.868529 4.337787 20 C 7.357227 4.115065 2.357318 4.141993 4.593564 21 C 5.756459 3.410971 5.742687 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040384 5.786802 23 C 7.468171 3.596629 1.342404 4.997389 4.865639 24 C 3.978107 7.663871 11.126523 5.173579 6.745748 25 C 6.934610 5.036275 6.177836 4.068544 2.088798 26 C 4.693682 8.723345 12.414917 6.499233 7.784007 27 C 4.984017 8.138486 11.099446 4.985691 6.997424 28 C 6.068430 10.011736 13.528689 7.449434 8.867683 29 C 6.297452 9.504870 12.327354 6.167235 8.183338 30 C 6.767659 10.373043 13.498188 7.314676 9.055361 31 C 8.187460 11.765472 14.760713 8.550476 10.322595 32 H 2.794332 2.398281 6.086592 3.301219 4.048360 33 H 3.184369 3.892898 7.420089 2.538998 2.078728 34 H 3.145131 2.312433 6.440819 3.352322 2.058438 35 H 4.436618 4.985030 6.922693 2.503935 5.190613 36 H 4.849246 3.959001 5.445890 3.100992 5.126830 37 H 3.967074 4.683187 7.076455 3.830728 5.918900 38 H 5.103054 4.559034 6.342134 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893362 40 H 6.935883 2.579583 2.610140 5.839555 5.010767 41 H 8.311069 5.198516 2.597602 4.765381 5.416959 42 H 5.621640 2.970422 5.773150 4.857763 2.131545 43 H 2.446015 6.798453 11.084626 6.070256 6.574977 44 H 7.890651 6.039075 6.605760 4.672944 3.129695 45 H 4.412252 8.657582 12.627973 6.944590 7.904881 46 H 4.920806 7.549132 10.194631 4.130237 6.439191 47 H 6.764689 10.851697 14.511670 8.464716 9.718576 48 H 7.126543 10.010972 12.470221 6.378744 8.587971 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106395 13.240872 0.000000 10 C 3.252826 2.980322 4.403402 10.451353 0.000000 11 C 2.487966 4.477069 5.836112 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326636 4.136752 11.872867 1.529565 14 C 2.975195 5.401512 6.879214 10.035425 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128963 4.244119 12.979153 2.567600 17 C 5.483450 3.639570 4.484907 12.248961 2.547305 18 C 1.377245 6.107105 7.885082 6.864623 4.422533 19 C 6.869267 5.017488 4.691077 14.269013 3.859426 20 C 6.818598 4.610977 4.911584 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680190 3.514941 22 C 2.317698 6.442954 7.920007 7.769774 4.745909 23 C 7.395065 5.196107 4.989245 14.525434 4.326309 24 C 2.450660 6.917625 8.860094 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295114 4.068013 26 C 3.741054 8.000918 9.856120 4.835862 6.807458 27 C 2.832078 6.921959 9.040834 4.838398 5.691764 28 C 4.876492 8.934733 10.881925 3.515073 7.930173 29 C 4.216659 7.978913 10.146620 3.516586 6.991812 30 C 5.076007 8.932990 11.023931 2.593315 8.019575 31 C 6.466955 10.101997 12.223040 1.169024 9.344294 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082474 2.717794 4.224639 9.601564 2.159531 34 H 4.035311 3.308193 3.924879 11.150337 2.202449 35 H 2.743218 5.334689 7.079580 9.255732 2.812045 36 H 4.020806 5.490300 6.759675 11.002250 2.756520 37 H 3.187912 6.412999 7.840672 10.020384 3.494200 38 H 3.837487 2.038652 4.131646 9.864155 1.932866 39 H 5.239734 3.574732 4.856563 11.537977 2.710732 40 H 7.610663 5.824706 5.182800 15.113568 4.721320 41 H 7.551748 5.214322 5.543819 13.995457 4.712516 42 H 6.455832 3.238475 2.154291 13.229952 3.899654 43 H 3.360469 7.262691 8.639066 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558558 4.908948 45 H 4.100026 8.278261 9.964953 5.639581 7.050792 46 H 2.451627 6.291041 8.454823 5.659160 4.960707 47 H 5.843661 9.823534 11.703373 3.494054 8.888628 48 H 4.848785 8.235665 10.466165 3.496466 7.360499 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799457 2.533356 3.409698 5.987522 5.400678 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079037 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016453 6.502186 6.177424 26 C 6.158707 6.675988 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111022 5.282633 4.125231 28 C 7.352251 7.845535 9.431810 7.661224 5.971380 29 C 6.580601 7.265822 8.389307 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914588 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700651 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902904 40 H 5.176907 5.056854 3.427819 5.654834 6.488177 41 H 5.612111 5.724822 3.426226 5.346687 7.002374 42 H 4.941362 2.867872 3.712628 6.210331 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457736 4.453936 4.810896 7.230939 7.034242 45 H 6.338879 6.762013 8.541414 6.941217 4.845064 46 H 4.566588 5.466471 6.299771 4.475810 3.721169 47 H 8.291782 8.707763 10.400052 8.655468 6.867537 48 H 7.049205 7.764557 8.672669 6.855189 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784429 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395771 4.143442 6.899937 4.112576 4.759193 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777289 1.464054 9.278651 9.145672 25 C 4.554765 4.142139 7.401608 5.146847 4.773824 26 C 9.119105 9.113134 2.504181 10.485559 10.482183 27 C 8.176143 7.607576 2.480498 9.466470 8.969251 28 C 10.328530 10.123751 3.773090 11.685017 11.502490 29 C 9.503014 8.786756 3.757677 10.776234 10.136623 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211329 5.695604 13.160988 12.568344 32 H 2.769711 3.844232 4.308319 3.996549 4.816393 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691759 4.242661 5.209187 35 H 4.559840 3.784313 4.074286 5.579455 4.945728 36 H 3.379039 2.952140 5.331982 4.161892 3.806077 37 H 4.573952 4.587232 4.289305 5.536637 5.542848 38 H 3.978198 2.870624 4.925267 5.028320 4.182244 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303292 4.635475 7.130852 3.951824 5.138577 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435143 4.670956 8.140080 5.901548 5.186242 45 H 9.208203 9.472911 2.734155 10.582475 10.821008 46 H 7.440797 6.678575 2.669555 8.680559 8.021315 47 H 11.245390 11.140092 4.649581 12.613027 12.519752 48 H 9.870588 8.903088 4.627660 11.085671 10.214224 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723745 8.821393 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221770 8.219321 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264480 27 C 8.317396 3.777309 9.791407 1.403538 8.225296 28 C 10.090775 4.397875 12.196535 2.425970 10.184661 29 C 9.508981 4.954635 11.033030 2.425551 9.245520 30 C 10.342775 5.214096 12.184408 2.807395 10.184117 31 C 11.612957 6.614132 13.458568 4.231686 11.318549 32 H 4.773011 4.222400 4.851909 5.680348 5.927229 33 H 3.264139 3.768745 6.109637 4.733856 3.892603 34 H 2.652420 4.405136 5.197467 5.996659 4.134082 35 H 6.309738 4.890208 5.711275 4.853405 6.498719 36 H 5.959340 5.810170 4.313412 6.357848 6.442332 37 H 6.870189 4.718017 5.939292 5.299417 7.528087 38 H 3.745300 5.584019 5.077305 5.662171 3.233591 39 H 4.630758 7.201549 3.375299 7.383623 4.210783 40 H 4.574113 8.513537 2.162322 10.004162 5.851624 41 H 5.588258 9.380803 2.143820 9.809152 5.276383 42 H 1.081566 6.844439 4.822646 8.335342 3.146581 43 H 7.522068 1.080758 9.787883 2.939630 8.432725 44 H 3.129542 8.504319 5.764731 8.832264 1.080919 45 H 9.005763 2.708421 11.298717 2.163366 9.506320 46 H 7.777205 4.045942 8.906276 2.146337 7.595053 47 H 10.900046 5.056742 13.176115 3.410038 11.046460 48 H 9.928952 5.899843 11.210770 3.409734 9.468675 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161793 6.871306 6.399480 7.168846 34 H 6.955297 6.571831 8.213746 7.890971 8.637570 35 H 6.225573 4.586018 7.152340 5.774820 6.967986 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390881 7.583131 6.633872 7.641642 38 H 6.927635 5.443327 7.822250 6.537965 7.659994 39 H 8.748915 7.038408 9.653256 8.127758 9.384959 40 H 11.153724 10.296062 12.400279 11.631962 12.629325 41 H 11.172891 9.499178 12.119617 10.589286 11.862303 42 H 9.255660 8.802791 10.448100 10.048120 10.819046 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878183 8.704716 10.699657 9.622147 10.589357 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323298 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501676 4.732852 4.523239 1.773749 37 H 8.933280 2.490629 4.906050 4.844865 1.770905 38 H 8.844298 4.030105 2.545930 3.488702 3.450562 39 H 10.542760 4.290550 4.498924 4.655664 3.447041 40 H 13.988727 4.534111 6.139672 4.712854 6.466363 41 H 13.013029 5.789953 6.570627 6.213113 5.494928 42 H 12.133747 4.677719 3.659833 2.547631 6.693048 43 H 6.614759 5.160043 4.578957 5.160187 5.955493 44 H 11.640436 6.868879 4.780297 5.185988 7.113026 45 H 4.581576 6.831971 5.837650 6.879642 6.722815 46 H 4.597807 5.565694 4.765184 6.144759 3.667606 47 H 2.672106 8.948540 7.712242 9.010734 8.191811 48 H 2.672910 8.043444 6.955026 8.483796 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081216 4.623948 2.399956 0.000000 40 H 4.984014 6.207748 6.003292 4.952618 0.000000 41 H 4.463301 6.231765 4.737228 2.503026 4.298581 42 H 6.173221 6.984113 4.554734 5.285817 4.175742 43 H 6.857832 5.701227 6.556693 8.253485 9.349844 44 H 7.131563 8.289168 3.756421 4.580515 6.634645 45 H 8.023234 6.800248 7.375096 9.220794 11.163543 46 H 5.405850 4.700765 4.634031 6.056385 9.559682 47 H 9.731610 8.533188 8.814927 10.696013 13.291148 48 H 7.733392 6.992164 6.707747 8.142548 11.996411 41 42 43 44 45 41 H 0.000000 42 H 6.056183 0.000000 43 H 10.419718 7.490145 0.000000 44 H 5.487894 4.162592 9.281933 0.000000 45 H 11.585918 9.171741 2.222611 10.194670 0.000000 46 H 8.502176 8.314992 4.795159 8.049597 4.295394 47 H 13.159663 11.215453 4.679584 11.567087 2.457524 48 H 10.561621 10.547250 6.336932 9.744508 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933551 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778526122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1641 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2712 41. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 -0.000004715 -0.000002164 2 9 -0.000000639 -0.000003266 -0.000002874 3 9 0.000000600 0.000002520 -0.000004216 4 8 0.000000352 0.000002163 0.000000580 5 7 -0.000000298 -0.000001657 0.000002893 6 7 -0.000000114 -0.000000383 -0.000001030 7 7 0.000000068 0.000000265 0.000004519 8 7 -0.000000408 -0.000001525 0.000004788 9 7 0.000000623 0.000003277 0.000004700 10 6 0.000000059 0.000000135 -0.000000580 11 6 -0.000000057 -0.000000504 -0.000002806 12 6 -0.000000457 -0.000001970 0.000001159 13 6 0.000000264 0.000000813 -0.000001656 14 6 0.000000413 0.000001720 -0.000004445 15 6 -0.000000274 -0.000001569 -0.000002017 16 6 -0.000000193 -0.000000912 -0.000002795 17 6 0.000000660 0.000003133 -0.000001425 18 6 -0.000000406 -0.000001864 -0.000000384 19 6 -0.000000089 -0.000000419 -0.000003656 20 6 0.000000799 0.000003741 -0.000002266 21 6 -0.000000586 -0.000002757 0.000003235 22 6 -0.000000866 -0.000004297 -0.000000864 23 6 0.000000477 0.000001958 -0.000003386 24 6 -0.000000191 -0.000000800 0.000000703 25 6 -0.000000127 0.000000211 0.000005805 26 6 -0.000000487 -0.000002233 0.000001351 27 6 0.000000300 0.000001698 0.000001142 28 6 -0.000000274 -0.000001200 0.000002416 29 6 0.000000510 0.000002768 0.000002092 30 6 0.000000227 0.000001315 0.000002816 31 6 0.000000572 0.000002419 0.000003780 32 1 -0.000000340 -0.000001894 -0.000003942 33 1 -0.000000493 -0.000002158 0.000002161 34 1 -0.000000792 -0.000003712 0.000000249 35 1 0.000000691 0.000003097 -0.000003398 36 1 0.000000583 0.000002489 -0.000005112 37 1 0.000000331 0.000001227 -0.000006063 38 1 0.000000448 0.000002267 0.000002190 39 1 0.000000963 0.000004499 -0.000000586 40 1 -0.000000318 -0.000001809 -0.000004460 41 1 0.000001210 0.000005582 -0.000002130 42 1 -0.000000971 -0.000004419 0.000002283 43 1 -0.000001218 -0.000005813 -0.000000543 44 1 0.000000267 0.000001541 0.000006999 45 1 -0.000000888 -0.000004170 0.000001008 46 1 0.000000584 0.000002812 0.000000633 47 1 -0.000000511 -0.000002308 0.000002844 48 1 0.000000962 0.000004708 0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002407 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 0.000000027 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00258 0.00279 0.00485 0.00515 Eigenvalues --- 0.00693 0.00993 0.01313 0.01511 0.01562 Eigenvalues --- 0.01583 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02266 0.02276 0.02377 Eigenvalues --- 0.02386 0.02460 0.03123 0.03910 0.03951 Eigenvalues --- 0.04860 0.04937 0.05384 0.05526 0.05635 Eigenvalues --- 0.05684 0.05896 0.06327 0.06498 0.06537 Eigenvalues --- 0.07183 0.08326 0.08356 0.09420 0.12097 Eigenvalues --- 0.14545 0.15680 0.15879 0.15964 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16026 0.16073 0.16161 0.16426 0.17188 Eigenvalues --- 0.17744 0.19098 0.20073 0.21137 0.22021 Eigenvalues --- 0.22433 0.22889 0.23429 0.23851 0.24112 Eigenvalues --- 0.24269 0.24532 0.24749 0.24945 0.24973 Eigenvalues --- 0.25114 0.25703 0.26086 0.26745 0.26961 Eigenvalues --- 0.27778 0.28453 0.29779 0.31170 0.32135 Eigenvalues --- 0.32911 0.33444 0.33523 0.34144 0.34389 Eigenvalues --- 0.34444 0.34518 0.34585 0.34911 0.35351 Eigenvalues --- 0.35373 0.35393 0.35433 0.35501 0.35582 Eigenvalues --- 0.35679 0.35868 0.35947 0.36440 0.36600 Eigenvalues --- 0.37478 0.41322 0.41522 0.42032 0.42282 Eigenvalues --- 0.43060 0.43390 0.44961 0.45418 0.46152 Eigenvalues --- 0.46279 0.46742 0.47053 0.47386 0.47478 Eigenvalues --- 0.47988 0.48864 0.50401 0.51022 0.51226 Eigenvalues --- 0.52400 0.53025 0.54502 0.55400 0.59624 Eigenvalues --- 0.63506 0.63775 1.22376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.73685727D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05424758D-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 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92140 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 -0.00000 0.00000 -0.00000 -0.00000 2.16079 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 -0.00000 0.00000 -0.00000 -0.00000 2.20277 A48 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A53 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A54 1.93264 -0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 0.00000 0.00000 0.00000 0.00000 2.21476 A57 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A59 2.24940 0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A61 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12303 -0.00000 0.00000 0.00000 0.00000 2.12303 A64 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 -0.00000 0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A72 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A73 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A74 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A75 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 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-1.03544 D11 1.04760 -0.00000 0.00000 -0.00000 -0.00000 1.04760 D12 3.10390 0.00000 0.00000 -0.00000 -0.00000 3.10389 D13 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 D14 -2.28452 -0.00000 0.00000 -0.00000 -0.00000 -2.28453 D15 -0.22823 0.00000 0.00000 -0.00000 -0.00000 -0.22823 D16 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D17 3.12609 -0.00000 0.00000 -0.00000 -0.00000 3.12609 D18 -2.99028 0.00000 0.00000 0.00000 0.00000 -2.99028 D19 0.15980 -0.00000 0.00000 0.00000 0.00000 0.15980 D20 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D21 3.12736 0.00000 0.00000 0.00000 0.00000 3.12736 D22 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D23 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D24 -0.00533 -0.00000 0.00000 -0.00000 -0.00000 -0.00533 D25 3.12731 0.00000 0.00000 0.00000 0.00000 3.12731 D26 0.01906 -0.00000 0.00000 -0.00000 -0.00000 0.01906 D27 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 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0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D103 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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=-4.464955D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474087 2.591839 2 9 0 -3.556553 -1.010146 1.735124 3 9 0 -6.955985 -0.992604 -1.492282 4 8 0 -0.810349 0.375869 -1.215157 5 7 0 -2.234206 1.998536 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016910 2.782174 -0.242907 8 7 0 -3.910032 3.419711 0.835975 9 7 0 8.776990 0.626065 -1.724458 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408711 0.829657 1.069322 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756462 -2.418301 -0.979559 15 6 0 0.511061 -1.322070 0.856882 16 6 0 -3.938721 -0.806479 0.447398 17 6 0 -3.444716 -0.188197 -1.787160 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015077 0.143694 20 6 0 -4.773783 -0.386277 -2.145971 21 6 0 -3.370225 2.384588 1.459888 22 6 0 2.405882 -1.105397 2.371931 23 6 0 -5.667853 -0.797324 -1.168814 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050685 3.614680 -0.193374 26 6 0 5.137213 -0.466872 1.266040 27 6 0 4.110797 -0.365979 -0.916623 28 6 0 6.366094 -0.158247 0.710326 29 6 0 5.335815 -0.057066 -1.483572 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366487 -1.251184 32 1 0 -1.489986 -1.978026 0.997379 33 1 0 -0.365309 1.144773 1.163339 34 1 0 -1.726591 0.376680 2.009524 35 1 0 -0.106979 -1.970779 -1.733039 36 1 0 -1.745218 -2.573820 -1.418871 37 1 0 -0.345586 -3.392026 -0.703851 38 1 0 -1.053000 1.316759 -1.281915 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332625 0.903275 41 1 0 -5.118391 -0.226946 -3.160979 42 1 0 -3.747896 1.890707 2.344891 43 1 0 3.078124 -1.066767 3.217292 44 1 0 -3.176135 4.395597 -0.930134 45 1 0 5.071506 -0.627017 2.338060 46 1 0 3.224035 -0.448709 -1.535629 47 1 0 7.247604 -0.076659 1.337497 48 1 0 5.420538 0.103948 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733564 4.687493 0.000000 4 O 4.510699 4.262257 6.302251 0.000000 5 N 4.898789 3.404072 6.059634 2.986159 0.000000 6 N 2.573922 5.375229 8.717594 3.126335 4.925417 7 N 5.813823 4.545855 6.340690 2.862056 1.360678 8 N 6.981172 4.533989 5.845266 4.804181 2.197335 9 N 9.353789 12.913643 15.817727 9.604116 11.390688 10 C 3.773224 2.883130 5.668706 1.410219 2.464855 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146435 6.381973 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277983 9.964889 4.348369 5.711321 19 C 6.517212 2.341198 2.346713 4.868528 4.337784 20 C 7.357226 4.115065 2.357318 4.141992 4.593562 21 C 5.756459 3.410966 5.742682 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040386 5.786803 23 C 7.468171 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663872 11.126524 5.173581 6.745750 25 C 6.934610 5.036270 6.177831 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499234 7.784008 27 C 4.984017 8.138487 11.099447 4.985693 6.997427 28 C 6.068430 10.011737 13.528689 7.449435 8.867684 29 C 6.297452 9.504872 12.327354 6.167237 8.183341 30 C 6.767659 10.373044 13.498189 7.314678 9.055362 31 C 8.187460 11.765474 14.760713 8.550478 10.322597 32 H 2.794332 2.398283 6.086593 3.301219 4.048360 33 H 3.184370 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985032 6.922693 2.503935 5.190613 36 H 4.849246 3.959003 5.445891 3.100992 5.126830 37 H 3.967074 4.683190 7.076456 3.830728 5.918899 38 H 5.103055 4.559034 6.342132 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893361 40 H 6.935883 2.579583 2.610140 5.839554 5.010764 41 H 8.311069 5.198516 2.597602 4.765379 5.416958 42 H 5.621640 2.970417 5.773146 4.857762 2.131545 43 H 2.446015 6.798454 11.084626 6.070257 6.574979 44 H 7.890651 6.039071 6.605754 4.672942 3.129695 45 H 4.412252 8.657582 12.627973 6.944590 7.904881 46 H 4.920806 7.549134 10.194632 4.130240 6.439194 47 H 6.764689 10.851697 14.511670 8.464717 9.718577 48 H 7.126543 10.010973 12.470222 6.378746 8.587974 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107613 2.270319 0.000000 9 N 7.617899 11.106398 13.240876 0.000000 10 C 3.252826 2.980322 4.403401 10.451354 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326634 4.136749 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128960 4.244114 12.979154 2.567600 17 C 5.483450 3.639568 4.484904 12.248961 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017484 4.691071 14.269014 3.859426 20 C 6.818598 4.610974 4.911580 13.595071 3.840419 21 C 6.156639 2.211119 1.323684 12.680193 3.514940 22 C 2.317698 6.442956 7.920009 7.769774 4.745909 23 C 7.395065 5.196104 4.989239 14.525435 4.326309 24 C 2.450660 6.917627 8.860096 5.400709 5.556623 25 C 6.581959 1.328235 1.355009 12.295118 4.068012 26 C 3.741054 8.000919 9.856121 4.835863 6.807458 27 C 2.832078 6.921962 9.040838 4.838399 5.691765 28 C 4.876492 8.934735 10.881927 3.515073 7.930173 29 C 4.216659 7.978917 10.146624 3.516586 6.991813 30 C 5.076007 8.932992 11.023935 2.593316 8.019576 31 C 6.466956 10.102000 12.223044 1.169024 9.344295 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082475 2.717793 4.224640 9.601565 2.159531 34 H 4.035310 3.308192 3.924879 11.150337 2.202449 35 H 2.743218 5.334689 7.079579 9.255732 2.812045 36 H 4.020805 5.490300 6.759673 11.002250 2.756520 37 H 3.187911 6.412998 7.840670 10.020383 3.494200 38 H 3.837489 2.038652 4.131646 9.864158 1.932866 39 H 5.239733 3.574731 4.856561 11.537978 2.710731 40 H 7.610664 5.824702 5.182793 15.113569 4.721320 41 H 7.551748 5.214320 5.543815 13.995457 4.712516 42 H 6.455832 3.238475 2.154291 13.229954 3.899652 43 H 3.360469 7.262693 8.639068 7.730695 5.753901 44 H 7.313969 2.102193 2.147114 12.558563 4.908947 45 H 4.100026 8.278261 9.964953 5.639581 7.050792 46 H 2.451627 6.291045 8.454827 5.659161 4.960709 47 H 5.843661 9.823535 11.703375 3.494054 8.888628 48 H 4.848785 8.235669 10.466170 3.496467 7.360501 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861690 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409696 5.987520 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597439 3.470855 4.016450 6.502184 6.177424 26 C 6.158707 6.675988 8.310769 6.601985 4.722294 27 C 5.217392 5.986526 7.111023 5.282632 4.125231 28 C 7.352251 7.845535 9.431810 7.661224 5.971380 29 C 6.580601 7.265823 8.389308 6.553266 5.509647 30 C 7.542989 8.113703 9.476143 7.649037 6.310179 31 C 8.914589 9.449819 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700650 3.758993 3.739540 39 H 3.729558 3.896651 2.129581 3.571764 4.902903 40 H 5.176908 5.056853 3.427819 5.654836 6.488177 41 H 5.612110 5.724821 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712625 6.210330 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810893 7.230938 7.034241 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466474 6.299772 4.475809 3.721169 47 H 8.291782 8.707763 10.400052 8.655468 6.867537 48 H 7.049205 7.764559 8.672670 6.855188 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395767 4.143440 6.899938 4.112571 4.759189 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554761 4.142136 7.401609 5.146842 4.773820 26 C 9.119106 9.113134 2.504181 10.485559 10.482183 27 C 8.176144 7.607577 2.480498 9.466471 8.969252 28 C 10.328531 10.123751 3.773090 11.685018 11.502490 29 C 9.503015 8.786757 3.757677 10.776235 10.136623 30 C 10.510862 9.986791 4.271324 11.827143 11.355029 31 C 11.859793 11.211329 5.695604 13.160989 12.568344 32 H 2.769712 3.844232 4.308319 3.996550 4.816393 33 H 4.133912 4.468222 3.673098 5.458642 5.721039 34 H 2.955271 4.205456 4.691759 4.242661 5.209187 35 H 4.559841 3.784313 4.074286 5.579456 4.945728 36 H 3.379040 2.952140 5.331982 4.161894 3.806078 37 H 4.573953 4.587232 4.289304 5.536639 5.542849 38 H 3.978197 2.870622 4.925269 5.028318 4.182242 39 H 3.351036 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303287 4.635473 7.130852 3.951819 5.138574 43 H 7.548257 8.268245 2.220575 8.899571 9.533106 44 H 5.435139 4.670952 8.140082 5.901543 5.186237 45 H 9.208202 9.472911 2.734155 10.582475 10.821007 46 H 7.440798 6.678576 2.669555 8.680560 8.021316 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870590 8.903089 4.627660 11.085673 10.214225 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723741 8.821393 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221765 8.219323 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264482 27 C 8.317398 3.777309 9.791407 1.403538 8.225300 28 C 10.090776 4.397875 12.196535 2.425970 10.184663 29 C 9.508984 4.954635 11.033031 2.425551 9.245524 30 C 10.342777 5.214096 12.184408 2.807395 10.184120 31 C 11.612959 6.614132 13.458568 4.231687 11.318553 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768747 6.109636 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996659 4.134081 35 H 6.309737 4.890208 5.711276 4.853405 6.498718 36 H 5.959339 5.810170 4.313413 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299416 7.528086 38 H 3.745300 5.584021 5.077303 5.662173 3.233590 39 H 4.630757 7.201549 3.375299 7.383623 4.210781 40 H 4.574108 8.513538 2.162322 10.004163 5.851619 41 H 5.588256 9.380803 2.143820 9.809152 5.276379 42 H 1.081566 6.844439 4.822641 8.335343 3.146581 43 H 7.522070 1.080758 9.787883 2.939630 8.432727 44 H 3.129542 8.504321 5.764725 8.832267 1.080919 45 H 9.005763 2.708421 11.298717 2.163366 9.506320 46 H 7.777208 4.045942 8.906277 2.146337 7.595057 47 H 10.900047 5.056742 13.176115 3.410038 11.046461 48 H 9.928956 5.899843 11.210771 3.409734 9.468680 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161795 6.871307 6.399482 7.168847 34 H 6.955296 6.571832 8.213745 7.890972 8.637570 35 H 6.225573 4.586017 7.152340 5.774819 6.967986 36 H 7.682177 6.278513 8.727076 7.515269 8.662730 37 H 6.519055 5.390880 7.583130 6.633870 7.641641 38 H 6.927637 5.443331 7.822252 6.537968 7.659996 39 H 8.748914 7.038408 9.653256 8.127759 9.384959 40 H 11.153725 10.296063 12.400279 11.631963 12.629326 41 H 11.172890 9.499178 12.119617 10.589286 11.862303 42 H 9.255661 8.802793 10.448100 10.048122 10.819048 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878184 8.704720 10.699660 9.622151 10.589361 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323299 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501676 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844301 4.030105 2.545931 3.488702 3.450562 39 H 10.542760 4.290549 4.498923 4.655664 3.447040 40 H 13.988728 4.534112 6.139671 4.712855 6.466364 41 H 13.013030 5.789953 6.570626 6.213114 5.494927 42 H 12.133749 4.677718 3.659833 2.547631 6.693046 43 H 6.614759 5.160043 4.578959 5.160187 5.955493 44 H 11.640440 6.868877 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837650 6.879641 6.722815 46 H 4.597807 5.565693 4.765186 6.144760 3.667604 47 H 2.672106 8.948540 7.712242 9.010733 8.191812 48 H 2.672910 8.043443 6.955028 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796588 0.000000 39 H 3.081215 4.623947 2.399955 0.000000 40 H 4.984016 6.207750 6.003290 4.952618 0.000000 41 H 4.463301 6.231764 4.737226 2.503026 4.298581 42 H 6.173219 6.984112 4.554734 5.285816 4.175736 43 H 6.857831 5.701226 6.556695 8.253485 9.349844 44 H 7.131561 8.289167 3.756420 4.580513 6.634639 45 H 8.023235 6.800248 7.375097 9.220793 11.163543 46 H 5.405849 4.700762 4.634035 6.056386 9.559683 47 H 9.731610 8.533188 8.814929 10.696013 13.291149 48 H 7.733391 6.992162 6.707751 8.142549 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419717 7.490146 0.000000 44 H 5.487889 4.162592 9.281935 0.000000 45 H 11.585917 9.171740 2.222611 10.194670 0.000000 46 H 8.502177 8.314994 4.795159 8.049602 4.295394 47 H 13.159663 11.215454 4.679584 11.567089 2.457524 48 H 10.561621 10.547253 6.336932 9.744514 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933554 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779847074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1334 232. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 1 cycles NFock= 1 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 -0.000000961 -0.000004736 -0.000002155 2 9 -0.000000644 -0.000003271 -0.000002976 3 9 0.000000569 0.000002512 -0.000004230 4 8 0.000000509 0.000002118 0.000000613 5 7 -0.000000389 -0.000001605 0.000003040 6 7 -0.000000033 -0.000000362 -0.000001056 7 7 0.000000010 0.000000385 0.000004514 8 7 -0.000000329 -0.000001660 0.000004927 9 7 0.000000621 0.000003272 0.000004705 10 6 0.000000022 0.000000153 -0.000000672 11 6 -0.000000077 -0.000000480 -0.000002860 12 6 -0.000000441 -0.000002023 0.000001204 13 6 0.000000138 0.000000740 -0.000001592 14 6 0.000000409 0.000001719 -0.000004448 15 6 -0.000000323 -0.000001594 -0.000001958 16 6 -0.000000169 -0.000000947 -0.000002779 17 6 0.000000676 0.000003118 -0.000001436 18 6 -0.000000368 -0.000001876 -0.000000381 19 6 -0.000000014 -0.000000416 -0.000003599 20 6 0.000000828 0.000003754 -0.000002305 21 6 -0.000000633 -0.000002797 0.000003306 22 6 -0.000000910 -0.000004280 -0.000000878 23 6 0.000000422 0.000001957 -0.000003369 24 6 -0.000000174 -0.000000796 0.000000682 25 6 -0.000000076 0.000000287 0.000005577 26 6 -0.000000491 -0.000002228 0.000001326 27 6 0.000000364 0.000001717 0.000001127 28 6 -0.000000275 -0.000001190 0.000002339 29 6 0.000000556 0.000002764 0.000002165 30 6 0.000000218 0.000001315 0.000002782 31 6 0.000000468 0.000002401 0.000003823 32 1 -0.000000358 -0.000001872 -0.000003930 33 1 -0.000000470 -0.000002154 0.000002163 34 1 -0.000000773 -0.000003732 0.000000244 35 1 0.000000695 0.000003104 -0.000003396 36 1 0.000000582 0.000002498 -0.000005106 37 1 0.000000332 0.000001225 -0.000006058 38 1 0.000000445 0.000002256 0.000002232 39 1 0.000000935 0.000004482 -0.000000572 40 1 -0.000000327 -0.000001808 -0.000004470 41 1 0.000001189 0.000005583 -0.000002145 42 1 -0.000000930 -0.000004355 0.000002200 43 1 -0.000001218 -0.000005806 -0.000000547 44 1 0.000000253 0.000001591 0.000006972 45 1 -0.000000887 -0.000004175 0.000001019 46 1 0.000000582 0.000002814 0.000000636 47 1 -0.000000513 -0.000002312 0.000002843 48 1 0.000000960 0.000004708 0.000002478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 Trust test= 0.00D+00 RLast= 6.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00107 0.00258 0.00276 0.00485 0.00514 Eigenvalues --- 0.00694 0.00994 0.01314 0.01510 0.01563 Eigenvalues --- 0.01584 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02235 Eigenvalues --- 0.02246 0.02258 0.02266 0.02275 0.02377 Eigenvalues --- 0.02385 0.02460 0.03124 0.03911 0.03951 Eigenvalues --- 0.04855 0.04938 0.05383 0.05526 0.05635 Eigenvalues --- 0.05684 0.05897 0.06328 0.06502 0.06534 Eigenvalues --- 0.07179 0.08328 0.08361 0.09419 0.12096 Eigenvalues --- 0.14547 0.15672 0.15872 0.15963 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16025 0.16074 0.16160 0.16416 0.17192 Eigenvalues --- 0.17727 0.19097 0.20107 0.21131 0.22020 Eigenvalues --- 0.22435 0.22886 0.23429 0.23852 0.24110 Eigenvalues --- 0.24268 0.24536 0.24743 0.24946 0.24973 Eigenvalues --- 0.25116 0.25713 0.26089 0.26753 0.26926 Eigenvalues --- 0.27780 0.28453 0.29778 0.31168 0.32138 Eigenvalues --- 0.32911 0.33449 0.33513 0.34142 0.34389 Eigenvalues --- 0.34444 0.34518 0.34584 0.34911 0.35351 Eigenvalues --- 0.35373 0.35394 0.35436 0.35500 0.35580 Eigenvalues --- 0.35678 0.35865 0.35948 0.36445 0.36599 Eigenvalues --- 0.37484 0.41333 0.41526 0.42038 0.42284 Eigenvalues --- 0.43062 0.43420 0.44969 0.45421 0.46146 Eigenvalues --- 0.46265 0.46741 0.47057 0.47378 0.47472 Eigenvalues --- 0.47986 0.48865 0.50400 0.50995 0.51217 Eigenvalues --- 0.52393 0.53029 0.54497 0.55406 0.59618 Eigenvalues --- 0.63507 0.63763 1.22381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.00225579D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07169362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 -0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92140 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 -0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 -0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.209981D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474087 2.591841 2 9 0 -3.556553 -1.010146 1.735125 3 9 0 -6.955985 -0.992608 -1.492281 4 8 0 -0.810348 0.375867 -1.215157 5 7 0 -2.234204 1.998537 0.848025 6 7 0 1.595319 -1.030813 0.201875 7 7 0 -2.016908 2.782174 -0.242911 8 7 0 -3.910028 3.419716 0.835971 9 7 0 8.776988 0.626069 -1.724459 10 6 0 -1.520687 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243058 12 6 0 -1.408712 0.829657 1.069321 13 6 0 -2.986976 -0.390778 -0.483434 14 6 0 -0.756463 -2.418303 -0.979556 15 6 0 0.511060 -1.322070 0.856883 16 6 0 -3.938721 -0.806481 0.447399 17 6 0 -3.444717 -0.188200 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273683 -1.015079 0.143695 20 6 0 -4.773784 -0.386281 -2.145971 21 6 0 -3.370223 2.384593 1.459885 22 6 0 2.405881 -1.105397 2.371932 23 6 0 -5.667853 -0.797327 -1.168814 24 6 0 3.989000 -0.576470 0.465687 25 6 0 -3.050681 3.614682 -0.193378 26 6 0 5.137215 -0.466883 1.266039 27 6 0 4.110794 -0.365966 -0.916620 28 6 0 6.366095 -0.158257 0.710324 29 6 0 5.335811 -0.057053 -1.483570 30 6 0 6.476999 0.049795 -0.674104 31 6 0 7.740047 0.366490 -1.251185 32 1 0 -1.489987 -1.978025 0.997382 33 1 0 -0.365309 1.144772 1.163338 34 1 0 -1.726592 0.376682 2.009523 35 1 0 -0.106979 -1.970783 -1.733036 36 1 0 -1.745219 -2.573823 -1.418868 37 1 0 -0.345587 -3.392028 -0.703846 38 1 0 -1.052999 1.316757 -1.281916 39 1 0 -2.721946 0.128302 -2.531708 40 1 0 -5.976942 -1.332627 0.903275 41 1 0 -5.118391 -0.226950 -3.160980 42 1 0 -3.747894 1.890714 2.344889 43 1 0 3.078124 -1.066765 3.217293 44 1 0 -3.176130 4.395598 -0.930139 45 1 0 5.071510 -0.627040 2.338057 46 1 0 3.224030 -0.448688 -1.535626 47 1 0 7.247608 -0.076679 1.337494 48 1 0 5.420532 0.103972 -2.553253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733564 4.687493 0.000000 4 O 4.510700 4.262257 6.302252 0.000000 5 N 4.898791 3.404075 6.059637 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126334 4.925416 7 N 5.813824 4.545858 6.340693 2.862056 1.360678 8 N 6.981174 4.533994 5.845273 4.804182 2.197335 9 N 9.353789 12.913642 15.817726 9.604113 11.390684 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504288 2.905408 6.376104 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420924 2.836948 14 C 3.989003 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306661 17 C 6.197943 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277982 9.964889 4.348368 5.711320 19 C 6.517212 2.341198 2.346713 4.868529 4.337787 20 C 7.357227 4.115065 2.357318 4.141993 4.593564 21 C 5.756461 3.410971 5.742687 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040385 5.786804 23 C 7.468172 3.596629 1.342404 4.997388 4.865639 24 C 3.978107 7.663871 11.126523 5.173580 6.745748 25 C 6.934612 5.036275 6.177837 4.068544 2.088798 26 C 4.693682 8.723347 12.414919 6.499236 7.784013 27 C 4.984017 8.138484 11.099444 4.985687 6.997417 28 C 6.068430 10.011737 13.528689 7.449436 8.867687 29 C 6.297452 9.504868 12.327352 6.167231 8.183332 30 C 6.767659 10.373043 13.498188 7.314676 9.055359 31 C 8.187460 11.765472 14.760712 8.550476 10.322594 32 H 2.794332 2.398281 6.086592 3.301219 4.048360 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145132 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985030 6.922693 2.503935 5.190613 36 H 4.849246 3.959001 5.445890 3.100992 5.126830 37 H 3.967073 4.683187 7.076455 3.830728 5.918900 38 H 5.103055 4.559034 6.342134 0.973966 2.529174 39 H 6.392518 4.494274 4.501548 2.334267 3.893362 40 H 6.935883 2.579583 2.610140 5.839555 5.010767 41 H 8.311070 5.198516 2.597602 4.765381 5.416959 42 H 5.621642 2.970423 5.773151 4.857763 2.131545 43 H 2.446015 6.798454 11.084626 6.070257 6.574979 44 H 7.890652 6.039075 6.605761 4.672943 3.129695 45 H 4.412252 8.657584 12.627976 6.944595 7.904892 46 H 4.920806 7.549129 10.194628 4.130229 6.439178 47 H 6.764689 10.851699 14.511672 8.464720 9.718584 48 H 7.126543 10.010969 12.470218 6.378738 8.587960 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617898 11.106393 13.240870 0.000000 10 C 3.252825 2.980322 4.403402 10.451352 0.000000 11 C 2.487966 4.477069 5.836112 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563859 1.545941 13 C 4.677256 3.326636 4.136752 11.872866 1.529565 14 C 2.975195 5.401512 6.879214 10.035425 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128963 4.244120 12.979153 2.567600 17 C 5.483450 3.639570 4.484907 12.248960 2.547305 18 C 1.377245 6.107106 7.885082 6.864623 4.422533 19 C 6.869267 5.017487 4.691078 14.269012 3.859426 20 C 6.818598 4.610977 4.911585 13.595070 3.840419 21 C 6.156638 2.211119 1.323684 12.680188 3.514941 22 C 2.317698 6.442956 7.920009 7.769774 4.745909 23 C 7.395064 5.196107 4.989245 14.525434 4.326309 24 C 2.450660 6.917625 8.860094 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295112 4.068013 26 C 3.741054 8.000924 9.856126 4.835863 6.807460 27 C 2.832078 6.921951 9.040827 4.838399 5.691761 28 C 4.876492 8.934738 10.881930 3.515073 7.930175 29 C 4.216659 7.978905 10.146612 3.516586 6.991809 30 C 5.076007 8.932988 11.023930 2.593316 8.019575 31 C 6.466955 10.101996 12.223038 1.169024 9.344293 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082474 2.717794 4.224639 9.601562 2.159531 34 H 4.035310 3.308193 3.924879 11.150336 2.202448 35 H 2.743218 5.334689 7.079581 9.255732 2.812045 36 H 4.020806 5.490300 6.759675 11.002250 2.756520 37 H 3.187912 6.412999 7.840672 10.020385 3.494200 38 H 3.837487 2.038652 4.131646 9.864154 1.932866 39 H 5.239733 3.574732 4.856564 11.537976 2.710732 40 H 7.610663 5.824706 5.182801 15.113567 4.721320 41 H 7.551748 5.214322 5.543820 13.995456 4.712516 42 H 6.455831 3.238475 2.154291 13.229950 3.899654 43 H 3.360469 7.262693 8.639067 7.730695 5.753901 44 H 7.313968 2.102193 2.147114 12.558555 4.908948 45 H 4.100025 8.278273 9.964965 5.639581 7.050796 46 H 2.451627 6.291026 8.454809 5.659161 4.960701 47 H 5.843661 9.823542 11.703382 3.494054 8.888631 48 H 4.848785 8.235652 10.466153 3.496467 7.360495 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442220 5.891750 4.265150 2.218297 19 C 4.457105 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799457 2.533356 3.409699 5.987522 5.400678 22 C 3.907430 4.471281 6.143835 4.791307 2.435707 23 C 5.075357 5.079037 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016453 6.502186 6.177424 26 C 6.158707 6.675992 8.310771 6.601983 4.722294 27 C 5.217392 5.986519 7.111019 5.282635 4.125231 28 C 7.352251 7.845539 9.431811 7.661223 5.971380 29 C 6.580601 7.265817 8.389304 6.553269 5.509647 30 C 7.542989 8.113701 9.476142 7.649038 6.310179 31 C 8.914588 9.449817 10.781090 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902904 40 H 5.176907 5.056854 3.427819 5.654834 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002374 42 H 4.941362 2.867872 3.712628 6.210332 5.538486 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457736 4.453936 4.810896 7.230939 7.034242 45 H 6.338879 6.762021 8.541418 6.941214 4.845064 46 H 4.566588 5.466462 6.299766 4.475815 3.721169 47 H 8.291782 8.707769 10.400055 8.655465 6.867537 48 H 7.049205 7.764550 8.672665 6.855192 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395772 4.143442 6.899938 4.112576 4.759193 22 C 6.636804 7.236629 1.376632 7.996807 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931078 7.777289 1.464054 9.278651 9.145672 25 C 4.554765 4.142139 7.401608 5.146847 4.773825 26 C 9.119107 9.113136 2.504181 10.485560 10.482185 27 C 8.176141 7.607574 2.480498 9.466468 8.969249 28 C 10.328531 10.123752 3.773090 11.685018 11.502492 29 C 9.503012 8.786754 3.757677 10.776232 10.136620 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211328 5.695604 13.160987 12.568343 32 H 2.769711 3.844232 4.308319 3.996549 4.816393 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209186 35 H 4.559840 3.784313 4.074286 5.579455 4.945728 36 H 3.379039 2.952140 5.331982 4.161892 3.806077 37 H 4.573952 4.587231 4.289305 5.536637 5.542848 38 H 3.978198 2.870623 4.925268 5.028320 4.182244 39 H 3.351035 1.084860 6.558150 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303293 4.635476 7.130852 3.951825 5.138578 43 H 7.548257 8.268246 2.220575 8.899571 9.533106 44 H 5.435143 4.670956 8.140081 5.901549 5.186243 45 H 9.208206 9.472915 2.734155 10.582477 10.821011 46 H 7.440793 6.678570 2.669555 8.680556 8.021311 47 H 11.245392 11.140095 4.649581 12.613028 12.519754 48 H 9.870585 8.903084 4.627660 11.085669 10.214220 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723746 8.821394 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221771 8.219321 0.000000 26 C 8.974686 3.015109 11.080939 1.403912 9.264487 27 C 8.317389 3.777309 9.791405 1.403538 8.225288 28 C 10.090779 4.397875 12.196536 2.425970 10.184666 29 C 9.508974 4.954635 11.033028 2.425551 9.245512 30 C 10.342773 5.214096 12.184407 2.807395 10.184115 31 C 11.612955 6.614132 13.458567 4.231687 11.318547 32 H 4.773011 4.222400 4.851909 5.680348 5.927229 33 H 3.264139 3.768747 6.109637 4.733856 3.892603 34 H 2.652420 4.405137 5.197467 5.996659 4.134082 35 H 6.309739 4.890208 5.711275 4.853405 6.498719 36 H 5.959340 5.810170 4.313412 6.357848 6.442332 37 H 6.870189 4.718016 5.939292 5.299417 7.528087 38 H 3.745300 5.584021 5.077305 5.662171 3.233591 39 H 4.630759 7.201550 3.375299 7.383623 4.210783 40 H 4.574114 8.513537 2.162322 10.004162 5.851625 41 H 5.588259 9.380803 2.143820 9.809152 5.276383 42 H 1.081566 6.844440 4.822646 8.335342 3.146581 43 H 7.522070 1.080758 9.787883 2.939630 8.432727 44 H 3.129542 8.504321 5.764731 8.832264 1.080919 45 H 9.005774 2.708422 11.298719 2.163366 9.506332 46 H 7.777193 4.045942 8.906272 2.146337 7.595038 47 H 10.900054 5.056742 13.176117 3.410038 11.046469 48 H 9.928942 5.899843 11.210767 3.409734 9.468662 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802612 6.134402 8.069200 7.512442 8.389206 33 H 5.734609 5.161787 6.871310 6.399474 7.168845 34 H 6.955301 6.571827 8.213748 7.890967 8.637569 35 H 6.225571 4.586020 7.152339 5.774822 6.967987 36 H 7.682175 6.278516 8.727074 7.515271 8.662730 37 H 6.519052 5.390886 7.583128 6.633876 7.641643 38 H 6.927640 5.443322 7.822253 6.537960 7.659993 39 H 8.748917 7.038405 9.653258 8.127755 9.384958 40 H 11.153725 10.296061 12.400280 11.631960 12.629325 41 H 11.172892 9.499175 12.119618 10.589283 11.862302 42 H 9.255665 8.802785 10.448103 10.048114 10.819045 43 H 2.899501 4.318190 4.233324 5.311759 5.286022 44 H 9.878190 8.704707 10.699663 9.622138 10.589356 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493081 3.323298 0.000000 34 H 10.012470 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501676 4.732852 4.523239 1.773749 37 H 8.933281 2.490629 4.906050 4.844865 1.770905 38 H 8.844298 4.030105 2.545931 3.488702 3.450562 39 H 10.542759 4.290550 4.498924 4.655664 3.447040 40 H 13.988727 4.534111 6.139672 4.712854 6.466363 41 H 13.013029 5.789953 6.570627 6.213113 5.494927 42 H 12.133746 4.677720 3.659833 2.547631 6.693048 43 H 6.614759 5.160043 4.578958 5.160188 5.955493 44 H 11.640433 6.868879 4.780296 5.185988 7.113026 45 H 4.581577 6.831970 5.837660 6.879649 6.722812 46 H 4.597807 5.565694 4.765172 6.144751 3.667610 47 H 2.672106 8.948540 7.712248 9.010739 8.191809 48 H 2.672910 8.043444 6.955017 8.483789 5.960767 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081216 4.623948 2.399956 0.000000 40 H 4.984014 6.207748 6.003291 4.952618 0.000000 41 H 4.463301 6.231764 4.737228 2.503026 4.298581 42 H 6.173221 6.984113 4.554734 5.285817 4.175743 43 H 6.857831 5.701226 6.556694 8.253485 9.349844 44 H 7.131563 8.289168 3.756421 4.580515 6.634645 45 H 8.023231 6.800241 7.375104 9.220798 11.163545 46 H 5.405854 4.700774 4.634020 6.056379 9.559679 47 H 9.731608 8.533183 8.814933 10.696016 13.291150 48 H 7.733395 6.992171 6.707738 8.142543 11.996409 41 42 43 44 45 41 H 0.000000 42 H 6.056183 0.000000 43 H 10.419718 7.490146 0.000000 44 H 5.487894 4.162592 9.281935 0.000000 45 H 11.585921 9.171751 2.222612 10.194683 0.000000 46 H 8.502172 8.314981 4.795159 8.049582 4.295394 47 H 13.159665 11.215460 4.679585 11.567097 2.457524 48 H 10.561617 10.547240 6.336932 9.744493 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933551 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778308234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2049 113. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000000876 -0.000004690 -0.000002195 2 9 -0.000000690 -0.000003237 -0.000003055 3 9 0.000000500 0.000002508 -0.000004249 4 8 0.000000401 0.000002171 0.000000566 5 7 -0.000000493 -0.000001611 0.000003050 6 7 0.000000096 -0.000000315 -0.000001198 7 7 0.000000106 0.000000326 0.000004412 8 7 -0.000000405 -0.000001713 0.000004988 9 7 0.000000621 0.000003276 0.000004699 10 6 -0.000000008 0.000000140 -0.000000617 11 6 -0.000000151 -0.000000502 -0.000002870 12 6 -0.000000443 -0.000002029 0.000001189 13 6 0.000000114 0.000000767 -0.000001631 14 6 0.000000394 0.000001702 -0.000004454 15 6 -0.000000441 -0.000001644 -0.000001802 16 6 -0.000000102 -0.000000920 -0.000002686 17 6 0.000000769 0.000003134 -0.000001329 18 6 -0.000000363 -0.000001872 -0.000000239 19 6 0.000000025 -0.000000414 -0.000003566 20 6 0.000000859 0.000003772 -0.000002359 21 6 -0.000000612 -0.000002736 0.000003240 22 6 -0.000000957 -0.000004318 -0.000000881 23 6 0.000000454 0.000001936 -0.000003323 24 6 -0.000000216 -0.000000799 0.000000650 25 6 -0.000000023 0.000000239 0.000005673 26 6 -0.000000487 -0.000002241 0.000001367 27 6 0.000000385 0.000001725 0.000001116 28 6 -0.000000237 -0.000001186 0.000002314 29 6 0.000000580 0.000002775 0.000002173 30 6 0.000000209 0.000001317 0.000002757 31 6 0.000000459 0.000002391 0.000003841 32 1 -0.000000326 -0.000001886 -0.000003931 33 1 -0.000000450 -0.000002156 0.000002157 34 1 -0.000000784 -0.000003715 0.000000238 35 1 0.000000710 0.000003114 -0.000003410 36 1 0.000000591 0.000002496 -0.000005106 37 1 0.000000340 0.000001218 -0.000006053 38 1 0.000000453 0.000002274 0.000002196 39 1 0.000000947 0.000004499 -0.000000598 40 1 -0.000000335 -0.000001808 -0.000004476 41 1 0.000001181 0.000005584 -0.000002162 42 1 -0.000000926 -0.000004361 0.000002181 43 1 -0.000001243 -0.000005811 -0.000000582 44 1 0.000000255 0.000001569 0.000006986 45 1 -0.000000884 -0.000004164 0.000001015 46 1 0.000000571 0.000002806 0.000000628 47 1 -0.000000522 -0.000002306 0.000002849 48 1 0.000000955 0.000004698 0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006986 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000028 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 Trust test= 0.00D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00257 0.00276 0.00485 0.00515 Eigenvalues --- 0.00694 0.00993 0.01314 0.01512 0.01562 Eigenvalues --- 0.01583 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02246 0.02258 0.02266 0.02276 0.02377 Eigenvalues --- 0.02386 0.02460 0.03124 0.03911 0.03951 Eigenvalues --- 0.04858 0.04940 0.05384 0.05526 0.05635 Eigenvalues --- 0.05684 0.05896 0.06328 0.06508 0.06548 Eigenvalues --- 0.07178 0.08327 0.08367 0.09418 0.12098 Eigenvalues --- 0.14543 0.15673 0.15868 0.15964 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16012 Eigenvalues --- 0.16025 0.16074 0.16158 0.16429 0.17193 Eigenvalues --- 0.17759 0.19099 0.20074 0.21136 0.22020 Eigenvalues --- 0.22433 0.22890 0.23429 0.23857 0.24114 Eigenvalues --- 0.24270 0.24539 0.24747 0.24952 0.24977 Eigenvalues --- 0.25116 0.25730 0.26092 0.26772 0.26944 Eigenvalues --- 0.27779 0.28458 0.29775 0.31162 0.32146 Eigenvalues --- 0.32913 0.33445 0.33506 0.34137 0.34390 Eigenvalues --- 0.34445 0.34517 0.34583 0.34911 0.35353 Eigenvalues --- 0.35373 0.35394 0.35442 0.35498 0.35579 Eigenvalues --- 0.35678 0.35859 0.35946 0.36443 0.36600 Eigenvalues --- 0.37490 0.41331 0.41524 0.42024 0.42284 Eigenvalues --- 0.43063 0.43376 0.44985 0.45432 0.46135 Eigenvalues --- 0.46323 0.46742 0.47064 0.47376 0.47469 Eigenvalues --- 0.47985 0.48875 0.50410 0.50975 0.51236 Eigenvalues --- 0.52430 0.53025 0.54487 0.55422 0.59623 Eigenvalues --- 0.63501 0.63690 1.22394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.79164133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05776374D-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 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92140 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62221 R35 2.04612 0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 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0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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 0.000007 0.000004 NO Predicted change in Energy=-8.082244D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748769 -1.474088 2.591837 2 9 0 -3.556551 -1.010143 1.735125 3 9 0 -6.955987 -0.992605 -1.492276 4 8 0 -0.810350 0.375869 -1.215160 5 7 0 -2.234205 1.998536 0.848026 6 7 0 1.595320 -1.030812 0.201872 7 7 0 -2.016912 2.782174 -0.242910 8 7 0 -3.910031 3.419712 0.835977 9 7 0 8.776991 0.626065 -1.724455 10 6 0 -1.520687 -0.153895 -0.118123 11 6 0 -0.845423 -1.511496 0.243053 12 6 0 -1.408710 0.829657 1.069319 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756462 -2.418300 -0.979562 15 6 0 0.511060 -1.322070 0.856880 16 6 0 -3.938721 -0.806478 0.447400 17 6 0 -3.444718 -0.188198 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015076 0.143698 20 6 0 -4.773786 -0.386279 -2.145969 21 6 0 -3.370223 2.384589 1.459889 22 6 0 2.405880 -1.105398 2.371931 23 6 0 -5.667855 -0.797325 -1.168811 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050687 3.614679 -0.193374 26 6 0 5.137213 -0.466872 1.266042 27 6 0 4.110798 -0.365977 -0.916622 28 6 0 6.366094 -0.158247 0.710328 29 6 0 5.335816 -0.057065 -1.483570 30 6 0 6.477001 0.049793 -0.674102 31 6 0 7.740049 0.366487 -1.251181 32 1 0 -1.489986 -1.978026 0.997376 33 1 0 -0.365307 1.144774 1.163333 34 1 0 -1.726587 0.376681 2.009522 35 1 0 -0.106977 -1.970779 -1.733041 36 1 0 -1.745217 -2.573820 -1.418875 37 1 0 -0.345585 -3.392026 -0.703854 38 1 0 -1.053003 1.316759 -1.281919 39 1 0 -2.721949 0.128303 -2.531709 40 1 0 -5.976941 -1.332623 0.903279 41 1 0 -5.118395 -0.226949 -3.160977 42 1 0 -3.747891 1.890708 2.344893 43 1 0 3.078122 -1.066769 3.217292 44 1 0 -3.176138 4.395596 -0.930135 45 1 0 5.071505 -0.627018 2.338061 46 1 0 3.224036 -0.448707 -1.535629 47 1 0 7.247604 -0.076660 1.337500 48 1 0 5.420540 0.103950 -2.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414180 0.000000 3 F 8.733561 4.687493 0.000000 4 O 4.510701 4.262257 6.302251 0.000000 5 N 4.898789 3.404070 6.059634 2.986159 0.000000 6 N 2.573922 5.375227 8.717595 3.126337 4.925416 7 N 5.813824 4.545853 6.340689 2.862056 1.360678 8 N 6.981171 4.533986 5.845267 4.804182 2.197335 9 N 9.353789 12.913641 15.817731 9.604118 11.390687 10 C 3.773225 2.883129 5.668706 1.410219 2.464855 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905406 6.376104 2.404746 1.447995 13 C 4.958493 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146437 6.381975 2.804602 5.003224 15 C 1.757752 4.173018 7.834787 2.987051 4.308478 16 C 5.197776 1.358591 3.591780 3.734803 3.306657 17 C 6.197941 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277981 9.964889 4.348371 5.711320 19 C 6.517209 2.341198 2.346713 4.868528 4.337783 20 C 7.357225 4.115065 2.357318 4.141992 4.593563 21 C 5.756456 3.410964 5.742684 4.212337 1.346829 22 C 1.711814 5.997098 10.128642 5.040388 5.786802 23 C 7.468169 3.596629 1.342405 4.997387 4.865637 24 C 3.978107 7.663870 11.126525 5.173584 6.745749 25 C 6.934611 5.036267 6.177830 4.068543 2.088798 26 C 4.693682 8.723343 12.414918 6.499237 7.784007 27 C 4.984017 8.138486 11.099449 4.985696 6.997425 28 C 6.068430 10.011734 13.528690 7.449439 8.867683 29 C 6.297452 9.504870 12.327358 6.167239 8.183340 30 C 6.767659 10.373042 13.498191 7.314681 9.055362 31 C 8.187460 11.765472 14.760717 8.550481 10.322596 32 H 2.794331 2.398283 6.086591 3.301219 4.048360 33 H 3.184372 3.892898 7.420089 2.538998 2.078728 34 H 3.145127 2.312432 6.440820 3.352322 2.058437 35 H 4.436618 4.985034 6.922696 2.503935 5.190613 36 H 4.849246 3.959007 5.445894 3.100990 5.126830 37 H 3.967074 4.683192 7.076457 3.830728 5.918899 38 H 5.103057 4.559033 6.342132 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334266 3.893363 40 H 6.935879 2.579583 2.610140 5.839554 5.010763 41 H 8.311068 5.198516 2.597602 4.765380 5.416959 42 H 5.621636 2.970415 5.773149 4.857763 2.131545 43 H 2.446015 6.798449 11.084624 6.070260 6.574978 44 H 7.890652 6.039068 6.605753 4.672943 3.129695 45 H 4.412253 8.657579 12.627973 6.944594 7.904880 46 H 4.920806 7.549133 10.194635 4.130242 6.439193 47 H 6.764689 10.851694 14.511671 8.464720 9.718576 48 H 7.126543 10.010972 12.470226 6.378748 8.587973 6 7 8 9 10 6 N 0.000000 7 N 5.271140 0.000000 8 N 7.107612 2.270320 0.000000 9 N 7.617898 11.106400 13.240876 0.000000 10 C 3.252826 2.980321 4.403401 10.451354 0.000000 11 C 2.487967 4.477069 5.836111 10.051423 1.558688 12 C 3.638407 2.429851 3.608246 10.563859 1.545941 13 C 4.677257 3.326633 4.136749 11.872869 1.529565 14 C 2.975195 5.401512 6.879213 10.035424 2.540403 15 C 1.299802 4.944189 6.483131 8.876042 2.538358 16 C 5.544025 4.128958 4.244113 12.979154 2.567600 17 C 5.483451 3.639568 4.484906 12.248965 2.547305 18 C 1.377245 6.107108 7.885082 6.864623 4.422533 19 C 6.869268 5.017482 4.691070 14.269015 3.859425 20 C 6.818599 4.610974 4.911582 13.595075 3.840419 21 C 6.156637 2.211119 1.323684 12.680191 3.514940 22 C 2.317698 6.442957 7.920007 7.769774 4.745909 23 C 7.395066 5.196103 4.989240 14.525438 4.326309 24 C 2.450660 6.917629 8.860095 5.400709 5.556623 25 C 6.581960 1.328235 1.355009 12.295120 4.068012 26 C 3.741054 8.000921 9.856121 4.835863 6.807458 27 C 2.832077 6.921963 9.040838 4.838399 5.691766 28 C 4.876492 8.934737 10.881926 3.515073 7.930174 29 C 4.216659 7.978918 10.146624 3.516586 6.991813 30 C 5.076007 8.932994 11.023934 2.593316 8.019576 31 C 6.466955 10.102002 12.223043 1.169024 9.344295 32 H 3.324027 4.947269 5.917621 10.936200 2.138395 33 H 3.082473 2.717793 4.224639 9.601561 2.159531 34 H 4.035306 3.308192 3.924879 11.150333 2.202449 35 H 2.743218 5.334689 7.079580 9.255732 2.812045 36 H 4.020806 5.490299 6.759674 11.002250 2.756520 37 H 3.187912 6.412998 7.840671 10.020383 3.494200 38 H 3.837491 2.038652 4.131647 9.864161 1.932866 39 H 5.239735 3.574732 4.856565 11.537983 2.710731 40 H 7.610664 5.824700 5.182791 15.113569 4.721320 41 H 7.551750 5.214320 5.543818 13.995463 4.712516 42 H 6.455829 3.238475 2.154291 13.229950 3.899653 43 H 3.360469 7.262695 8.639066 7.730696 5.753901 44 H 7.313971 2.102193 2.147114 12.558567 4.908946 45 H 4.100026 8.278264 9.964952 5.639581 7.050793 46 H 2.451627 6.291046 8.454827 5.659160 4.960709 47 H 5.843661 9.823538 11.703374 3.494054 8.888629 48 H 4.848785 8.235670 10.466170 3.496466 7.360501 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895198 3.054864 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.842000 4.498228 17 C 3.553761 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442218 5.891751 4.265151 2.218297 19 C 4.457106 4.381533 2.451953 4.861692 5.836620 20 C 4.733453 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409697 5.987521 5.400676 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175438 6.523632 24 C 4.929046 5.610423 7.042696 5.291550 3.578411 25 C 5.597439 3.470854 4.016450 6.502185 6.177425 26 C 6.158707 6.675986 8.310770 6.601985 4.722294 27 C 5.217392 5.986524 7.111024 5.282632 4.125231 28 C 7.352251 7.845534 9.431811 7.661225 5.971380 29 C 6.580601 7.265821 8.389309 6.553267 5.509647 30 C 7.542989 8.113700 9.476145 7.649037 6.310179 31 C 8.914589 9.449817 10.781093 8.945363 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176182 2.635764 34 H 2.731679 1.090970 2.896964 4.205673 3.036676 35 H 2.158979 4.170152 3.514587 1.090796 2.740527 36 H 2.167987 4.229421 2.680055 1.093078 3.440454 37 H 2.163993 4.700743 4.004127 1.092234 2.730283 38 H 3.219883 2.427368 2.700649 3.758992 3.739541 39 H 3.729557 3.896652 2.129581 3.571763 4.902904 40 H 5.176908 5.056853 3.427819 5.654838 6.488176 41 H 5.612110 5.724822 3.426226 5.346686 7.002374 42 H 4.941360 2.867872 3.712627 6.210331 5.538483 43 H 4.943489 5.323709 7.137069 5.843309 3.496646 44 H 6.457735 4.453935 4.810892 7.230938 7.034242 45 H 6.338879 6.762011 8.541414 6.941218 4.845064 46 H 4.566588 5.466471 6.299773 4.475809 3.721169 47 H 8.291782 8.707761 10.400053 8.655468 6.867537 48 H 7.049205 7.764557 8.672672 6.855188 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784431 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756713 1.390827 8.123585 2.426491 0.000000 21 C 3.395766 4.143442 6.899936 4.112571 4.759192 22 C 6.636801 7.236629 1.376632 7.996804 8.513293 23 C 2.366881 2.386572 8.637088 1.387611 1.386779 24 C 7.931078 7.777291 1.464054 9.278651 9.145674 25 C 4.554759 4.142137 7.401610 5.146840 4.773821 26 C 9.119105 9.113136 2.504181 10.485559 10.482185 27 C 8.176145 7.607580 2.480498 9.466472 8.969255 28 C 10.328530 10.123753 3.773090 11.685018 11.502493 29 C 9.503015 8.786760 3.757677 10.776236 10.136627 30 C 10.510862 9.986794 4.271324 11.827143 11.355032 31 C 11.859793 11.211333 5.695604 13.160989 12.568348 32 H 2.769711 3.844230 4.308319 3.996549 4.816391 33 H 4.133912 4.468222 3.673096 5.458642 5.721040 34 H 2.955271 4.205456 4.691754 4.242662 5.209188 35 H 4.559844 3.784314 4.074286 5.579459 4.945730 36 H 3.379044 2.952140 5.331982 4.161898 3.806078 37 H 4.573955 4.587231 4.289304 5.536640 5.542849 38 H 3.978196 2.870622 4.925272 5.028318 4.182242 39 H 3.351036 1.084860 6.558152 3.869944 2.150262 40 H 2.153833 3.867858 8.670409 1.082761 3.411901 41 H 3.840296 2.165656 8.884518 3.400902 1.083689 42 H 3.303288 4.635476 7.130848 3.951820 5.138577 43 H 7.548254 8.268245 2.220575 8.899568 9.533106 44 H 5.435136 4.670953 8.140084 5.901540 5.186238 45 H 9.208201 9.472913 2.734155 10.582473 10.821009 46 H 7.440799 6.678579 2.669555 8.680562 8.021320 47 H 11.245389 11.140095 4.649581 12.613026 12.519754 48 H 9.870591 8.903092 4.627660 11.085674 10.214229 21 22 23 24 25 21 C 0.000000 22 C 6.809933 0.000000 23 C 4.723743 8.821392 0.000000 24 C 7.994653 2.533732 9.796694 0.000000 25 C 2.085307 7.657287 5.221765 8.219325 0.000000 26 C 8.974679 3.015109 11.080938 1.403912 9.264484 27 C 8.317396 3.777309 9.791410 1.403538 8.225301 28 C 10.090774 4.397876 12.196536 2.425970 10.184665 29 C 9.508982 4.954635 11.033034 2.425551 9.245526 30 C 10.342775 5.214097 12.184411 2.807395 10.184122 31 C 11.612957 6.614132 13.458571 4.231687 11.318555 32 H 4.773009 4.222400 4.851907 5.680348 5.927228 33 H 3.264140 3.768747 6.109636 4.733855 3.892603 34 H 2.652420 4.405131 5.197469 5.996654 4.134081 35 H 6.309738 4.890208 5.711279 4.853405 6.498718 36 H 5.959340 5.810170 4.313416 6.357848 6.442331 37 H 6.870188 4.718016 5.939294 5.299417 7.528086 38 H 3.745301 5.584024 5.077303 5.662176 3.233591 39 H 4.630760 7.201551 3.375299 7.383626 4.210784 40 H 4.574107 8.513534 2.162322 10.004162 5.851616 41 H 5.588259 9.380803 2.143820 9.809155 5.276381 42 H 1.081566 6.844434 4.822644 8.335339 3.146581 43 H 7.522067 1.080758 9.787881 2.939630 8.432728 44 H 3.129542 8.504323 5.764724 8.832269 1.080919 45 H 9.005761 2.708422 11.298717 2.163366 9.506322 46 H 7.777207 4.045942 8.906280 2.146337 7.595058 47 H 10.900045 5.056742 13.176116 3.410038 11.046464 48 H 9.928954 5.899843 11.210775 3.409734 9.468682 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734603 5.161792 6.871305 6.399478 7.168844 34 H 6.955292 6.571827 8.213740 7.890967 8.637566 35 H 6.225573 4.586018 7.152341 5.774819 6.967986 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390880 7.583130 6.633871 7.641641 38 H 6.927641 5.443333 7.822255 6.537971 7.660000 39 H 8.748918 7.038412 9.653260 8.127763 9.384964 40 H 11.153723 10.296063 12.400278 11.631964 12.629326 41 H 11.172894 9.499182 12.119621 10.589291 11.862308 42 H 9.255656 8.802789 10.448096 10.048119 10.819044 43 H 2.899501 4.318191 4.233325 5.311759 5.286022 44 H 9.878188 8.704723 10.699664 9.622155 10.589365 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493080 3.323301 0.000000 34 H 10.012467 2.573920 1.777382 0.000000 35 H 8.201880 3.060710 4.261735 4.705367 0.000000 36 H 9.931959 2.501676 4.732852 4.523241 1.773750 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844305 4.030105 2.545930 3.488702 3.450562 39 H 10.542765 4.290547 4.498924 4.655665 3.447041 40 H 13.988728 4.534111 6.139671 4.712855 6.466367 41 H 13.013035 5.789950 6.570627 6.213115 5.494929 42 H 12.133745 4.677718 3.659833 2.547631 6.693047 43 H 6.614760 5.160042 4.578959 5.160182 5.955493 44 H 11.640444 6.868877 4.780296 5.185987 7.113026 45 H 4.581576 6.831971 5.837649 6.879636 6.722815 46 H 4.597807 5.565693 4.765182 6.144756 3.667605 47 H 2.672106 8.948540 7.712240 9.010729 8.191812 48 H 2.672910 8.043443 6.955024 8.483792 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954051 4.796587 0.000000 39 H 3.081213 4.623946 2.399955 0.000000 40 H 4.984021 6.207752 6.003289 4.952618 0.000000 41 H 4.463301 6.231764 4.737226 2.503026 4.298581 42 H 6.173221 6.984112 4.554734 5.285819 4.175737 43 H 6.857831 5.701226 6.556698 8.253486 9.349840 44 H 7.131561 8.289167 3.756421 4.580515 6.634636 45 H 8.023235 6.800248 7.375101 9.220797 11.163541 46 H 5.405850 4.700763 4.634037 6.056390 9.559684 47 H 9.731610 8.533188 8.814933 10.696017 13.291147 48 H 7.733391 6.992162 6.707753 8.142553 11.996414 41 42 43 44 45 41 H 0.000000 42 H 6.056184 0.000000 43 H 10.419718 7.490140 0.000000 44 H 5.487890 4.162592 9.281937 0.000000 45 H 11.585920 9.171735 2.222612 10.194674 0.000000 46 H 8.502182 8.314992 4.795159 8.049605 4.295394 47 H 13.159666 11.215449 4.679585 11.567094 2.457524 48 H 10.561627 10.547250 6.336933 9.744517 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933555 0.0608058 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779957958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1274 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1352 250. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001009 -0.000004747 -0.000002166 2 9 -0.000000595 -0.000003305 -0.000002826 3 9 0.000000692 0.000002531 -0.000004192 4 8 0.000000490 0.000002111 0.000000626 5 7 -0.000000200 -0.000001698 0.000002974 6 7 -0.000000272 -0.000000438 -0.000000924 7 7 -0.000000078 0.000000378 0.000004616 8 7 -0.000000386 -0.000001538 0.000004820 9 7 0.000000648 0.000003275 0.000004696 10 6 0.000000093 0.000000147 -0.000000648 11 6 0.000000035 -0.000000491 -0.000002810 12 6 -0.000000427 -0.000001970 0.000001168 13 6 0.000000286 0.000000772 -0.000001604 14 6 0.000000442 0.000001742 -0.000004447 15 6 -0.000000212 -0.000001532 -0.000002153 16 6 -0.000000244 -0.000000952 -0.000002805 17 6 0.000000537 0.000003120 -0.000001559 18 6 -0.000000378 -0.000001856 -0.000000458 19 6 -0.000000159 -0.000000412 -0.000003730 20 6 0.000000749 0.000003713 -0.000002211 21 6 -0.000000616 -0.000002761 0.000003252 22 6 -0.000000857 -0.000004273 -0.000000860 23 6 0.000000456 0.000001976 -0.000003443 24 6 -0.000000119 -0.000000803 0.000000756 25 6 -0.000000066 0.000000281 0.000005581 26 6 -0.000000472 -0.000002205 0.000001283 27 6 0.000000284 0.000001689 0.000001124 28 6 -0.000000338 -0.000001198 0.000002411 29 6 0.000000536 0.000002752 0.000002107 30 6 0.000000299 0.000001323 0.000002831 31 6 0.000000466 0.000002407 0.000003816 32 1 -0.000000373 -0.000001886 -0.000003921 33 1 -0.000000515 -0.000002171 0.000002163 34 1 -0.000000788 -0.000003738 0.000000274 35 1 0.000000668 0.000003084 -0.000003369 36 1 0.000000572 0.000002495 -0.000005116 37 1 0.000000319 0.000001238 -0.000006070 38 1 0.000000448 0.000002261 0.000002217 39 1 0.000000959 0.000004489 -0.000000567 40 1 -0.000000314 -0.000001806 -0.000004461 41 1 0.000001216 0.000005577 -0.000002094 42 1 -0.000000974 -0.000004406 0.000002309 43 1 -0.000001179 -0.000005806 -0.000000507 44 1 0.000000245 0.000001584 0.000006988 45 1 -0.000000895 -0.000004177 0.000001010 46 1 0.000000584 0.000002822 0.000000640 47 1 -0.000000521 -0.000002315 0.000002827 48 1 0.000000962 0.000004718 0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002408 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 0.000000035 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00257 0.00279 0.00485 0.00516 Eigenvalues --- 0.00693 0.00994 0.01315 0.01510 0.01561 Eigenvalues --- 0.01583 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02246 0.02258 0.02266 0.02276 0.02372 Eigenvalues --- 0.02386 0.02460 0.03124 0.03912 0.03952 Eigenvalues --- 0.04857 0.04940 0.05383 0.05526 0.05635 Eigenvalues --- 0.05684 0.05897 0.06325 0.06505 0.06546 Eigenvalues --- 0.07178 0.08328 0.08372 0.09418 0.12097 Eigenvalues --- 0.14550 0.15674 0.15861 0.15964 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16025 0.16075 0.16156 0.16422 0.17206 Eigenvalues --- 0.17738 0.19092 0.20106 0.21114 0.22019 Eigenvalues --- 0.22434 0.22886 0.23427 0.23853 0.24098 Eigenvalues --- 0.24276 0.24542 0.24746 0.24950 0.24973 Eigenvalues --- 0.25117 0.25715 0.26094 0.26764 0.26920 Eigenvalues --- 0.27781 0.28462 0.29775 0.31152 0.32157 Eigenvalues --- 0.32901 0.33452 0.33509 0.34136 0.34392 Eigenvalues --- 0.34445 0.34518 0.34581 0.34912 0.35353 Eigenvalues --- 0.35373 0.35395 0.35441 0.35496 0.35580 Eigenvalues --- 0.35677 0.35867 0.35947 0.36444 0.36599 Eigenvalues --- 0.37498 0.41333 0.41534 0.42031 0.42283 Eigenvalues --- 0.43061 0.43398 0.44988 0.45433 0.46130 Eigenvalues --- 0.46266 0.46739 0.47062 0.47372 0.47469 Eigenvalues --- 0.47996 0.48874 0.50415 0.50962 0.51236 Eigenvalues --- 0.52413 0.53028 0.54474 0.55399 0.59605 Eigenvalues --- 0.63484 0.63757 1.22387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.31712607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06273358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92140 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 -0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 -0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A26 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A40 2.04479 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2.10522 A59 2.24940 0.00000 0.00000 -0.00000 -0.00000 2.24940 A60 2.06880 -0.00000 0.00000 0.00000 0.00000 2.06880 A61 2.08515 -0.00000 0.00000 0.00000 0.00000 2.08515 A62 2.12923 0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 -0.00000 0.00000 -0.00000 -0.00000 2.01723 A67 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A68 2.15093 0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 -0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 -0.00000 0.00000 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1.04760 0.00000 0.00000 -0.00000 -0.00000 1.04760 D12 3.10390 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D13 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 D14 -2.28452 0.00000 0.00000 -0.00000 -0.00000 -2.28452 D15 -0.22823 -0.00000 0.00000 -0.00000 -0.00000 -0.22823 D16 -0.02399 0.00000 0.00000 0.00000 0.00000 -0.02399 D17 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D18 -2.99028 -0.00000 0.00000 -0.00000 -0.00000 -2.99028 D19 0.15980 0.00000 0.00000 0.00000 0.00000 0.15980 D20 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D21 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D22 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D23 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D24 -0.00533 0.00000 0.00000 0.00000 0.00000 -0.00533 D25 3.12731 -0.00000 0.00000 -0.00000 -0.00000 3.12731 D26 0.01906 0.00000 0.00000 0.00000 0.00000 0.01906 D27 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D30 -0.93188 -0.00000 0.00000 -0.00000 -0.00000 -0.93188 D31 1.23366 -0.00000 0.00000 -0.00000 -0.00000 1.23365 D32 -3.00379 -0.00000 0.00000 -0.00000 -0.00000 -3.00379 D33 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D34 -0.82571 -0.00000 0.00000 -0.00000 -0.00000 -0.82572 D35 1.22003 0.00000 0.00000 -0.00000 -0.00000 1.22002 D36 1.16447 -0.00000 0.00000 -0.00000 -0.00000 1.16447 D37 -2.95318 -0.00000 0.00000 -0.00000 -0.00000 -2.95319 D38 -0.90744 -0.00000 0.00000 -0.00000 -0.00000 -0.90745 D39 1.28531 -0.00000 0.00000 -0.00000 -0.00000 1.28531 D40 -0.80154 0.00000 0.00000 -0.00000 -0.00000 -0.80154 D41 -2.90157 0.00000 0.00000 -0.00000 -0.00000 -2.90157 D42 -2.95986 -0.00000 0.00000 -0.00000 -0.00000 -2.95986 D43 1.23648 -0.00000 0.00000 -0.00000 -0.00000 1.23648 D44 -0.86355 -0.00000 0.00000 -0.00000 -0.00000 -0.86355 D45 -0.84230 -0.00000 0.00000 -0.00000 -0.00000 -0.84231 D46 -2.92915 -0.00000 0.00000 -0.00000 -0.00000 -2.92915 D47 1.25401 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3.13606 D84 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D85 0.00503 -0.00000 0.00000 0.00000 0.00000 0.00503 D86 3.13622 0.00000 0.00000 0.00000 0.00000 3.13622 D87 -3.13473 -0.00000 0.00000 -0.00000 -0.00000 -3.13473 D88 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D89 -3.11299 -0.00000 0.00000 0.00000 0.00000 -3.11298 D90 0.02848 0.00000 0.00000 0.00000 0.00000 0.02849 D91 0.02669 0.00000 0.00000 0.00000 0.00000 0.02670 D92 -3.11502 0.00000 0.00000 0.00000 0.00000 -3.11502 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D95 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D96 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D97 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D99 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D100 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.035455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474088 2.591841 2 9 0 -3.556554 -1.010149 1.735124 3 9 0 -6.955985 -0.992606 -1.492284 4 8 0 -0.810347 0.375868 -1.215155 5 7 0 -2.234204 1.998536 0.848027 6 7 0 1.595319 -1.030814 0.201874 7 7 0 -2.016906 2.782175 -0.242907 8 7 0 -3.910028 3.419716 0.835972 9 7 0 8.776987 0.626069 -1.724460 10 6 0 -1.520687 -0.153897 -0.118120 11 6 0 -0.845424 -1.511497 0.243058 12 6 0 -1.408712 0.829656 1.069323 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756464 -2.418303 -0.979556 15 6 0 0.511060 -1.322071 0.856883 16 6 0 -3.938721 -0.806481 0.447398 17 6 0 -3.444716 -0.188198 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273684 -1.015079 0.143693 20 6 0 -4.773782 -0.386278 -2.145972 21 6 0 -3.370224 2.384591 1.459886 22 6 0 2.405882 -1.105397 2.371932 23 6 0 -5.667853 -0.797326 -1.168816 24 6 0 3.989000 -0.576470 0.465687 25 6 0 -3.050679 3.614682 -0.193375 26 6 0 5.137213 -0.466875 1.266039 27 6 0 4.110794 -0.365973 -0.916622 28 6 0 6.366093 -0.158250 0.710324 29 6 0 5.335812 -0.057060 -1.483572 30 6 0 6.476998 0.049795 -0.674105 31 6 0 7.740046 0.366490 -1.251186 32 1 0 -1.489987 -1.978026 0.997382 33 1 0 -0.365309 1.144770 1.163341 34 1 0 -1.726594 0.376679 2.009525 35 1 0 -0.106980 -1.970782 -1.733036 36 1 0 -1.745219 -2.573822 -1.418868 37 1 0 -0.345587 -3.392028 -0.703847 38 1 0 -1.052997 1.316757 -1.281913 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976943 -1.332628 0.903273 41 1 0 -5.118390 -0.226946 -3.160980 42 1 0 -3.747896 1.890712 2.344889 43 1 0 3.078124 -1.066766 3.217293 44 1 0 -3.176126 4.395600 -0.930136 45 1 0 5.071507 -0.627025 2.338058 46 1 0 3.224031 -0.448701 -1.535628 47 1 0 7.247605 -0.076665 1.337495 48 1 0 5.420534 0.103958 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414185 0.000000 3 F 8.733565 4.687493 0.000000 4 O 4.510698 4.262257 6.302252 0.000000 5 N 4.898790 3.404077 6.059637 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126332 4.925416 7 N 5.813823 4.545860 6.340694 2.862056 1.360678 8 N 6.981174 4.533996 5.845272 4.804181 2.197335 9 N 9.353789 12.913643 15.817724 9.604112 11.390684 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504287 2.905408 6.376104 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420924 2.836948 14 C 3.989004 4.146431 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987048 4.308479 16 C 5.197780 1.358591 3.591780 3.734803 3.306661 17 C 6.197943 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277983 9.964889 4.348366 5.711320 19 C 6.517214 2.341198 2.346713 4.868529 4.337788 20 C 7.357227 4.115065 2.357318 4.141993 4.593564 21 C 5.756461 3.410973 5.742686 4.212337 1.346830 22 C 1.711814 5.997102 10.128644 5.040383 5.786803 23 C 7.468173 3.596629 1.342404 4.997389 4.865639 24 C 3.978107 7.663872 11.126523 5.173578 6.745748 25 C 6.934611 5.036276 6.177837 4.068543 2.088798 26 C 4.693682 8.723347 12.414917 6.499232 7.784008 27 C 4.984017 8.138486 11.099444 4.985688 6.997421 28 C 6.068430 10.011737 13.528688 7.449433 8.867683 29 C 6.297452 9.504870 12.327351 6.167232 8.183335 30 C 6.767659 10.373044 13.498187 7.314674 9.055359 31 C 8.187460 11.765473 14.760711 8.550474 10.322593 32 H 2.794332 2.398280 6.086593 3.301219 4.048360 33 H 3.184368 3.892898 7.420089 2.538999 2.078728 34 H 3.145133 2.312433 6.440818 3.352323 2.058438 35 H 4.436618 4.985029 6.922691 2.503935 5.190613 36 H 4.849246 3.958999 5.445889 3.100993 5.126830 37 H 3.967074 4.683186 7.076455 3.830728 5.918900 38 H 5.103053 4.559035 6.342135 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935885 2.579583 2.610140 5.839555 5.010768 41 H 8.311070 5.198516 2.597602 4.765381 5.416959 42 H 5.621644 2.970424 5.773149 4.857763 2.131545 43 H 2.446015 6.798455 11.084627 6.070255 6.574978 44 H 7.890651 6.039077 6.605762 4.672943 3.129696 45 H 4.412252 8.657584 12.627974 6.944590 7.904884 46 H 4.920806 7.549131 10.194628 4.130233 6.439186 47 H 6.764689 10.851698 14.511670 8.464715 9.718577 48 H 7.126543 10.010971 12.470217 6.378740 8.587966 6 7 8 9 10 6 N 0.000000 7 N 5.271137 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617899 11.106391 13.240869 0.000000 10 C 3.252825 2.980322 4.403402 10.451352 0.000000 11 C 2.487966 4.477069 5.836112 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677255 3.326637 4.136752 11.872865 1.529565 14 C 2.975195 5.401512 6.879213 10.035425 2.540403 15 C 1.299802 4.944187 6.483132 8.876042 2.538357 16 C 5.544025 4.128965 4.244120 12.979153 2.567600 17 C 5.483449 3.639570 4.484906 12.248958 2.547305 18 C 1.377245 6.107104 7.885082 6.864623 4.422532 19 C 6.869267 5.017489 4.691078 14.269012 3.859426 20 C 6.818597 4.610978 4.911583 13.595068 3.840419 21 C 6.156639 2.211118 1.323684 12.680189 3.514941 22 C 2.317698 6.442954 7.920008 7.769774 4.745909 23 C 7.395064 5.196108 4.989245 14.525432 4.326309 24 C 2.450660 6.917623 8.860093 5.400709 5.556622 25 C 6.581957 1.328235 1.355009 12.295110 4.068013 26 C 3.741054 8.000917 9.856121 4.835863 6.807458 27 C 2.832078 6.921954 9.040831 4.838399 5.691763 28 C 4.876492 8.934732 10.881925 3.515073 7.930173 29 C 4.216659 7.978908 10.146616 3.516586 6.991810 30 C 5.076007 8.932986 11.023929 2.593316 8.019574 31 C 6.466955 10.101993 12.223037 1.169024 9.344293 32 H 3.324027 4.947270 5.917624 10.936201 2.138396 33 H 3.082474 2.717793 4.224639 9.601564 2.159531 34 H 4.035312 3.308193 3.924880 11.150338 2.202448 35 H 2.743217 5.334689 7.079580 9.255732 2.812045 36 H 4.020806 5.490301 6.759674 11.002250 2.756520 37 H 3.187912 6.412999 7.840672 10.020385 3.494200 38 H 3.837486 2.038652 4.131646 9.864152 1.932866 39 H 5.239732 3.574732 4.856561 11.537974 2.710732 40 H 7.610663 5.824708 5.182802 15.113567 4.721321 41 H 7.551747 5.214323 5.543817 13.995453 4.712516 42 H 6.455832 3.238475 2.154291 13.229952 3.899653 43 H 3.360469 7.262690 8.639067 7.730695 5.753900 44 H 7.313966 2.102193 2.147114 12.558552 4.908948 45 H 4.100026 8.278262 9.964956 5.639581 7.050793 46 H 2.451627 6.291034 8.454817 5.659161 4.960704 47 H 5.843661 9.823533 11.703375 3.494054 8.888629 48 H 4.848785 8.235658 10.466159 3.496467 7.360497 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076473 1.394660 3.841996 4.498229 17 C 3.553763 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861687 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799457 2.533356 3.409698 5.987522 5.400678 22 C 3.907430 4.471280 6.143835 4.791307 2.435707 23 C 5.075357 5.079037 2.796808 5.175435 6.523632 24 C 4.929046 5.610425 7.042694 5.291550 3.578411 25 C 5.597440 3.470855 4.016454 6.502186 6.177424 26 C 6.158707 6.675989 8.310769 6.601984 4.722294 27 C 5.217392 5.986523 7.111020 5.282634 4.125231 28 C 7.352251 7.845536 9.431809 7.661224 5.971380 29 C 6.580601 7.265820 8.389305 6.553268 5.509647 30 C 7.542989 8.113702 9.476141 7.649038 6.310179 31 C 8.914589 9.449818 10.781089 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036681 35 H 2.158979 4.170153 3.514583 1.090796 2.740526 36 H 2.167987 4.229420 2.680052 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700651 3.758993 3.739538 39 H 3.729559 3.896651 2.129581 3.571765 4.902903 40 H 5.176907 5.056854 3.427819 5.654833 6.488177 41 H 5.612111 5.724822 3.426226 5.346687 7.002374 42 H 4.941362 2.867872 3.712627 6.210331 5.538488 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457736 4.453936 4.810897 7.230939 7.034241 45 H 6.338879 6.762015 8.541415 6.941216 4.845064 46 H 4.566588 5.466469 6.299768 4.475812 3.721169 47 H 8.291782 8.707765 10.400052 8.655467 6.867537 48 H 7.049205 7.764555 8.672666 6.855190 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395772 4.143441 6.899938 4.112576 4.759192 22 C 6.636804 7.236629 1.376632 7.996808 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554766 4.142138 7.401607 5.146849 4.773825 26 C 9.119106 9.113133 2.504181 10.485560 10.482183 27 C 8.176142 7.607574 2.480498 9.466469 8.969249 28 C 10.328531 10.123750 3.773090 11.685018 11.502489 29 C 9.503012 8.786753 3.757677 10.776233 10.136620 30 C 10.510861 9.986788 4.271324 11.827141 11.355026 31 C 11.859792 11.211326 5.695605 13.160987 12.568341 32 H 2.769711 3.844233 4.308320 3.996550 4.816394 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691761 4.242661 5.209186 35 H 4.559839 3.784312 4.074286 5.579454 4.945727 36 H 3.379037 2.952140 5.331982 4.161891 3.806077 37 H 4.573951 4.587232 4.289305 5.536636 5.542849 38 H 3.978198 2.870624 4.925265 5.028320 4.182245 39 H 3.351035 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303292 4.635474 7.130854 3.951824 5.138575 43 H 7.548258 8.268245 2.220575 8.899572 9.533106 44 H 5.435145 4.670956 8.140078 5.901551 5.186243 45 H 9.208204 9.472912 2.734155 10.582476 10.821008 46 H 7.440795 6.678572 2.669555 8.680557 8.021312 47 H 11.245390 11.140091 4.649581 12.613027 12.519751 48 H 9.870587 8.903084 4.627660 11.085669 10.214220 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723745 8.821394 0.000000 24 C 7.994654 2.533732 9.796692 0.000000 25 C 2.085307 7.657285 5.221771 8.219319 0.000000 26 C 8.974682 3.015109 11.080937 1.403912 9.264480 27 C 8.317393 3.777309 9.791405 1.403538 8.225291 28 C 10.090776 4.397875 12.196534 2.425970 10.184660 29 C 9.508978 4.954635 11.033028 2.425551 9.245514 30 C 10.342774 5.214096 12.184406 2.807395 10.184113 31 C 11.612956 6.614132 13.458566 4.231687 11.318545 32 H 4.773011 4.222400 4.851910 5.680349 5.927230 33 H 3.264140 3.768746 6.109637 4.733856 3.892603 34 H 2.652420 4.405138 5.197467 5.996661 4.134082 35 H 6.309738 4.890208 5.711274 4.853405 6.498718 36 H 5.959340 5.810170 4.313412 6.357848 6.442332 37 H 6.870189 4.718017 5.939292 5.299418 7.528087 38 H 3.745299 5.584018 5.077305 5.662168 3.233590 39 H 4.630757 7.201549 3.375299 7.383621 4.210782 40 H 4.574114 8.513539 2.162322 10.004163 5.851626 41 H 5.588257 9.380803 2.143820 9.809150 5.276383 42 H 1.081566 6.844442 4.822644 8.335343 3.146581 43 H 7.522071 1.080758 9.787884 2.939630 8.432725 44 H 3.129542 8.504318 5.764733 8.832261 1.080919 45 H 9.005767 2.708422 11.298718 2.163366 9.506322 46 H 7.777201 4.045942 8.906273 2.146337 7.595046 47 H 10.900048 5.056742 13.176115 3.410038 11.046460 48 H 9.928948 5.899843 11.210767 3.409734 9.468668 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734605 5.161792 6.871307 6.399479 7.168846 34 H 6.955300 6.571831 8.213748 7.890971 8.637571 35 H 6.225572 4.586018 7.152340 5.774820 6.967986 36 H 7.682176 6.278514 8.727075 7.515270 8.662730 37 H 6.519055 5.390883 7.583130 6.633874 7.641643 38 H 6.927634 5.443323 7.822248 6.537960 7.659991 39 H 8.748913 7.038405 9.653254 8.127755 9.384956 40 H 11.153725 10.296061 12.400280 11.631961 12.629325 41 H 11.172890 9.499174 12.119615 10.589282 11.862300 42 H 9.255663 8.802789 10.448102 10.048118 10.819046 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878181 8.704710 10.699655 9.622139 10.589352 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323297 0.000000 34 H 10.012472 2.573918 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501676 4.732852 4.523238 1.773749 37 H 8.933281 2.490629 4.906050 4.844866 1.770905 38 H 8.844295 4.030105 2.545931 3.488702 3.450562 39 H 10.542757 4.290551 4.498924 4.655664 3.447040 40 H 13.988727 4.534111 6.139672 4.712854 6.466361 41 H 13.013026 5.789954 6.570627 6.213113 5.494927 42 H 12.133747 4.677720 3.659833 2.547632 6.693047 43 H 6.614759 5.160043 4.578957 5.160189 5.955493 44 H 11.640430 6.868879 4.780296 5.185988 7.113025 45 H 4.581577 6.831971 5.837653 6.879646 6.722814 46 H 4.597807 5.565694 4.765181 6.144758 3.667607 47 H 2.672106 8.948540 7.712243 9.010737 8.191811 48 H 2.672910 8.043444 6.955024 8.483795 5.960765 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081217 4.623948 2.399956 0.000000 40 H 4.984013 6.207747 6.003292 4.952618 0.000000 41 H 4.463302 6.231765 4.737228 2.503026 4.298581 42 H 6.173220 6.984113 4.554733 5.285815 4.175742 43 H 6.857831 5.701227 6.556692 8.253484 9.349846 44 H 7.131563 8.289168 3.756420 4.580514 6.634648 45 H 8.023233 6.800246 7.375096 9.220794 11.163545 46 H 5.405851 4.700767 4.634025 6.056381 9.559680 47 H 9.731609 8.533187 8.814926 10.696012 13.291150 48 H 7.733393 6.992166 6.707742 8.142543 11.996409 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419718 7.490149 0.000000 44 H 5.487894 4.162592 9.281932 0.000000 45 H 11.585918 9.171746 2.222611 10.194671 0.000000 46 H 8.502173 8.314989 4.795159 8.049589 4.295394 47 H 13.159662 11.215457 4.679585 11.567086 2.457524 48 H 10.561616 10.547247 6.336932 9.744499 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933550 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778471174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2449 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2895 1151. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000826 -0.000004673 -0.000002251 2 9 -0.000000610 -0.000003275 -0.000002788 3 9 0.000000684 0.000002530 -0.000004189 4 8 0.000000354 0.000002146 0.000000564 5 7 -0.000000248 -0.000001607 0.000002774 6 7 -0.000000115 -0.000000358 -0.000001245 7 7 0.000000046 0.000000261 0.000004560 8 7 -0.000000446 -0.000001467 0.000004772 9 7 0.000000660 0.000003286 0.000004690 10 6 0.000000084 0.000000136 -0.000000554 11 6 -0.000000060 -0.000000495 -0.000002861 12 6 -0.000000492 -0.000001970 0.000001185 13 6 0.000000351 0.000000833 -0.000001642 14 6 0.000000393 0.000001710 -0.000004425 15 6 -0.000000417 -0.000001622 -0.000001834 16 6 -0.000000272 -0.000000926 -0.000002824 17 6 0.000000571 0.000003133 -0.000001518 18 6 -0.000000333 -0.000001885 -0.000000104 19 6 -0.000000146 -0.000000419 -0.000003719 20 6 0.000000759 0.000003719 -0.000002199 21 6 -0.000000589 -0.000002818 0.000003295 22 6 -0.000000957 -0.000004323 -0.000000816 23 6 0.000000467 0.000001968 -0.000003415 24 6 -0.000000098 -0.000000793 0.000000794 25 6 -0.000000080 0.000000169 0.000005797 26 6 -0.000000358 -0.000002205 0.000001321 27 6 0.000000285 0.000001703 0.000001090 28 6 -0.000000345 -0.000001210 0.000002365 29 6 0.000000642 0.000002798 0.000002071 30 6 0.000000340 0.000001325 0.000002902 31 6 0.000000379 0.000002372 0.000003844 32 1 -0.000000347 -0.000001892 -0.000003943 33 1 -0.000000477 -0.000002153 0.000002157 34 1 -0.000000789 -0.000003716 0.000000242 35 1 0.000000713 0.000003115 -0.000003422 36 1 0.000000570 0.000002488 -0.000005118 37 1 0.000000337 0.000001217 -0.000006057 38 1 0.000000439 0.000002283 0.000002203 39 1 0.000000984 0.000004501 -0.000000589 40 1 -0.000000300 -0.000001807 -0.000004455 41 1 0.000001227 0.000005583 -0.000002121 42 1 -0.000000982 -0.000004421 0.000002292 43 1 -0.000001269 -0.000005813 -0.000000626 44 1 0.000000261 0.000001539 0.000007004 45 1 -0.000000897 -0.000004165 0.000000966 46 1 0.000000522 0.000002805 0.000000586 47 1 -0.000000560 -0.000002311 0.000002807 48 1 0.000000947 0.000004706 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007004 RMS 0.000002408 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 0.000000042 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -3.18D-12 DEPred=-1.04D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00257 0.00280 0.00486 0.00514 Eigenvalues --- 0.00693 0.00994 0.01314 0.01512 0.01561 Eigenvalues --- 0.01581 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02247 0.02258 0.02266 0.02276 0.02371 Eigenvalues --- 0.02388 0.02460 0.03124 0.03912 0.03950 Eigenvalues --- 0.04861 0.04943 0.05383 0.05525 0.05635 Eigenvalues --- 0.05684 0.05896 0.06325 0.06515 0.06561 Eigenvalues --- 0.07186 0.08328 0.08377 0.09418 0.12098 Eigenvalues --- 0.14547 0.15670 0.15874 0.15964 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16024 0.16076 0.16154 0.16430 0.17199 Eigenvalues --- 0.17773 0.19093 0.20075 0.21143 0.22022 Eigenvalues --- 0.22429 0.22896 0.23428 0.23848 0.24091 Eigenvalues --- 0.24281 0.24546 0.24748 0.24954 0.24974 Eigenvalues --- 0.25118 0.25746 0.26101 0.26781 0.26944 Eigenvalues --- 0.27779 0.28464 0.29773 0.31156 0.32160 Eigenvalues --- 0.32931 0.33443 0.33496 0.34129 0.34392 Eigenvalues --- 0.34453 0.34518 0.34580 0.34911 0.35350 Eigenvalues --- 0.35375 0.35396 0.35436 0.35496 0.35580 Eigenvalues --- 0.35677 0.35881 0.35946 0.36443 0.36603 Eigenvalues --- 0.37498 0.41327 0.41527 0.42020 0.42283 Eigenvalues --- 0.43058 0.43473 0.44948 0.45438 0.46122 Eigenvalues --- 0.46234 0.46738 0.47054 0.47393 0.47479 Eigenvalues --- 0.48000 0.48896 0.50406 0.50896 0.51218 Eigenvalues --- 0.52364 0.53037 0.54486 0.55371 0.59565 Eigenvalues --- 0.63458 0.63786 1.22385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.20865482D-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= 1.05398977D-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 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56059 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92140 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61680 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 -0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A41 2.16079 -0.00000 0.00000 -0.00000 -0.00000 2.16079 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 0.00000 0.00000 0.00000 0.00000 2.20277 A48 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A53 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A54 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21476 0.00000 0.00000 0.00000 0.00000 2.21476 A57 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 -0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A61 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A64 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 -0.00000 0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A74 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A78 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A79 2.10111 0.00000 0.00000 -0.00000 -0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A82 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A84 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D2 -3.12624 -0.00000 0.00000 -0.00000 -0.00000 -3.12624 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D4 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D5 -2.86515 -0.00000 0.00000 -0.00000 -0.00000 -2.86516 D6 -0.79004 0.00000 0.00000 -0.00000 -0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 -0.00000 0.00000 -0.00000 -0.00000 3.00412 D9 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 -0.00000 -0.00000 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0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D103 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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=-9.603402D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474090 2.591839 2 9 0 -3.556552 -1.010145 1.735125 3 9 0 -6.955986 -0.992603 -1.492279 4 8 0 -0.810349 0.375868 -1.215158 5 7 0 -2.234204 1.998536 0.848026 6 7 0 1.595320 -1.030814 0.201873 7 7 0 -2.016909 2.782174 -0.242908 8 7 0 -3.910031 3.419712 0.835973 9 7 0 8.776989 0.626068 -1.724457 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511497 0.243055 12 6 0 -1.408711 0.829656 1.069321 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756462 -2.418301 -0.979560 15 6 0 0.511060 -1.322072 0.856881 16 6 0 -3.938721 -0.806479 0.447399 17 6 0 -3.444717 -0.188197 -1.787160 18 6 0 2.681739 -0.902563 1.038562 19 6 0 -5.273684 -1.015076 0.143696 20 6 0 -4.773785 -0.386277 -2.145970 21 6 0 -3.370224 2.384589 1.459886 22 6 0 2.405881 -1.105399 2.371932 23 6 0 -5.667854 -0.797324 -1.168812 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050683 3.614680 -0.193375 26 6 0 5.137213 -0.466872 1.266041 27 6 0 4.110797 -0.365978 -0.916622 28 6 0 6.366093 -0.158246 0.710326 29 6 0 5.335815 -0.057064 -1.483571 30 6 0 6.477000 0.049794 -0.674103 31 6 0 7.740048 0.366490 -1.251183 32 1 0 -1.489987 -1.978027 0.997378 33 1 0 -0.365307 1.144772 1.163337 34 1 0 -1.726590 0.376680 2.009523 35 1 0 -0.106978 -1.970780 -1.733040 36 1 0 -1.745218 -2.573821 -1.418873 37 1 0 -0.345586 -3.392027 -0.703852 38 1 0 -1.053001 1.316758 -1.281916 39 1 0 -2.721947 0.128305 -2.531708 40 1 0 -5.976942 -1.332624 0.903277 41 1 0 -5.118393 -0.226946 -3.160978 42 1 0 -3.747895 1.890708 2.344889 43 1 0 3.078123 -1.066770 3.217293 44 1 0 -3.176132 4.395596 -0.930136 45 1 0 5.071506 -0.627018 2.338060 46 1 0 3.224034 -0.448708 -1.535629 47 1 0 7.247604 -0.076659 1.337498 48 1 0 5.420537 0.103951 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414182 0.000000 3 F 8.733563 4.687493 0.000000 4 O 4.510701 4.262257 6.302251 0.000000 5 N 4.898790 3.404073 6.059634 2.986158 0.000000 6 N 2.573922 5.375228 8.717594 3.126336 4.925416 7 N 5.813824 4.545856 6.340690 2.862055 1.360678 8 N 6.981174 4.533989 5.845265 4.804180 2.197335 9 N 9.353789 12.913642 15.817728 9.604116 11.390685 10 C 3.773225 2.883130 5.668706 1.410219 2.464855 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504287 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146435 6.381974 2.804602 5.003223 15 C 1.757752 4.173019 7.834787 2.987050 4.308479 16 C 5.197778 1.358592 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277982 9.964889 4.348370 5.711320 19 C 6.517212 2.341199 2.346713 4.868528 4.337784 20 C 7.357226 4.115066 2.357318 4.141992 4.593562 21 C 5.756460 3.410967 5.742681 4.212336 1.346830 22 C 1.711814 5.997100 10.128643 5.040387 5.786803 23 C 7.468171 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663871 11.126524 5.173582 6.745748 25 C 6.934612 5.036271 6.177831 4.068542 2.088798 26 C 4.693682 8.723345 12.414918 6.499235 7.784007 27 C 4.984017 8.138486 11.099447 4.985693 6.997424 28 C 6.068431 10.011735 13.528689 7.449436 8.867682 29 C 6.297452 9.504871 12.327355 6.167237 8.183338 30 C 6.767659 10.373043 13.498189 7.314678 9.055360 31 C 8.187460 11.765472 14.760714 8.550478 10.322594 32 H 2.794332 2.398283 6.086592 3.301219 4.048360 33 H 3.184372 3.892898 7.420088 2.538999 2.078728 34 H 3.145131 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985033 6.922695 2.503935 5.190612 36 H 4.849246 3.959005 5.445892 3.100991 5.126829 37 H 3.967074 4.683191 7.076457 3.830728 5.918899 38 H 5.103056 4.559034 6.342132 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334266 3.893361 40 H 6.935882 2.579583 2.610140 5.839554 5.010765 41 H 8.311069 5.198516 2.597602 4.765379 5.416957 42 H 5.621641 2.970417 5.773144 4.857762 2.131545 43 H 2.446015 6.798452 11.084625 6.070259 6.574979 44 H 7.890652 6.039072 6.605754 4.672941 3.129695 45 H 4.412253 8.657581 12.627973 6.944592 7.904880 46 H 4.920805 7.549133 10.194632 4.130240 6.439191 47 H 6.764689 10.851696 14.511670 8.464718 9.718575 48 H 7.126543 10.010972 12.470222 6.378745 8.587970 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617899 11.106395 13.240873 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563859 1.545941 13 C 4.677256 3.326635 4.136748 11.872867 1.529565 14 C 2.975195 5.401511 6.879212 10.035425 2.540403 15 C 1.299802 4.944188 6.483131 8.876043 2.538357 16 C 5.544025 4.128961 4.244114 12.979154 2.567600 17 C 5.483451 3.639568 4.484902 12.248962 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017485 4.691070 14.269014 3.859426 20 C 6.818598 4.610975 4.911578 13.595072 3.840419 21 C 6.156638 2.211119 1.323684 12.680190 3.514940 22 C 2.317698 6.442956 7.920009 7.769774 4.745909 23 C 7.395065 5.196105 4.989238 14.525435 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556623 25 C 6.581958 1.328235 1.355008 12.295114 4.068011 26 C 3.741055 8.000918 9.856120 4.835862 6.807458 27 C 2.832077 6.921959 9.040835 4.838399 5.691764 28 C 4.876492 8.934733 10.881925 3.515073 7.930173 29 C 4.216659 7.978913 10.146621 3.516586 6.991812 30 C 5.076007 8.932990 11.023932 2.593316 8.019575 31 C 6.466955 10.101997 12.223040 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082474 2.717793 4.224640 9.601562 2.159531 34 H 4.035309 3.308192 3.924880 11.150335 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490299 6.759673 11.002250 2.756520 37 H 3.187912 6.412998 7.840670 10.020384 3.494200 38 H 3.837489 2.038651 4.131645 9.864157 1.932866 39 H 5.239734 3.574731 4.856560 11.537979 2.710731 40 H 7.610664 5.824703 5.182793 15.113568 4.721321 41 H 7.551749 5.214320 5.543813 13.995459 4.712516 42 H 6.455831 3.238475 2.154291 13.229951 3.899652 43 H 3.360469 7.262693 8.639069 7.730696 5.753901 44 H 7.313968 2.102193 2.147114 12.558559 4.908946 45 H 4.100026 8.278261 9.964953 5.639581 7.050792 46 H 2.451626 6.291042 8.454824 5.659161 4.960707 47 H 5.843661 9.823533 11.703373 3.494054 8.888628 48 H 4.848785 8.235665 10.466166 3.496467 7.360499 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841999 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861691 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409695 5.987520 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175438 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597439 3.470854 4.016450 6.502184 6.177424 26 C 6.158707 6.675987 8.310770 6.601985 4.722295 27 C 5.217392 5.986524 7.111022 5.282632 4.125231 28 C 7.352251 7.845534 9.431810 7.661225 5.971380 29 C 6.580601 7.265821 8.389307 6.553267 5.509647 30 C 7.542989 8.113701 9.476143 7.649037 6.310179 31 C 8.914589 9.449817 10.781091 8.945363 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896963 4.205674 3.036679 35 H 2.158979 4.170153 3.514585 1.090796 2.740526 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758992 3.739540 39 H 3.729558 3.896651 2.129581 3.571764 4.902904 40 H 5.176908 5.056853 3.427819 5.654837 6.488177 41 H 5.612110 5.724821 3.426226 5.346687 7.002374 42 H 4.941361 2.867872 3.712624 6.210330 5.538485 43 H 4.943489 5.323711 7.137070 5.843309 3.496646 44 H 6.457734 4.453935 4.810893 7.230937 7.034241 45 H 6.338880 6.762012 8.541414 6.941218 4.845065 46 H 4.566587 5.466471 6.299771 4.475809 3.721169 47 H 8.291782 8.707761 10.400052 8.655468 6.867537 48 H 7.049205 7.764556 8.672669 6.855188 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784430 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123585 2.426491 0.000000 21 C 3.395767 4.143438 6.899937 4.112570 4.759188 22 C 6.636803 7.236630 1.376632 7.996806 8.513294 23 C 2.366881 2.386572 8.637088 1.387611 1.386779 24 C 7.931079 7.777290 1.464054 9.278652 9.145673 25 C 4.554761 4.142135 7.401609 5.146842 4.773820 26 C 9.119105 9.113135 2.504181 10.485559 10.482184 27 C 8.176144 7.607577 2.480498 9.466471 8.969253 28 C 10.328530 10.123751 3.773090 11.685018 11.502491 29 C 9.503014 8.786757 3.757677 10.776235 10.136624 30 C 10.510861 9.986791 4.271324 11.827143 11.355029 31 C 11.859792 11.211330 5.695605 13.160988 12.568345 32 H 2.769711 3.844232 4.308320 3.996550 4.816392 33 H 4.133912 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691758 4.242661 5.209186 35 H 4.559842 3.784314 4.074286 5.579458 4.945730 36 H 3.379042 2.952140 5.331982 4.161896 3.806079 37 H 4.573954 4.587232 4.289305 5.536640 5.542849 38 H 3.978197 2.870622 4.925270 5.028318 4.182242 39 H 3.351036 1.084860 6.558151 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411900 41 H 3.840295 2.165656 8.884518 3.400902 1.083689 42 H 3.303286 4.635471 7.130852 3.951818 5.138572 43 H 7.548256 8.268246 2.220575 8.899570 9.533106 44 H 5.435139 4.670952 8.140081 5.901543 5.186237 45 H 9.208202 9.472912 2.734155 10.582475 10.821008 46 H 7.440797 6.678577 2.669555 8.680560 8.021317 47 H 11.245389 11.140093 4.649581 12.613026 12.519752 48 H 9.870589 8.903089 4.627660 11.085673 10.214226 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723740 8.821393 0.000000 24 C 7.994654 2.533733 9.796694 0.000000 25 C 2.085307 7.657287 5.221765 8.219322 0.000000 26 C 8.974680 3.015109 11.080938 1.403912 9.264481 27 C 8.317396 3.777309 9.791408 1.403538 8.225297 28 C 10.090774 4.397876 12.196535 2.425970 10.184661 29 C 9.508981 4.954636 11.033031 2.425551 9.245521 30 C 10.342775 5.214097 12.184409 2.807395 10.184117 31 C 11.612956 6.614133 13.458569 4.231687 11.318550 32 H 4.773010 4.222400 4.851909 5.680349 5.927228 33 H 3.264140 3.768748 6.109636 4.733856 3.892603 34 H 2.652420 4.405135 5.197467 5.996657 4.134081 35 H 6.309737 4.890208 5.711277 4.853405 6.498717 36 H 5.959339 5.810170 4.313415 6.357848 6.442330 37 H 6.870188 4.718017 5.939294 5.299417 7.528086 38 H 3.745299 5.584023 5.077303 5.662173 3.233589 39 H 4.630756 7.201550 3.375299 7.383624 4.210781 40 H 4.574107 8.513536 2.162322 10.004163 5.851619 41 H 5.588254 9.380803 2.143820 9.809153 5.276379 42 H 1.081566 6.844439 4.822640 8.335342 3.146581 43 H 7.522070 1.080758 9.787882 2.939630 8.432728 44 H 3.129542 8.504322 5.764726 8.832265 1.080919 45 H 9.005763 2.708422 11.298717 2.163366 9.506320 46 H 7.777205 4.045942 8.906277 2.146337 7.595054 47 H 10.900045 5.056742 13.176115 3.410038 11.046460 48 H 9.928952 5.899843 11.210772 3.409734 9.468676 26 27 28 29 30 26 C 0.000000 27 C 2.414069 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734603 5.161792 6.871305 6.399479 7.168844 34 H 6.955295 6.571830 8.213743 7.890969 8.637568 35 H 6.225573 4.586017 7.152340 5.774819 6.967986 36 H 7.682177 6.278513 8.727076 7.515269 8.662730 37 H 6.519056 5.390880 7.583131 6.633871 7.641642 38 H 6.927638 5.443330 7.822252 6.537967 7.659996 39 H 8.748916 7.038409 9.653257 8.127760 9.384960 40 H 11.153724 10.296063 12.400279 11.631963 12.629326 41 H 11.172892 9.499179 12.119618 10.589287 11.862304 42 H 9.255660 8.802790 10.448099 10.048119 10.819046 43 H 2.899502 4.318191 4.233325 5.311760 5.286023 44 H 9.878183 8.704717 10.699658 9.622147 10.589358 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401840 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872098 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493080 3.323300 0.000000 34 H 10.012469 2.573920 1.777382 0.000000 35 H 8.201880 3.060710 4.261736 4.705368 0.000000 36 H 9.931959 2.501676 4.732852 4.523240 1.773750 37 H 8.933280 2.490629 4.906050 4.844866 1.770905 38 H 8.844301 4.030105 2.545931 3.488702 3.450562 39 H 10.542761 4.290549 4.498924 4.655664 3.447041 40 H 13.988727 4.534112 6.139671 4.712854 6.466365 41 H 13.013031 5.789952 6.570626 6.213113 5.494929 42 H 12.133747 4.677718 3.659834 2.547631 6.693046 43 H 6.614760 5.160043 4.578959 5.160186 5.955493 44 H 11.640436 6.868877 4.780296 5.185987 7.113024 45 H 4.581576 6.831972 5.837650 6.879640 6.722815 46 H 4.597807 5.565693 4.765183 6.144758 3.667604 47 H 2.672106 8.948540 7.712240 9.010732 8.191812 48 H 2.672910 8.043443 6.955025 8.483794 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081215 4.623947 2.399955 0.000000 40 H 4.984018 6.207751 6.003290 4.952618 0.000000 41 H 4.463302 6.231765 4.737226 2.503025 4.298581 42 H 6.173219 6.984112 4.554733 5.285814 4.175735 43 H 6.857831 5.701226 6.556697 8.253486 9.349843 44 H 7.131560 8.289166 3.756419 4.580512 6.634640 45 H 8.023235 6.800249 7.375098 9.220795 11.163543 46 H 5.405849 4.700763 4.634034 6.056386 9.559683 47 H 9.731610 8.533189 8.814929 10.696014 13.291148 48 H 7.733391 6.992163 6.707749 8.142549 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056178 0.000000 43 H 10.419718 7.490146 0.000000 44 H 5.487889 4.162592 9.281936 0.000000 45 H 11.585919 9.171740 2.222612 10.194670 0.000000 46 H 8.502178 8.314992 4.795159 8.049599 4.295394 47 H 13.159664 11.215452 4.679585 11.567087 2.457524 48 H 10.561623 10.547250 6.336933 9.744509 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933554 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779932836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3351 2944. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 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 -0.000001182 -0.000004801 -0.000002021 2 9 -0.000000660 -0.000003267 -0.000003023 3 9 0.000000497 0.000002503 -0.000004252 4 8 0.000000513 0.000002155 0.000000646 5 7 -0.000000415 -0.000001575 0.000003053 6 7 -0.000000108 -0.000000406 -0.000000757 7 7 -0.000000023 0.000000367 0.000004561 8 7 -0.000000360 -0.000001688 0.000004963 9 7 0.000000615 0.000003269 0.000004702 10 6 -0.000000013 0.000000125 -0.000000699 11 6 -0.000000051 -0.000000487 -0.000002784 12 6 -0.000000401 -0.000002003 0.000001194 13 6 0.000000066 0.000000712 -0.000001588 14 6 0.000000446 0.000001745 -0.000004474 15 6 -0.000000063 -0.000001507 -0.000002231 16 6 -0.000000099 -0.000000921 -0.000002834 17 6 0.000000744 0.000003114 -0.000001347 18 6 -0.000000443 -0.000001845 -0.000000791 19 6 0.000000036 -0.000000417 -0.000003523 20 6 0.000000867 0.000003770 -0.000002352 21 6 -0.000000590 -0.000002829 0.000003317 22 6 -0.000000806 -0.000004239 -0.000000954 23 6 0.000000412 0.000001951 -0.000003369 24 6 -0.000000238 -0.000000801 0.000000607 25 6 -0.000000013 0.000000309 0.000005496 26 6 -0.000000646 -0.000002249 0.000001302 27 6 0.000000348 0.000001700 0.000001206 28 6 -0.000000239 -0.000001188 0.000002419 29 6 0.000000386 0.000002724 0.000002171 30 6 0.000000158 0.000001311 0.000002712 31 6 0.000000599 0.000002435 0.000003775 32 1 -0.000000354 -0.000001871 -0.000003932 33 1 -0.000000509 -0.000002165 0.000002169 34 1 -0.000000777 -0.000003730 0.000000248 35 1 0.000000654 0.000003069 -0.000003354 36 1 0.000000602 0.000002500 -0.000005097 37 1 0.000000319 0.000001242 -0.000006068 38 1 0.000000464 0.000002222 0.000002215 39 1 0.000000919 0.000004477 -0.000000560 40 1 -0.000000339 -0.000001810 -0.000004466 41 1 0.000001178 0.000005583 -0.000002157 42 1 -0.000000927 -0.000004339 0.000002185 43 1 -0.000001133 -0.000005804 -0.000000422 44 1 0.000000244 0.000001609 0.000006969 45 1 -0.000000883 -0.000004180 0.000001070 46 1 0.000000682 0.000002826 0.000000699 47 1 -0.000000454 -0.000002305 0.000002873 48 1 0.000000978 0.000004709 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006969 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000046 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 Eigenvalues --- 0.00106 0.00257 0.00279 0.00485 0.00515 Eigenvalues --- 0.00694 0.00994 0.01315 0.01510 0.01561 Eigenvalues --- 0.01582 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02247 0.02258 0.02265 0.02276 0.02369 Eigenvalues --- 0.02386 0.02460 0.03125 0.03913 0.03951 Eigenvalues --- 0.04856 0.04943 0.05383 0.05525 0.05635 Eigenvalues --- 0.05684 0.05897 0.06324 0.06507 0.06557 Eigenvalues --- 0.07180 0.08327 0.08380 0.09418 0.12101 Eigenvalues --- 0.14549 0.15669 0.15867 0.15964 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16024 0.16077 0.16153 0.16426 0.17208 Eigenvalues --- 0.17752 0.19091 0.20107 0.21131 0.22020 Eigenvalues --- 0.22435 0.22890 0.23430 0.23854 0.24098 Eigenvalues --- 0.24280 0.24550 0.24737 0.24949 0.24972 Eigenvalues --- 0.25120 0.25725 0.26101 0.26789 0.26911 Eigenvalues --- 0.27784 0.28464 0.29774 0.31155 0.32157 Eigenvalues --- 0.32921 0.33447 0.33501 0.34120 0.34394 Eigenvalues --- 0.34449 0.34517 0.34578 0.34913 0.35354 Eigenvalues --- 0.35377 0.35397 0.35439 0.35495 0.35576 Eigenvalues --- 0.35676 0.35872 0.35955 0.36440 0.36611 Eigenvalues --- 0.37499 0.41326 0.41536 0.42044 0.42293 Eigenvalues --- 0.43068 0.43471 0.44949 0.45438 0.46117 Eigenvalues --- 0.46288 0.46742 0.47055 0.47384 0.47467 Eigenvalues --- 0.47993 0.48876 0.50394 0.50980 0.51193 Eigenvalues --- 0.52363 0.53040 0.54479 0.55398 0.59602 Eigenvalues --- 0.63439 0.63840 1.22384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.47429702D-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= 1.06231333D-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 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56059 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 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0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61680 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 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=-1.271547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748772 -1.474087 2.591842 2 9 0 -3.556556 -1.010150 1.735123 3 9 0 -6.955983 -0.992605 -1.492287 4 8 0 -0.810346 0.375868 -1.215153 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595319 -1.030814 0.201875 7 7 0 -2.016906 2.782175 -0.242906 8 7 0 -3.910028 3.419716 0.835972 9 7 0 8.776986 0.626069 -1.724463 10 6 0 -1.520686 -0.153897 -0.118118 11 6 0 -0.845424 -1.511497 0.243060 12 6 0 -1.408713 0.829656 1.069324 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756464 -2.418304 -0.979554 15 6 0 0.511060 -1.322071 0.856884 16 6 0 -3.938722 -0.806482 0.447396 17 6 0 -3.444714 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273684 -1.015079 0.143691 20 6 0 -4.773781 -0.386277 -2.145973 21 6 0 -3.370225 2.384591 1.459886 22 6 0 2.405882 -1.105396 2.371932 23 6 0 -5.667852 -0.797325 -1.168818 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050679 3.614682 -0.193375 26 6 0 5.137213 -0.466875 1.266038 27 6 0 4.110794 -0.365974 -0.916623 28 6 0 6.366093 -0.158249 0.710323 29 6 0 5.335811 -0.057061 -1.483573 30 6 0 6.476998 0.049795 -0.674107 31 6 0 7.740045 0.366490 -1.251188 32 1 0 -1.489987 -1.978026 0.997384 33 1 0 -0.365310 1.144770 1.163344 34 1 0 -1.726595 0.376679 2.009526 35 1 0 -0.106981 -1.970783 -1.733035 36 1 0 -1.745220 -2.573823 -1.418866 37 1 0 -0.345588 -3.392029 -0.703845 38 1 0 -1.052996 1.316758 -1.281911 39 1 0 -2.721943 0.128306 -2.531707 40 1 0 -5.976943 -1.332628 0.903270 41 1 0 -5.118387 -0.226945 -3.160982 42 1 0 -3.747899 1.890711 2.344888 43 1 0 3.078125 -1.066765 3.217293 44 1 0 -3.176125 4.395600 -0.930135 45 1 0 5.071507 -0.627025 2.338057 46 1 0 3.224031 -0.448701 -1.535628 47 1 0 7.247605 -0.076665 1.337493 48 1 0 5.420533 0.103958 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414187 0.000000 3 F 8.733567 4.687494 0.000000 4 O 4.510697 4.262257 6.302252 0.000000 5 N 4.898790 3.404077 6.059637 2.986158 0.000000 6 N 2.573922 5.375229 8.717592 3.126331 4.925416 7 N 5.813822 4.545860 6.340695 2.862056 1.360678 8 N 6.981174 4.533996 5.845272 4.804181 2.197335 9 N 9.353789 12.913644 15.817722 9.604110 11.390685 10 C 3.773225 2.883130 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504287 2.905408 6.376104 2.404746 1.447995 13 C 4.958496 2.372770 4.139204 2.420924 2.836948 14 C 3.989004 4.146430 6.381971 2.804604 5.003224 15 C 1.757752 4.173020 7.834788 2.987047 4.308479 16 C 5.197782 1.358592 3.591780 3.734803 3.306661 17 C 6.197943 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277985 9.964888 4.348364 5.711320 19 C 6.517216 2.341199 2.346713 4.868529 4.337788 20 C 7.357228 4.115065 2.357318 4.141993 4.593564 21 C 5.756462 3.410973 5.742686 4.212337 1.346830 22 C 1.711814 5.997104 10.128645 5.040381 5.786803 23 C 7.468174 3.596629 1.342404 4.997389 4.865639 24 C 3.978107 7.663873 11.126522 5.173576 6.745748 25 C 6.934611 5.036277 6.177837 4.068543 2.088798 26 C 4.693682 8.723348 12.414917 6.499229 7.784008 27 C 4.984017 8.138487 11.099442 4.985686 6.997421 28 C 6.068430 10.011739 13.528687 7.449431 8.867684 29 C 6.297452 9.504871 12.327349 6.167230 8.183336 30 C 6.767659 10.373045 13.498185 7.314672 9.055359 31 C 8.187460 11.765474 14.760709 8.550472 10.322594 32 H 2.794332 2.398281 6.086595 3.301219 4.048359 33 H 3.184367 3.892898 7.420089 2.538999 2.078728 34 H 3.145134 2.312433 6.440818 3.352322 2.058437 35 H 4.436618 4.985028 6.922689 2.503936 5.190613 36 H 4.849246 3.958997 5.445888 3.100994 5.126830 37 H 3.967074 4.683186 7.076454 3.830728 5.918900 38 H 5.103052 4.559035 6.342135 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935887 2.579583 2.610140 5.839555 5.010768 41 H 8.311071 5.198516 2.597602 4.765381 5.416958 42 H 5.621645 2.970424 5.773148 4.857763 2.131545 43 H 2.446015 6.798457 11.084628 6.070253 6.574978 44 H 7.890650 6.039077 6.605762 4.672942 3.129695 45 H 4.412252 8.657585 12.627974 6.944587 7.904884 46 H 4.920806 7.549132 10.194626 4.130232 6.439187 47 H 6.764689 10.851700 14.511669 8.464713 9.718578 48 H 7.126543 10.010972 12.470215 6.378739 8.587967 6 7 8 9 10 6 N 0.000000 7 N 5.271136 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617899 11.106390 13.240869 0.000000 10 C 3.252825 2.980322 4.403402 10.451351 0.000000 11 C 2.487966 4.477069 5.836112 10.051423 1.558688 12 C 3.638410 2.429851 3.608246 10.563861 1.545941 13 C 4.677255 3.326637 4.136752 11.872864 1.529565 14 C 2.975195 5.401513 6.879213 10.035425 2.540403 15 C 1.299802 4.944187 6.483132 8.876042 2.538357 16 C 5.544025 4.128965 4.244120 12.979152 2.567600 17 C 5.483448 3.639570 4.484905 12.248956 2.547305 18 C 1.377245 6.107103 7.885082 6.864623 4.422532 19 C 6.869267 5.017489 4.691078 14.269011 3.859426 20 C 6.818596 4.610978 4.911583 13.595065 3.840419 21 C 6.156639 2.211118 1.323684 12.680190 3.514941 22 C 2.317698 6.442952 7.920009 7.769774 4.745908 23 C 7.395064 5.196109 4.989244 14.525431 4.326309 24 C 2.450660 6.917622 8.860093 5.400709 5.556621 25 C 6.581957 1.328235 1.355009 12.295109 4.068013 26 C 3.741054 8.000916 9.856121 4.835863 6.807457 27 C 2.832078 6.921953 9.040831 4.838399 5.691762 28 C 4.876492 8.934730 10.881925 3.515073 7.930172 29 C 4.216659 7.978907 10.146616 3.516586 6.991810 30 C 5.076007 8.932985 11.023929 2.593316 8.019574 31 C 6.466956 10.101993 12.223037 1.169024 9.344292 32 H 3.324027 4.947269 5.917624 10.936201 2.138396 33 H 3.082475 2.717793 4.224639 9.601565 2.159531 34 H 4.035313 3.308192 3.924880 11.150340 2.202448 35 H 2.743217 5.334689 7.079579 9.255732 2.812045 36 H 4.020805 5.490301 6.759674 11.002250 2.756520 37 H 3.187912 6.412999 7.840672 10.020385 3.494200 38 H 3.837484 2.038652 4.131645 9.864150 1.932866 39 H 5.239731 3.574732 4.856561 11.537971 2.710732 40 H 7.610664 5.824708 5.182802 15.113567 4.721321 41 H 7.551745 5.214323 5.543817 13.995450 4.712516 42 H 6.455833 3.238475 2.154291 13.229954 3.899653 43 H 3.360469 7.262689 8.639068 7.730695 5.753900 44 H 7.313965 2.102193 2.147114 12.558550 4.908948 45 H 4.100025 8.278261 9.964956 5.639582 7.050792 46 H 2.451627 6.291034 8.454817 5.659161 4.960704 47 H 5.843661 9.823532 11.703375 3.494054 8.888628 48 H 4.848786 8.235658 10.466159 3.496467 7.360497 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054861 0.000000 15 C 1.500903 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076473 1.394660 3.841995 4.498230 17 C 3.553763 3.652511 1.396520 3.585009 4.891298 18 C 3.666674 4.442220 5.891749 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861686 5.836622 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799457 2.533356 3.409698 5.987521 5.400679 22 C 3.907430 4.471281 6.143835 4.791307 2.435707 23 C 5.075358 5.079037 2.796808 5.175434 6.523633 24 C 4.929045 5.610425 7.042694 5.291550 3.578410 25 C 5.597440 3.470855 4.016454 6.502186 6.177424 26 C 6.158706 6.675990 8.310769 6.601984 4.722294 27 C 5.217392 5.986524 7.111019 5.282633 4.125231 28 C 7.352251 7.845537 9.431808 7.661224 5.971380 29 C 6.580601 7.265821 8.389303 6.553268 5.509647 30 C 7.542989 8.113703 9.476140 7.649037 6.310179 31 C 8.914589 9.449819 10.781088 8.945364 7.717087 32 H 1.096411 2.809779 2.636883 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036682 35 H 2.158979 4.170154 3.514582 1.090796 2.740526 36 H 2.167987 4.229420 2.680052 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700651 3.758994 3.739537 39 H 3.729559 3.896651 2.129580 3.571765 4.902903 40 H 5.176907 5.056854 3.427819 5.654832 6.488178 41 H 5.612111 5.724821 3.426226 5.346686 7.002373 42 H 4.941362 2.867872 3.712627 6.210330 5.538488 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457735 4.453936 4.810897 7.230939 7.034240 45 H 6.338878 6.762016 8.541414 6.941216 4.845064 46 H 4.566588 5.466470 6.299767 4.475812 3.721169 47 H 8.291782 8.707765 10.400052 8.655467 6.867537 48 H 7.049205 7.764556 8.672665 6.855190 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784427 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123582 2.426491 0.000000 21 C 3.395772 4.143440 6.899939 4.112576 4.759191 22 C 6.636806 7.236628 1.376632 7.996809 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777286 1.464054 9.278651 9.145669 25 C 4.554767 4.142138 7.401606 5.146849 4.773824 26 C 9.119106 9.113131 2.504181 10.485560 10.482181 27 C 8.176142 7.607571 2.480498 9.466468 8.969246 28 C 10.328531 10.123748 3.773090 11.685018 11.502487 29 C 9.503012 8.786751 3.757677 10.776232 10.136617 30 C 10.510860 9.986786 4.271324 11.827141 11.355024 31 C 11.859791 11.211324 5.695605 13.160986 12.568339 32 H 2.769712 3.844234 4.308319 3.996551 4.816395 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691763 4.242660 5.209186 35 H 4.559838 3.784311 4.074286 5.579452 4.945725 36 H 3.379035 2.952141 5.331982 4.161889 3.806077 37 H 4.573950 4.587232 4.289305 5.536636 5.542848 38 H 3.978198 2.870624 4.925263 5.028321 4.182245 39 H 3.351035 1.084860 6.558146 3.869944 2.150262 40 H 2.153833 3.867858 8.670412 1.082761 3.411901 41 H 3.840295 2.165656 8.884514 3.400902 1.083689 42 H 3.303292 4.635473 7.130855 3.951823 5.138575 43 H 7.548259 8.268245 2.220575 8.899574 9.533106 44 H 5.435145 4.670956 8.140077 5.901551 5.186243 45 H 9.208205 9.472910 2.734155 10.582477 10.821007 46 H 7.440794 6.678570 2.669555 8.680556 8.021309 47 H 11.245391 11.140090 4.649581 12.613028 12.519749 48 H 9.870586 8.903081 4.627660 11.085668 10.214217 21 22 23 24 25 21 C 0.000000 22 C 6.809938 0.000000 23 C 4.723745 8.821395 0.000000 24 C 7.994655 2.533732 9.796692 0.000000 25 C 2.085307 7.657284 5.221771 8.219318 0.000000 26 C 8.974683 3.015109 11.080936 1.403912 9.264479 27 C 8.317394 3.777309 9.791403 1.403538 8.225290 28 C 10.090777 4.397875 12.196533 2.425970 10.184659 29 C 9.508979 4.954635 11.033026 2.425551 9.245514 30 C 10.342775 5.214096 12.184405 2.807395 10.184112 31 C 11.612956 6.614132 13.458564 4.231687 11.318544 32 H 4.773010 4.222400 4.851911 5.680348 5.927230 33 H 3.264139 3.768745 6.109637 4.733858 3.892603 34 H 2.652420 4.405140 5.197467 5.996663 4.134082 35 H 6.309738 4.890208 5.711272 4.853405 6.498718 36 H 5.959339 5.810170 4.313410 6.357848 6.442333 37 H 6.870189 4.718017 5.939291 5.299417 7.528087 38 H 3.745299 5.584016 5.077305 5.662166 3.233590 39 H 4.630756 7.201548 3.375299 7.383619 4.210782 40 H 4.574114 8.513540 2.162322 10.004163 5.851627 41 H 5.588256 9.380802 2.143820 9.809148 5.276382 42 H 1.081566 6.844443 4.822644 8.335345 3.146581 43 H 7.522071 1.080758 9.787885 2.939629 8.432724 44 H 3.129542 8.504317 5.764733 8.832259 1.080919 45 H 9.005768 2.708421 11.298717 2.163366 9.506321 46 H 7.777201 4.045942 8.906271 2.146337 7.595045 47 H 10.900049 5.056742 13.176114 3.410038 11.046459 48 H 9.928949 5.899843 11.210765 3.409734 9.468667 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451657 2.452293 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734606 5.161794 6.871308 6.399480 7.168847 34 H 6.955302 6.571833 8.213750 7.890973 8.637573 35 H 6.225572 4.586018 7.152340 5.774820 6.967986 36 H 7.682176 6.278514 8.727075 7.515270 8.662730 37 H 6.519054 5.390883 7.583130 6.633874 7.641643 38 H 6.927632 5.443321 7.822246 6.537959 7.659989 39 H 8.748911 7.038402 9.653252 8.127751 9.384953 40 H 11.153726 10.296061 12.400280 11.631960 12.629325 41 H 11.172887 9.499171 12.119613 10.589279 11.862297 42 H 9.255665 8.802791 10.448104 10.048120 10.819048 43 H 2.899501 4.318190 4.233324 5.311759 5.286022 44 H 9.878180 8.704708 10.699653 9.622138 10.589351 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493084 3.323296 0.000000 34 H 10.012474 2.573917 1.777382 0.000000 35 H 8.201880 3.060710 4.261739 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523237 1.773749 37 H 8.933281 2.490629 4.906050 4.844865 1.770905 38 H 8.844294 4.030105 2.545931 3.488702 3.450563 39 H 10.542754 4.290552 4.498924 4.655663 3.447039 40 H 13.988726 4.534112 6.139672 4.712854 6.466360 41 H 13.013023 5.789955 6.570627 6.213112 5.494925 42 H 12.133749 4.677719 3.659833 2.547632 6.693047 43 H 6.614759 5.160043 4.578956 5.160191 5.955493 44 H 11.640428 6.868879 4.780296 5.185988 7.113025 45 H 4.581577 6.831970 5.837653 6.879648 6.722813 46 H 4.597807 5.565694 4.765183 6.144759 3.667607 47 H 2.672106 8.948540 7.712244 9.010739 8.191811 48 H 2.672910 8.043444 6.955026 8.483797 5.960765 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954055 4.796588 0.000000 39 H 3.081218 4.623949 2.399956 0.000000 40 H 4.984011 6.207746 6.003292 4.952618 0.000000 41 H 4.463302 6.231765 4.737228 2.503025 4.298581 42 H 6.173219 6.984113 4.554733 5.285815 4.175742 43 H 6.857831 5.701227 6.556690 8.253483 9.349848 44 H 7.131564 8.289168 3.756420 4.580514 6.634648 45 H 8.023233 6.800245 7.375093 9.220791 11.163546 46 H 5.405851 4.700767 4.634024 6.056378 9.559680 47 H 9.731609 8.533187 8.814924 10.696009 13.291150 48 H 7.733393 6.992166 6.707740 8.142540 11.996408 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419717 7.490150 0.000000 44 H 5.487894 4.162592 9.281931 0.000000 45 H 11.585916 9.171748 2.222611 10.194669 0.000000 46 H 8.502170 8.314990 4.795159 8.049588 4.295394 47 H 13.159659 11.215459 4.679584 11.567084 2.457524 48 H 10.561612 10.547248 6.336932 9.744498 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933549 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778943416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2819 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 591. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000940 -0.000004705 -0.000002186 2 9 -0.000000669 -0.000003248 -0.000002978 3 9 0.000000555 0.000002513 -0.000004228 4 8 0.000000363 0.000002167 0.000000551 5 7 -0.000000448 -0.000001592 0.000002969 6 7 -0.000000043 -0.000000381 -0.000001040 7 7 0.000000119 0.000000314 0.000004419 8 7 -0.000000438 -0.000001659 0.000004971 9 7 0.000000649 0.000003281 0.000004686 10 6 0.000000039 0.000000123 -0.000000597 11 6 -0.000000111 -0.000000523 -0.000002835 12 6 -0.000000444 -0.000002032 0.000001201 13 6 0.000000193 0.000000812 -0.000001647 14 6 0.000000392 0.000001709 -0.000004445 15 6 -0.000000353 -0.000001587 -0.000001972 16 6 -0.000000141 -0.000000925 -0.000002693 17 6 0.000000720 0.000003133 -0.000001388 18 6 -0.000000420 -0.000001859 -0.000000378 19 6 -0.000000043 -0.000000419 -0.000003620 20 6 0.000000808 0.000003753 -0.000002316 21 6 -0.000000628 -0.000002727 0.000003233 22 6 -0.000000852 -0.000004310 -0.000000791 23 6 0.000000482 0.000001953 -0.000003353 24 6 -0.000000182 -0.000000793 0.000000676 25 6 -0.000000019 0.000000199 0.000005721 26 6 -0.000000416 -0.000002221 0.000001364 27 6 0.000000401 0.000001722 0.000001104 28 6 -0.000000233 -0.000001173 0.000002262 29 6 0.000000653 0.000002780 0.000002199 30 6 0.000000280 0.000001336 0.000002733 31 6 0.000000269 0.000002343 0.000003927 32 1 -0.000000334 -0.000001886 -0.000003948 33 1 -0.000000465 -0.000002149 0.000002154 34 1 -0.000000786 -0.000003705 0.000000238 35 1 0.000000702 0.000003108 -0.000003406 36 1 0.000000586 0.000002487 -0.000005111 37 1 0.000000334 0.000001227 -0.000006058 38 1 0.000000444 0.000002266 0.000002206 39 1 0.000000956 0.000004501 -0.000000602 40 1 -0.000000324 -0.000001807 -0.000004473 41 1 0.000001198 0.000005582 -0.000002142 42 1 -0.000000940 -0.000004373 0.000002205 43 1 -0.000001235 -0.000005814 -0.000000563 44 1 0.000000253 0.000001557 0.000006990 45 1 -0.000000881 -0.000004168 0.000001007 46 1 0.000000557 0.000002809 0.000000620 47 1 -0.000000557 -0.000002314 0.000002833 48 1 0.000000948 0.000004698 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006990 RMS 0.000002407 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 0.000000028 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 3.41D-11 DEPred=-1.27D-12 R=-2.68D+01 Trust test=-2.68D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 Eigenvalues --- 0.00105 0.00257 0.00280 0.00486 0.00514 Eigenvalues --- 0.00694 0.00994 0.01314 0.01512 0.01561 Eigenvalues --- 0.01580 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02247 0.02259 0.02266 0.02276 0.02370 Eigenvalues --- 0.02387 0.02460 0.03125 0.03913 0.03949 Eigenvalues --- 0.04860 0.04945 0.05383 0.05525 0.05635 Eigenvalues --- 0.05684 0.05896 0.06324 0.06520 0.06570 Eigenvalues --- 0.07186 0.08329 0.08383 0.09417 0.12096 Eigenvalues --- 0.14547 0.15667 0.15860 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16010 0.16012 Eigenvalues --- 0.16024 0.16079 0.16151 0.16434 0.17203 Eigenvalues --- 0.17789 0.19099 0.20086 0.21136 0.22024 Eigenvalues --- 0.22431 0.22894 0.23428 0.23860 0.24115 Eigenvalues --- 0.24282 0.24553 0.24739 0.24940 0.24973 Eigenvalues --- 0.25123 0.25740 0.26100 0.26812 0.26904 Eigenvalues --- 0.27783 0.28469 0.29773 0.31167 0.32157 Eigenvalues --- 0.32958 0.33463 0.33505 0.34115 0.34395 Eigenvalues --- 0.34442 0.34519 0.34577 0.34914 0.35359 Eigenvalues --- 0.35375 0.35397 0.35443 0.35499 0.35577 Eigenvalues --- 0.35676 0.35867 0.35961 0.36433 0.36600 Eigenvalues --- 0.37509 0.41332 0.41525 0.42019 0.42298 Eigenvalues --- 0.43072 0.43404 0.44971 0.45447 0.46109 Eigenvalues --- 0.46351 0.46741 0.47062 0.47388 0.47462 Eigenvalues --- 0.47992 0.48909 0.50397 0.50988 0.51189 Eigenvalues --- 0.52393 0.53037 0.54473 0.55394 0.59612 Eigenvalues --- 0.63414 0.63833 1.22396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.02709743D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05412159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92140 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 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-0.00000 0.00000 -0.00000 -0.00000 0.00233 D103 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.652858D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474088 2.591839 2 9 0 -3.556553 -1.010145 1.735125 3 9 0 -6.955986 -0.992603 -1.492281 4 8 0 -0.810349 0.375869 -1.215157 5 7 0 -2.234205 1.998536 0.848027 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016910 2.782174 -0.242907 8 7 0 -3.910032 3.419711 0.835974 9 7 0 8.776989 0.626066 -1.724458 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408711 0.829657 1.069322 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756462 -2.418301 -0.979559 15 6 0 0.511061 -1.322071 0.856882 16 6 0 -3.938721 -0.806479 0.447399 17 6 0 -3.444716 -0.188197 -1.787160 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015076 0.143695 20 6 0 -4.773784 -0.386277 -2.145971 21 6 0 -3.370225 2.384588 1.459887 22 6 0 2.405882 -1.105398 2.371931 23 6 0 -5.667853 -0.797324 -1.168814 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050685 3.614680 -0.193374 26 6 0 5.137213 -0.466872 1.266040 27 6 0 4.110797 -0.365978 -0.916622 28 6 0 6.366094 -0.158247 0.710326 29 6 0 5.335815 -0.057066 -1.483571 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251184 32 1 0 -1.489986 -1.978027 0.997379 33 1 0 -0.365308 1.144773 1.163338 34 1 0 -1.726590 0.376680 2.009524 35 1 0 -0.106979 -1.970780 -1.733039 36 1 0 -1.745218 -2.573821 -1.418871 37 1 0 -0.345586 -3.392026 -0.703851 38 1 0 -1.053001 1.316759 -1.281915 39 1 0 -2.721946 0.128305 -2.531708 40 1 0 -5.976942 -1.332624 0.903275 41 1 0 -5.118391 -0.226945 -3.160979 42 1 0 -3.747896 1.890707 2.344890 43 1 0 3.078124 -1.066769 3.217292 44 1 0 -3.176134 4.395597 -0.930135 45 1 0 5.071506 -0.627017 2.338060 46 1 0 3.224035 -0.448708 -1.535629 47 1 0 7.247604 -0.076659 1.337497 48 1 0 5.420538 0.103950 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733563 4.687493 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898790 3.404072 6.059634 2.986158 0.000000 6 N 2.573922 5.375229 8.717594 3.126335 4.925417 7 N 5.813824 4.545856 6.340690 2.862056 1.360678 8 N 6.981173 4.533988 5.845265 4.804180 2.197335 9 N 9.353788 12.913643 15.817727 9.604116 11.390687 10 C 3.773225 2.883130 5.668706 1.410219 2.464855 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504287 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146435 6.381973 2.804603 5.003223 15 C 1.757752 4.173019 7.834787 2.987050 4.308479 16 C 5.197779 1.358592 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754133 3.631990 18 C 2.544736 6.277983 9.964889 4.348369 5.711321 19 C 6.517212 2.341198 2.346713 4.868528 4.337784 20 C 7.357226 4.115065 2.357318 4.141992 4.593562 21 C 5.756459 3.410966 5.742682 4.212336 1.346830 22 C 1.711814 5.997101 10.128643 5.040386 5.786804 23 C 7.468171 3.596629 1.342404 4.997387 4.865636 24 C 3.978107 7.663872 11.126524 5.173581 6.745749 25 C 6.934611 5.036270 6.177830 4.068542 2.088798 26 C 4.693682 8.723345 12.414918 6.499234 7.784008 27 C 4.984017 8.138487 11.099447 4.985693 6.997426 28 C 6.068430 10.011736 13.528689 7.449436 8.867684 29 C 6.297452 9.504871 12.327355 6.167237 8.183340 30 C 6.767659 10.373044 13.498189 7.314678 9.055362 31 C 8.187460 11.765473 14.760713 8.550478 10.322596 32 H 2.794332 2.398283 6.086593 3.301219 4.048360 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985032 6.922693 2.503935 5.190613 36 H 4.849246 3.959003 5.445892 3.100992 5.126830 37 H 3.967074 4.683190 7.076457 3.830728 5.918899 38 H 5.103055 4.559034 6.342132 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334266 3.893361 40 H 6.935883 2.579583 2.610140 5.839554 5.010764 41 H 8.311069 5.198516 2.597602 4.765379 5.416957 42 H 5.621640 2.970416 5.773145 4.857762 2.131545 43 H 2.446015 6.798454 11.084626 6.070258 6.574979 44 H 7.890651 6.039071 6.605754 4.672942 3.129695 45 H 4.412252 8.657581 12.627973 6.944591 7.904881 46 H 4.920806 7.549134 10.194632 4.130240 6.439193 47 H 6.764689 10.851697 14.511670 8.464717 9.718576 48 H 7.126543 10.010973 12.470222 6.378746 8.587973 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106397 13.240875 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326634 4.136748 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035425 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128960 4.244114 12.979154 2.567600 17 C 5.483450 3.639568 4.484903 12.248961 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017484 4.691070 14.269014 3.859426 20 C 6.818598 4.610975 4.911579 13.595071 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514940 22 C 2.317698 6.442956 7.920009 7.769774 4.745909 23 C 7.395065 5.196104 4.989238 14.525435 4.326309 24 C 2.450660 6.917627 8.860096 5.400709 5.556623 25 C 6.581959 1.328235 1.355009 12.295117 4.068012 26 C 3.741054 8.000918 9.856121 4.835862 6.807458 27 C 2.832078 6.921961 9.040837 4.838398 5.691765 28 C 4.876493 8.934734 10.881927 3.515073 7.930173 29 C 4.216659 7.978916 10.146623 3.516586 6.991813 30 C 5.076007 8.932991 11.023934 2.593315 8.019576 31 C 6.466955 10.101999 12.223042 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082475 2.717793 4.224640 9.601564 2.159531 34 H 4.035310 3.308192 3.924879 11.150336 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490300 6.759673 11.002250 2.756520 37 H 3.187911 6.412998 7.840670 10.020383 3.494200 38 H 3.837489 2.038652 4.131645 9.864157 1.932866 39 H 5.239733 3.574731 4.856561 11.537978 2.710731 40 H 7.610664 5.824702 5.182793 15.113568 4.721320 41 H 7.551748 5.214320 5.543814 13.995457 4.712516 42 H 6.455831 3.238475 2.154291 13.229953 3.899652 43 H 3.360469 7.262693 8.639069 7.730695 5.753901 44 H 7.313969 2.102193 2.147114 12.558561 4.908946 45 H 4.100026 8.278261 9.964953 5.639581 7.050792 46 H 2.451627 6.291044 8.454826 5.659160 4.960708 47 H 5.843661 9.823534 11.703375 3.494054 8.888628 48 H 4.848785 8.235668 10.466169 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861690 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409695 5.987520 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597439 3.470854 4.016450 6.502184 6.177424 26 C 6.158707 6.675987 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111023 5.282632 4.125231 28 C 7.352251 7.845535 9.431810 7.661225 5.971380 29 C 6.580601 7.265822 8.389308 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914589 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700649 3.758993 3.739540 39 H 3.729558 3.896651 2.129581 3.571764 4.902903 40 H 5.176908 5.056853 3.427819 5.654836 6.488177 41 H 5.612110 5.724821 3.426226 5.346686 7.002373 42 H 4.941360 2.867872 3.712625 6.210329 5.538485 43 H 4.943489 5.323711 7.137070 5.843309 3.496646 44 H 6.457734 4.453935 4.810893 7.230938 7.034241 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466473 6.299772 4.475809 3.721169 47 H 8.291782 8.707762 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672670 6.855188 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123584 2.426491 0.000000 21 C 3.395766 4.143439 6.899938 4.112570 4.759189 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554760 4.142135 7.401609 5.146842 4.773820 26 C 9.119106 9.113134 2.504181 10.485559 10.482183 27 C 8.176144 7.607577 2.480498 9.466471 8.969252 28 C 10.328531 10.123751 3.773090 11.685018 11.502491 29 C 9.503015 8.786757 3.757677 10.776235 10.136624 30 C 10.510862 9.986791 4.271324 11.827143 11.355029 31 C 11.859793 11.211329 5.695604 13.160988 12.568344 32 H 2.769712 3.844232 4.308319 3.996550 4.816393 33 H 4.133912 4.468222 3.673098 5.458642 5.721039 34 H 2.955270 4.205455 4.691759 4.242661 5.209187 35 H 4.559841 3.784312 4.074287 5.579456 4.945728 36 H 3.379041 2.952140 5.331982 4.161895 3.806078 37 H 4.573954 4.587232 4.289304 5.536639 5.542849 38 H 3.978196 2.870622 4.925269 5.028318 4.182242 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303286 4.635472 7.130852 3.951818 5.138573 43 H 7.548257 8.268246 2.220575 8.899571 9.533106 44 H 5.435138 4.670952 8.140082 5.901543 5.186237 45 H 9.208202 9.472911 2.734155 10.582475 10.821008 46 H 7.440798 6.678576 2.669555 8.680560 8.021316 47 H 11.245390 11.140092 4.649581 12.613027 12.519752 48 H 9.870590 8.903089 4.627660 11.085673 10.214225 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723740 8.821393 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657287 5.221765 8.219323 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264482 27 C 8.317398 3.777309 9.791408 1.403538 8.225299 28 C 10.090776 4.397875 12.196535 2.425970 10.184663 29 C 9.508983 4.954635 11.033031 2.425551 9.245523 30 C 10.342776 5.214096 12.184408 2.807395 10.184119 31 C 11.612958 6.614132 13.458568 4.231686 11.318552 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768748 6.109636 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996658 4.134081 35 H 6.309737 4.890208 5.711276 4.853406 6.498717 36 H 5.959338 5.810170 4.313414 6.357848 6.442331 37 H 6.870188 4.718016 5.939293 5.299416 7.528086 38 H 3.745299 5.584022 5.077303 5.662173 3.233590 39 H 4.630756 7.201550 3.375299 7.383623 4.210781 40 H 4.574107 8.513537 2.162322 10.004163 5.851618 41 H 5.588255 9.380803 2.143820 9.809152 5.276379 42 H 1.081566 6.844440 4.822640 8.335343 3.146581 43 H 7.522071 1.080758 9.787883 2.939630 8.432728 44 H 3.129542 8.504321 5.764725 8.832266 1.080919 45 H 9.005763 2.708421 11.298717 2.163366 9.506320 46 H 7.777207 4.045942 8.906277 2.146337 7.595056 47 H 10.900047 5.056742 13.176115 3.410038 11.046461 48 H 9.928955 5.899843 11.210772 3.409734 9.468679 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161794 6.871306 6.399481 7.168846 34 H 6.955296 6.571831 8.213744 7.890971 8.637569 35 H 6.225574 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390880 7.583130 6.633871 7.641641 38 H 6.927637 5.443331 7.822252 6.537968 7.659996 39 H 8.748915 7.038408 9.653256 8.127759 9.384959 40 H 11.153725 10.296063 12.400279 11.631963 12.629326 41 H 11.172891 9.499178 12.119617 10.589287 11.862303 42 H 9.255661 8.802792 10.448100 10.048121 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878184 8.704719 10.699659 9.622150 10.589360 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323299 0.000000 34 H 10.012470 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732853 4.523240 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844301 4.030105 2.545931 3.488702 3.450562 39 H 10.542760 4.290549 4.498923 4.655664 3.447039 40 H 13.988728 4.534112 6.139671 4.712854 6.466364 41 H 13.013030 5.789952 6.570626 6.213113 5.494927 42 H 12.133748 4.677718 3.659834 2.547631 6.693046 43 H 6.614759 5.160043 4.578959 5.160187 5.955493 44 H 11.640439 6.868877 4.780296 5.185987 7.113024 45 H 4.581576 6.831971 5.837650 6.879640 6.722816 46 H 4.597807 5.565693 4.765186 6.144760 3.667605 47 H 2.672106 8.948540 7.712241 9.010733 8.191812 48 H 2.672910 8.043444 6.955027 8.483796 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081216 4.623947 2.399954 0.000000 40 H 4.984017 6.207751 6.003290 4.952618 0.000000 41 H 4.463302 6.231765 4.737226 2.503025 4.298581 42 H 6.173219 6.984111 4.554733 5.285815 4.175735 43 H 6.857831 5.701226 6.556696 8.253485 9.349844 44 H 7.131561 8.289167 3.756420 4.580513 6.634639 45 H 8.023235 6.800248 7.375097 9.220794 11.163543 46 H 5.405850 4.700762 4.634035 6.056386 9.559683 47 H 9.731610 8.533188 8.814929 10.696013 13.291149 48 H 7.733392 6.992162 6.707750 8.142549 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056179 0.000000 43 H 10.419718 7.490147 0.000000 44 H 5.487889 4.162592 9.281936 0.000000 45 H 11.585918 9.171741 2.222611 10.194671 0.000000 46 H 8.502177 8.314994 4.795159 8.049601 4.295394 47 H 13.159663 11.215453 4.679584 11.567089 2.457524 48 H 10.561622 10.547252 6.336932 9.744513 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933554 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3780077543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2454 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 -0.000004738 -0.000002145 2 9 -0.000000657 -0.000003265 -0.000003036 3 9 0.000000555 0.000002511 -0.000004233 4 8 0.000000542 0.000002124 0.000000619 5 7 -0.000000422 -0.000001630 0.000003107 6 7 0.000000003 -0.000000343 -0.000001044 7 7 -0.000000025 0.000000446 0.000004482 8 7 -0.000000365 -0.000001734 0.000005021 9 7 0.000000601 0.000003265 0.000004713 10 6 0.000000024 0.000000154 -0.000000696 11 6 -0.000000068 -0.000000490 -0.000002861 12 6 -0.000000414 -0.000002036 0.000001208 13 6 0.000000109 0.000000724 -0.000001594 14 6 0.000000419 0.000001724 -0.000004456 15 6 -0.000000331 -0.000001599 -0.000001957 16 6 -0.000000149 -0.000000965 -0.000002683 17 6 0.000000669 0.000003122 -0.000001450 18 6 -0.000000372 -0.000001882 -0.000000403 19 6 -0.000000007 -0.000000410 -0.000003594 20 6 0.000000836 0.000003756 -0.000002315 21 6 -0.000000655 -0.000002752 0.000003290 22 6 -0.000000914 -0.000004273 -0.000000907 23 6 0.000000429 0.000001957 -0.000003382 24 6 -0.000000206 -0.000000809 0.000000691 25 6 0.000000037 0.000000285 0.000005471 26 6 -0.000000523 -0.000002233 0.000001348 27 6 0.000000355 0.000001716 0.000001109 28 6 -0.000000281 -0.000001194 0.000002383 29 6 0.000000524 0.000002754 0.000002158 30 6 0.000000199 0.000001314 0.000002746 31 6 0.000000571 0.000002428 0.000003783 32 1 -0.000000359 -0.000001872 -0.000003914 33 1 -0.000000467 -0.000002160 0.000002161 34 1 -0.000000780 -0.000003739 0.000000259 35 1 0.000000691 0.000003102 -0.000003389 36 1 0.000000582 0.000002502 -0.000005104 37 1 0.000000329 0.000001226 -0.000006056 38 1 0.000000451 0.000002261 0.000002223 39 1 0.000000933 0.000004482 -0.000000568 40 1 -0.000000335 -0.000001807 -0.000004472 41 1 0.000001185 0.000005580 -0.000002138 42 1 -0.000000923 -0.000004346 0.000002193 43 1 -0.000001212 -0.000005804 -0.000000538 44 1 0.000000239 0.000001609 0.000006971 45 1 -0.000000888 -0.000004174 0.000001027 46 1 0.000000583 0.000002814 0.000000642 47 1 -0.000000496 -0.000002309 0.000002858 48 1 0.000000961 0.000004709 0.000002472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006971 RMS 0.000002407 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 0.000000024 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 Eigenvalues --- 0.00106 0.00257 0.00279 0.00485 0.00515 Eigenvalues --- 0.00695 0.00994 0.01315 0.01510 0.01560 Eigenvalues --- 0.01581 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02247 0.02259 0.02265 0.02276 0.02368 Eigenvalues --- 0.02386 0.02460 0.03126 0.03913 0.03951 Eigenvalues --- 0.04855 0.04945 0.05382 0.05525 0.05635 Eigenvalues --- 0.05684 0.05896 0.06323 0.06513 0.06568 Eigenvalues --- 0.07181 0.08329 0.08386 0.09416 0.12096 Eigenvalues --- 0.14550 0.15663 0.15854 0.15965 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16012 Eigenvalues --- 0.16024 0.16080 0.16148 0.16428 0.17212 Eigenvalues --- 0.17765 0.19098 0.20112 0.21128 0.22021 Eigenvalues --- 0.22434 0.22890 0.23427 0.23856 0.24105 Eigenvalues --- 0.24283 0.24554 0.24743 0.24945 0.24973 Eigenvalues --- 0.25124 0.25750 0.26101 0.26813 0.26891 Eigenvalues --- 0.27786 0.28474 0.29774 0.31170 0.32160 Eigenvalues --- 0.32935 0.33433 0.33516 0.34120 0.34398 Eigenvalues --- 0.34443 0.34520 0.34578 0.34914 0.35359 Eigenvalues --- 0.35375 0.35398 0.35449 0.35497 0.35577 Eigenvalues --- 0.35676 0.35863 0.35960 0.36423 0.36604 Eigenvalues --- 0.37512 0.41343 0.41535 0.42027 0.42299 Eigenvalues --- 0.43071 0.43380 0.44972 0.45451 0.46102 Eigenvalues --- 0.46327 0.46740 0.47060 0.47376 0.47455 Eigenvalues --- 0.47991 0.48912 0.50404 0.50957 0.51215 Eigenvalues --- 0.52401 0.53035 0.54453 0.55419 0.59665 Eigenvalues --- 0.63388 0.63788 1.22401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.42003381D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05862087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92140 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 -0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 -0.00000 0.00000 -0.00000 -0.00000 1.89478 A25 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A26 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A27 2.14236 -0.00000 0.00000 -0.00000 -0.00000 2.14236 A28 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 -0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A40 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 0.00000 0.00000 0.00000 0.00000 2.16079 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A45 2.00053 -0.00000 0.00000 -0.00000 -0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 0.00000 0.00000 0.00000 0.00000 2.20277 A48 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 A51 2.06748 -0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A53 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21476 0.00000 0.00000 0.00000 0.00000 2.21476 A57 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A58 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A59 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24940 A60 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A61 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 -0.00000 0.00000 -0.00000 -0.00000 2.01723 A67 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A68 2.15093 0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A73 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 0.00000 0.00000 -0.00000 -0.00000 2.08813 A78 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A79 2.10111 -0.00000 0.00000 0.00000 0.00000 2.10111 A80 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A83 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 0.00000 0.00000 0.00000 0.00000 3.14196 D1 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 0.00000 0.00000 0.00000 0.00000 -2.86515 D6 -0.79004 -0.00000 0.00000 0.00000 0.00000 -0.79004 D7 1.33508 0.00000 0.00000 0.00000 0.00000 1.33508 D8 3.00412 -0.00000 0.00000 0.00000 0.00000 3.00412 D9 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D10 -1.03545 0.00000 0.00000 0.00000 0.00000 -1.03544 D11 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0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 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=-4.905547D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474087 2.591840 2 9 0 -3.556554 -1.010149 1.735123 3 9 0 -6.955985 -0.992605 -1.492284 4 8 0 -0.810347 0.375868 -1.215155 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595319 -1.030814 0.201874 7 7 0 -2.016907 2.782175 -0.242907 8 7 0 -3.910029 3.419715 0.835974 9 7 0 8.776988 0.626067 -1.724460 10 6 0 -1.520687 -0.153896 -0.118120 11 6 0 -0.845423 -1.511496 0.243057 12 6 0 -1.408712 0.829656 1.069323 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756463 -2.418302 -0.979557 15 6 0 0.511060 -1.322071 0.856883 16 6 0 -3.938721 -0.806481 0.447397 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273684 -1.015079 0.143693 20 6 0 -4.773783 -0.386278 -2.145972 21 6 0 -3.370224 2.384590 1.459887 22 6 0 2.405881 -1.105397 2.371932 23 6 0 -5.667853 -0.797325 -1.168816 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050681 3.614682 -0.193374 26 6 0 5.137213 -0.466873 1.266039 27 6 0 4.110795 -0.365976 -0.916622 28 6 0 6.366093 -0.158248 0.710325 29 6 0 5.335813 -0.057063 -1.483572 30 6 0 6.476999 0.049794 -0.674105 31 6 0 7.740047 0.366489 -1.251186 32 1 0 -1.489987 -1.978026 0.997381 33 1 0 -0.365309 1.144771 1.163341 34 1 0 -1.726593 0.376679 2.009525 35 1 0 -0.106980 -1.970782 -1.733037 36 1 0 -1.745219 -2.573822 -1.418869 37 1 0 -0.345587 -3.392028 -0.703848 38 1 0 -1.052998 1.316758 -1.281913 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976942 -1.332628 0.903273 41 1 0 -5.118390 -0.226946 -3.160980 42 1 0 -3.747896 1.890710 2.344890 43 1 0 3.078124 -1.066766 3.217293 44 1 0 -3.176128 4.395599 -0.930135 45 1 0 5.071506 -0.627021 2.338059 46 1 0 3.224033 -0.448705 -1.535629 47 1 0 7.247605 -0.076662 1.337495 48 1 0 5.420535 0.103954 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733565 4.687494 0.000000 4 O 4.510698 4.262257 6.302252 0.000000 5 N 4.898789 3.404076 6.059636 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126333 4.925417 7 N 5.813822 4.545859 6.340694 2.862056 1.360678 8 N 6.981173 4.533994 5.845271 4.804181 2.197335 9 N 9.353789 12.913643 15.817725 9.604113 11.390686 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134938 6.373352 2.385322 3.822961 12 C 3.504287 2.905408 6.376104 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420924 2.836948 14 C 3.989004 4.146432 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987048 4.308479 16 C 5.197780 1.358591 3.591780 3.734803 3.306661 17 C 6.197943 3.618646 3.614282 2.754135 3.631991 18 C 2.544736 6.277983 9.964889 4.348366 5.711320 19 C 6.517213 2.341198 2.346713 4.868529 4.337787 20 C 7.357227 4.115065 2.357318 4.141993 4.593564 21 C 5.756460 3.410972 5.742686 4.212337 1.346830 22 C 1.711814 5.997102 10.128644 5.040383 5.786802 23 C 7.468172 3.596629 1.342404 4.997389 4.865639 24 C 3.978107 7.663872 11.126523 5.173578 6.745748 25 C 6.934610 5.036275 6.177836 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499232 7.784008 27 C 4.984017 8.138486 11.099445 4.985689 6.997423 28 C 6.068430 10.011737 13.528688 7.449433 8.867683 29 C 6.297452 9.504870 12.327352 6.167233 8.183337 30 C 6.767659 10.373044 13.498187 7.314675 9.055360 31 C 8.187460 11.765473 14.760711 8.550475 10.322595 32 H 2.794332 2.398281 6.086593 3.301219 4.048360 33 H 3.184368 3.892898 7.420089 2.538998 2.078728 34 H 3.145132 2.312433 6.440818 3.352322 2.058438 35 H 4.436618 4.985029 6.922691 2.503935 5.190613 36 H 4.849246 3.958999 5.445890 3.100993 5.126830 37 H 3.967074 4.683187 7.076455 3.830728 5.918900 38 H 5.103053 4.559035 6.342135 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935884 2.579583 2.610140 5.839555 5.010768 41 H 8.311070 5.198516 2.597602 4.765381 5.416959 42 H 5.621642 2.970422 5.773148 4.857763 2.131545 43 H 2.446015 6.798455 11.084627 6.070255 6.574978 44 H 7.890650 6.039076 6.605761 4.672943 3.129695 45 H 4.412252 8.657583 12.627974 6.944589 7.904882 46 H 4.920806 7.549132 10.194629 4.130236 6.439189 47 H 6.764689 10.851698 14.511670 8.464715 9.718577 48 H 7.126543 10.010972 12.470219 6.378742 8.587969 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617899 11.106393 13.240871 0.000000 10 C 3.252825 2.980322 4.403402 10.451352 0.000000 11 C 2.487966 4.477069 5.836112 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677255 3.326636 4.136751 11.872866 1.529565 14 C 2.975195 5.401512 6.879213 10.035425 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128964 4.244119 12.979153 2.567600 17 C 5.483449 3.639570 4.484906 12.248959 2.547305 18 C 1.377245 6.107104 7.885082 6.864623 4.422532 19 C 6.869267 5.017488 4.691077 14.269012 3.859426 20 C 6.818597 4.610977 4.911583 13.595069 3.840419 21 C 6.156639 2.211119 1.323684 12.680190 3.514941 22 C 2.317698 6.442954 7.920008 7.769774 4.745908 23 C 7.395064 5.196108 4.989244 14.525433 4.326309 24 C 2.450660 6.917624 8.860094 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295112 4.068013 26 C 3.741054 8.000917 9.856120 4.835863 6.807457 27 C 2.832078 6.921957 9.040833 4.838399 5.691763 28 C 4.876492 8.934732 10.881925 3.515073 7.930173 29 C 4.216659 7.978911 10.146619 3.516586 6.991811 30 C 5.076007 8.932988 11.023930 2.593316 8.019575 31 C 6.466955 10.101995 12.223039 1.169024 9.344293 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082475 2.717793 4.224639 9.601564 2.159531 34 H 4.035311 3.308193 3.924879 11.150338 2.202448 35 H 2.743218 5.334689 7.079580 9.255732 2.812045 36 H 4.020806 5.490301 6.759674 11.002250 2.756520 37 H 3.187912 6.412999 7.840672 10.020384 3.494200 38 H 3.837486 2.038652 4.131646 9.864153 1.932866 39 H 5.239733 3.574732 4.856562 11.537975 2.710732 40 H 7.610663 5.824707 5.182800 15.113567 4.721320 41 H 7.551747 5.214322 5.543817 13.995454 4.712516 42 H 6.455832 3.238475 2.154291 13.229953 3.899653 43 H 3.360469 7.262690 8.639067 7.730695 5.753900 44 H 7.313967 2.102193 2.147114 12.558555 4.908947 45 H 4.100026 8.278261 9.964954 5.639581 7.050792 46 H 2.451627 6.291038 8.454821 5.659161 4.960706 47 H 5.843661 9.823533 11.703374 3.494054 8.888628 48 H 4.848785 8.235662 10.466163 3.496467 7.360498 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841996 4.498229 17 C 3.553763 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861687 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799457 2.533356 3.409698 5.987521 5.400678 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079037 2.796808 5.175435 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016453 6.502185 6.177424 26 C 6.158707 6.675988 8.310769 6.601984 4.722294 27 C 5.217392 5.986525 7.111021 5.282633 4.125231 28 C 7.352251 7.845536 9.431809 7.661224 5.971380 29 C 6.580601 7.265822 8.389306 6.553267 5.509647 30 C 7.542989 8.113702 9.476142 7.649037 6.310179 31 C 8.914588 9.449819 10.781090 8.945363 7.717087 32 H 1.096411 2.809779 2.636882 2.154109 2.110499 33 H 2.851874 1.093996 3.455851 4.176183 2.635763 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514583 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700651 3.758993 3.739538 39 H 3.729559 3.896652 2.129581 3.571765 4.902903 40 H 5.176907 5.056854 3.427819 5.654833 6.488177 41 H 5.612111 5.724822 3.426226 5.346686 7.002373 42 H 4.941362 2.867872 3.712627 6.210331 5.538487 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453936 4.810896 7.230939 7.034241 45 H 6.338879 6.762014 8.541414 6.941217 4.845064 46 H 4.566588 5.466471 6.299769 4.475811 3.721169 47 H 8.291782 8.707764 10.400052 8.655468 6.867537 48 H 7.049205 7.764557 8.672667 6.855189 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395771 4.143441 6.899938 4.112575 4.759191 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554765 4.142138 7.401607 5.146848 4.773824 26 C 9.119106 9.113133 2.504181 10.485559 10.482183 27 C 8.176143 7.607575 2.480498 9.466470 8.969250 28 C 10.328530 10.123750 3.773090 11.685018 11.502489 29 C 9.503013 8.786754 3.757677 10.776233 10.136621 30 C 10.510861 9.986789 4.271324 11.827142 11.355027 31 C 11.859792 11.211327 5.695604 13.160987 12.568342 32 H 2.769711 3.844233 4.308319 3.996550 4.816394 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209186 35 H 4.559839 3.784312 4.074286 5.579454 4.945727 36 H 3.379037 2.952140 5.331982 4.161891 3.806078 37 H 4.573951 4.587232 4.289305 5.536637 5.542849 38 H 3.978198 2.870624 4.925266 5.028320 4.182244 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303291 4.635474 7.130853 3.951823 5.138575 43 H 7.548257 8.268245 2.220575 8.899572 9.533106 44 H 5.435144 4.670955 8.140079 5.901549 5.186242 45 H 9.208203 9.472911 2.734155 10.582475 10.821008 46 H 7.440796 6.678573 2.669555 8.680558 8.021313 47 H 11.245390 11.140091 4.649581 12.613027 12.519751 48 H 9.870588 8.903085 4.627660 11.085670 10.214222 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723744 8.821394 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657284 5.221770 8.219320 0.000000 26 C 8.974682 3.015109 11.080937 1.403912 9.264480 27 C 8.317395 3.777309 9.791406 1.403538 8.225294 28 C 10.090775 4.397875 12.196534 2.425970 10.184660 29 C 9.508980 4.954635 11.033029 2.425551 9.245518 30 C 10.342775 5.214096 12.184407 2.807395 10.184115 31 C 11.612957 6.614132 13.458567 4.231687 11.318547 32 H 4.773010 4.222400 4.851910 5.680348 5.927229 33 H 3.264140 3.768745 6.109637 4.733857 3.892603 34 H 2.652420 4.405137 5.197467 5.996660 4.134082 35 H 6.309738 4.890208 5.711274 4.853405 6.498718 36 H 5.959339 5.810170 4.313412 6.357848 6.442332 37 H 6.870189 4.718017 5.939292 5.299417 7.528087 38 H 3.745300 5.584018 5.077305 5.662169 3.233590 39 H 4.630757 7.201549 3.375299 7.383621 4.210782 40 H 4.574113 8.513538 2.162322 10.004163 5.851625 41 H 5.588257 9.380803 2.143820 9.809151 5.276382 42 H 1.081566 6.844441 4.822644 8.335343 3.146581 43 H 7.522070 1.080758 9.787883 2.939630 8.432725 44 H 3.129542 8.504318 5.764731 8.832262 1.080919 45 H 9.005765 2.708421 11.298717 2.163366 9.506320 46 H 7.777204 4.045942 8.906274 2.146337 7.595050 47 H 10.900047 5.056742 13.176115 3.410038 11.046459 48 H 9.928951 5.899843 11.210769 3.409734 9.468672 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452293 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734605 5.161794 6.871307 6.399480 7.168846 34 H 6.955299 6.571832 8.213747 7.890972 8.637571 35 H 6.225573 4.586018 7.152340 5.774820 6.967987 36 H 7.682176 6.278514 8.727076 7.515270 8.662730 37 H 6.519055 5.390882 7.583130 6.633872 7.641642 38 H 6.927634 5.443325 7.822248 6.537963 7.659992 39 H 8.748913 7.038406 9.653255 8.127756 9.384957 40 H 11.153725 10.296062 12.400279 11.631961 12.629325 41 H 11.172890 9.499175 12.119616 10.589283 11.862300 42 H 9.255662 8.802791 10.448101 10.048120 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878181 8.704713 10.699655 9.622143 10.589355 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323297 0.000000 34 H 10.012472 2.573918 1.777382 0.000000 35 H 8.201880 3.060710 4.261738 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523238 1.773749 37 H 8.933280 2.490629 4.906050 4.844865 1.770905 38 H 8.844297 4.030105 2.545931 3.488702 3.450562 39 H 10.542758 4.290551 4.498924 4.655664 3.447040 40 H 13.988727 4.534111 6.139672 4.712854 6.466361 41 H 13.013027 5.789954 6.570627 6.213113 5.494926 42 H 12.133748 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578957 5.160188 5.955493 44 H 11.640433 6.868879 4.780296 5.185988 7.113025 45 H 4.581577 6.831971 5.837651 6.879644 6.722815 46 H 4.597807 5.565694 4.765184 6.144759 3.667606 47 H 2.672106 8.948540 7.712242 9.010736 8.191811 48 H 2.672910 8.043444 6.955026 8.483796 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954054 4.796588 0.000000 39 H 3.081217 4.623948 2.399956 0.000000 40 H 4.984013 6.207748 6.003292 4.952618 0.000000 41 H 4.463302 6.231765 4.737228 2.503025 4.298581 42 H 6.173220 6.984113 4.554733 5.285816 4.175741 43 H 6.857831 5.701227 6.556692 8.253484 9.349845 44 H 7.131563 8.289168 3.756420 4.580514 6.634646 45 H 8.023234 6.800247 7.375095 9.220793 11.163544 46 H 5.405851 4.700765 4.634029 6.056382 9.559681 47 H 9.731610 8.533188 8.814926 10.696012 13.291149 48 H 7.733392 6.992164 6.707745 8.142545 11.996410 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419717 7.490147 0.000000 44 H 5.487893 4.162592 9.281932 0.000000 45 H 11.585917 9.171744 2.222611 10.194669 0.000000 46 H 8.502174 8.314991 4.795159 8.049594 4.295394 47 H 13.159662 11.215455 4.679584 11.567086 2.457524 48 H 10.561618 10.547249 6.336932 9.744505 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933551 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778800839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1460 486. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 2 cycles NFock= 2 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000917 -0.000004701 -0.000002193 2 9 -0.000000678 -0.000003242 -0.000003019 3 9 0.000000527 0.000002511 -0.000004235 4 8 0.000000361 0.000002175 0.000000568 5 7 -0.000000455 -0.000001599 0.000002994 6 7 0.000000015 -0.000000366 -0.000001103 7 7 0.000000057 0.000000331 0.000004450 8 7 -0.000000468 -0.000001663 0.000005001 9 7 0.000000631 0.000003277 0.000004693 10 6 0.000000034 0.000000143 -0.000000603 11 6 -0.000000111 -0.000000522 -0.000002850 12 6 -0.000000447 -0.000002019 0.000001195 13 6 0.000000150 0.000000793 -0.000001677 14 6 0.000000400 0.000001707 -0.000004456 15 6 -0.000000382 -0.000001601 -0.000001891 16 6 -0.000000095 -0.000000923 -0.000002670 17 6 0.000000739 0.000003134 -0.000001355 18 6 -0.000000384 -0.000001849 -0.000000322 19 6 -0.000000026 -0.000000419 -0.000003601 20 6 0.000000851 0.000003762 -0.000002325 21 6 -0.000000589 -0.000002756 0.000003234 22 6 -0.000000904 -0.000004313 -0.000000868 23 6 0.000000470 0.000001949 -0.000003362 24 6 -0.000000213 -0.000000800 0.000000655 25 6 0.000000064 0.000000199 0.000005644 26 6 -0.000000498 -0.000002235 0.000001354 27 6 0.000000379 0.000001715 0.000001127 28 6 -0.000000239 -0.000001186 0.000002351 29 6 0.000000547 0.000002764 0.000002164 30 6 0.000000220 0.000001323 0.000002741 31 6 0.000000457 0.000002390 0.000003847 32 1 -0.000000331 -0.000001891 -0.000003937 33 1 -0.000000471 -0.000002155 0.000002155 34 1 -0.000000786 -0.000003706 0.000000233 35 1 0.000000698 0.000003106 -0.000003396 36 1 0.000000590 0.000002492 -0.000005109 37 1 0.000000334 0.000001225 -0.000006058 38 1 0.000000453 0.000002260 0.000002197 39 1 0.000000947 0.000004496 -0.000000585 40 1 -0.000000335 -0.000001810 -0.000004469 41 1 0.000001188 0.000005581 -0.000002147 42 1 -0.000000944 -0.000004371 0.000002210 43 1 -0.000001225 -0.000005813 -0.000000559 44 1 0.000000242 0.000001571 0.000006989 45 1 -0.000000881 -0.000004169 0.000001017 46 1 0.000000584 0.000002813 0.000000638 47 1 -0.000000517 -0.000002309 0.000002847 48 1 0.000000958 0.000004703 0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 Trust test= 0.00D+00 RLast= 8.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 Eigenvalues --- 0.00105 0.00257 0.00278 0.00486 0.00515 Eigenvalues --- 0.00694 0.00994 0.01314 0.01511 0.01560 Eigenvalues --- 0.01579 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02247 0.02259 0.02266 0.02276 0.02369 Eigenvalues --- 0.02387 0.02460 0.03125 0.03914 0.03951 Eigenvalues --- 0.04859 0.04947 0.05382 0.05525 0.05635 Eigenvalues --- 0.05684 0.05896 0.06323 0.06522 0.06576 Eigenvalues --- 0.07185 0.08331 0.08389 0.09416 0.12095 Eigenvalues --- 0.14550 0.15663 0.15853 0.15966 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16012 Eigenvalues --- 0.16024 0.16080 0.16147 0.16438 0.17209 Eigenvalues --- 0.17798 0.19102 0.20084 0.21142 0.22021 Eigenvalues --- 0.22430 0.22897 0.23428 0.23860 0.24115 Eigenvalues --- 0.24288 0.24555 0.24748 0.24949 0.24975 Eigenvalues --- 0.25122 0.25757 0.26102 0.26824 0.26915 Eigenvalues --- 0.27782 0.28478 0.29773 0.31177 0.32163 Eigenvalues --- 0.32928 0.33428 0.33519 0.34124 0.34401 Eigenvalues --- 0.34444 0.34520 0.34577 0.34913 0.35360 Eigenvalues --- 0.35375 0.35399 0.35455 0.35498 0.35578 Eigenvalues --- 0.35676 0.35862 0.35961 0.36417 0.36600 Eigenvalues --- 0.37514 0.41335 0.41529 0.42036 0.42301 Eigenvalues --- 0.43069 0.43358 0.44987 0.45460 0.46091 Eigenvalues --- 0.46362 0.46742 0.47070 0.47372 0.47455 Eigenvalues --- 0.47991 0.48926 0.50403 0.50948 0.51225 Eigenvalues --- 0.52433 0.53032 0.54451 0.55436 0.59688 Eigenvalues --- 0.63378 0.63747 1.22420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.25801131D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05283974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 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=-4.817976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591838 2 9 0 -3.556552 -1.010145 1.735125 3 9 0 -6.955986 -0.992605 -1.492279 4 8 0 -0.810350 0.375870 -1.215158 5 7 0 -2.234205 1.998536 0.848027 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016911 2.782174 -0.242908 8 7 0 -3.910032 3.419711 0.835976 9 7 0 8.776990 0.626064 -1.724457 10 6 0 -1.520687 -0.153895 -0.118122 11 6 0 -0.845423 -1.511496 0.243055 12 6 0 -1.408711 0.829657 1.069321 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756462 -2.418300 -0.979561 15 6 0 0.511061 -1.322070 0.856881 16 6 0 -3.938721 -0.806479 0.447399 17 6 0 -3.444717 -0.188197 -1.787160 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015077 0.143696 20 6 0 -4.773784 -0.386278 -2.145970 21 6 0 -3.370224 2.384588 1.459888 22 6 0 2.405881 -1.105398 2.371931 23 6 0 -5.667854 -0.797325 -1.168813 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050686 3.614680 -0.193373 26 6 0 5.137213 -0.466871 1.266041 27 6 0 4.110798 -0.365979 -0.916622 28 6 0 6.366094 -0.158246 0.710327 29 6 0 5.335816 -0.057067 -1.483571 30 6 0 6.477001 0.049793 -0.674103 31 6 0 7.740049 0.366487 -1.251183 32 1 0 -1.489986 -1.978026 0.997378 33 1 0 -0.365308 1.144773 1.163336 34 1 0 -1.726589 0.376680 2.009523 35 1 0 -0.106978 -1.970779 -1.733040 36 1 0 -1.745217 -2.573820 -1.418873 37 1 0 -0.345585 -3.392026 -0.703852 38 1 0 -1.053002 1.316759 -1.281916 39 1 0 -2.721947 0.128305 -2.531708 40 1 0 -5.976942 -1.332624 0.903277 41 1 0 -5.118393 -0.226947 -3.160978 42 1 0 -3.747894 1.890707 2.344892 43 1 0 3.078123 -1.066769 3.217292 44 1 0 -3.176137 4.395597 -0.930134 45 1 0 5.071505 -0.627016 2.338060 46 1 0 3.224036 -0.448710 -1.535629 47 1 0 7.247604 -0.076658 1.337499 48 1 0 5.420539 0.103948 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414182 0.000000 3 F 8.733562 4.687494 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898789 3.404072 6.059634 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126336 4.925417 7 N 5.813824 4.545855 6.340690 2.862056 1.360678 8 N 6.981172 4.533988 5.845267 4.804181 2.197335 9 N 9.353789 12.913642 15.817729 9.604117 11.390688 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504287 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836946 14 C 3.989004 4.146435 6.381974 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987050 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754133 3.631990 18 C 2.544736 6.277982 9.964889 4.348370 5.711321 19 C 6.517211 2.341198 2.346713 4.868528 4.337784 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410966 5.742683 4.212337 1.346829 22 C 1.711814 5.997100 10.128643 5.040387 5.786803 23 C 7.468170 3.596629 1.342404 4.997387 4.865637 24 C 3.978107 7.663871 11.126524 5.173583 6.745750 25 C 6.934611 5.036269 6.177831 4.068543 2.088798 26 C 4.693682 8.723344 12.414918 6.499235 7.784008 27 C 4.984017 8.138487 11.099448 4.985695 6.997427 28 C 6.068430 10.011735 13.528689 7.449437 8.867684 29 C 6.297452 9.504871 12.327356 6.167238 8.183341 30 C 6.767659 10.373043 13.498190 7.314680 9.055362 31 C 8.187460 11.765473 14.760715 8.550480 10.322597 32 H 2.794332 2.398283 6.086592 3.301219 4.048360 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145129 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985032 6.922694 2.503935 5.190613 36 H 4.849246 3.959004 5.445892 3.100991 5.126830 37 H 3.967074 4.683191 7.076457 3.830728 5.918899 38 H 5.103056 4.559033 6.342132 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334266 3.893362 40 H 6.935881 2.579583 2.610140 5.839554 5.010764 41 H 8.311069 5.198516 2.597602 4.765379 5.416958 42 H 5.621638 2.970416 5.773147 4.857763 2.131545 43 H 2.446015 6.798452 11.084625 6.070259 6.574979 44 H 7.890651 6.039070 6.605754 4.672943 3.129695 45 H 4.412252 8.657580 12.627973 6.944592 7.904880 46 H 4.920806 7.549134 10.194634 4.130242 6.439195 47 H 6.764689 10.851696 14.511670 8.464718 9.718576 48 H 7.126543 10.010973 12.470224 6.378748 8.587975 6 7 8 9 10 6 N 0.000000 7 N 5.271140 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106400 13.240877 0.000000 10 C 3.252826 2.980321 4.403401 10.451354 0.000000 11 C 2.487967 4.477069 5.836111 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326634 4.136749 11.872868 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944189 6.483131 8.876042 2.538358 16 C 5.544025 4.128960 4.244114 12.979154 2.567600 17 C 5.483451 3.639568 4.484905 12.248963 2.547305 18 C 1.377245 6.107107 7.885083 6.864623 4.422533 19 C 6.869268 5.017484 4.691070 14.269014 3.859426 20 C 6.818598 4.610974 4.911581 13.595073 3.840419 21 C 6.156639 2.211119 1.323684 12.680193 3.514940 22 C 2.317698 6.442957 7.920008 7.769774 4.745909 23 C 7.395065 5.196104 4.989239 14.525436 4.326309 24 C 2.450660 6.917628 8.860096 5.400709 5.556623 25 C 6.581960 1.328235 1.355009 12.295120 4.068012 26 C 3.741054 8.000920 9.856121 4.835863 6.807458 27 C 2.832078 6.921963 9.040839 4.838399 5.691766 28 C 4.876492 8.934736 10.881927 3.515073 7.930173 29 C 4.216659 7.978918 10.146625 3.516586 6.991813 30 C 5.076007 8.932994 11.023935 2.593316 8.019576 31 C 6.466955 10.102002 12.223044 1.169024 9.344295 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082474 2.717793 4.224639 9.601564 2.159531 34 H 4.035309 3.308192 3.924879 11.150335 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490299 6.759674 11.002250 2.756520 37 H 3.187911 6.412998 7.840671 10.020382 3.494200 38 H 3.837490 2.038652 4.131646 9.864160 1.932866 39 H 5.239734 3.574732 4.856563 11.537980 2.710731 40 H 7.610664 5.824702 5.182793 15.113569 4.721320 41 H 7.551749 5.214320 5.543816 13.995460 4.712516 42 H 6.455830 3.238475 2.154291 13.229953 3.899652 43 H 3.360469 7.262694 8.639068 7.730695 5.753901 44 H 7.313970 2.102193 2.147114 12.558565 4.908947 45 H 4.100026 8.278262 9.964952 5.639581 7.050792 46 H 2.451627 6.291047 8.454828 5.659160 4.960709 47 H 5.843661 9.823536 11.703374 3.494054 8.888629 48 H 4.848785 8.235671 10.466171 3.496466 7.360501 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179198 3.076472 1.394660 3.841999 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891751 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861690 5.836621 20 C 4.733453 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409696 5.987521 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610424 7.042696 5.291550 3.578411 25 C 5.597439 3.470854 4.016450 6.502185 6.177424 26 C 6.158707 6.675987 8.310770 6.601985 4.722294 27 C 5.217392 5.986526 7.111024 5.282632 4.125231 28 C 7.352251 7.845535 9.431810 7.661225 5.971380 29 C 6.580601 7.265823 8.389309 6.553266 5.509647 30 C 7.542989 8.113702 9.476144 7.649037 6.310179 31 C 8.914589 9.449819 10.781092 8.945363 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036678 35 H 2.158979 4.170153 3.514585 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427368 2.700649 3.758992 3.739541 39 H 3.729557 3.896652 2.129581 3.571763 4.902903 40 H 5.176908 5.056853 3.427819 5.654837 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538485 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810893 7.230938 7.034242 45 H 6.338879 6.762011 8.541414 6.941218 4.845064 46 H 4.566588 5.466473 6.299773 4.475809 3.721169 47 H 8.291782 8.707762 10.400053 8.655468 6.867537 48 H 7.049205 7.764559 8.672671 6.855187 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784430 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395767 4.143441 6.899937 4.112571 4.759191 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777290 1.464054 9.278652 9.145673 25 C 4.554760 4.142136 7.401610 5.146841 4.773821 26 C 9.119105 9.113135 2.504181 10.485559 10.482184 27 C 8.176145 7.607578 2.480498 9.466472 8.969254 28 C 10.328530 10.123752 3.773090 11.685018 11.502492 29 C 9.503015 8.786759 3.757677 10.776236 10.136625 30 C 10.510862 9.986792 4.271324 11.827143 11.355030 31 C 11.859793 11.211331 5.695604 13.160989 12.568346 32 H 2.769711 3.844231 4.308319 3.996550 4.816392 33 H 4.133912 4.468222 3.673097 5.458642 5.721040 34 H 2.955271 4.205456 4.691757 4.242662 5.209187 35 H 4.559842 3.784313 4.074286 5.579457 4.945729 36 H 3.379042 2.952140 5.331982 4.161896 3.806078 37 H 4.573954 4.587231 4.289304 5.536640 5.542849 38 H 3.978196 2.870622 4.925271 5.028318 4.182242 39 H 3.351035 1.084860 6.558150 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303288 4.635474 7.130851 3.951820 5.138575 43 H 7.548256 8.268246 2.220575 8.899570 9.533106 44 H 5.435138 4.670953 8.140083 5.901542 5.186238 45 H 9.208202 9.472912 2.734155 10.582474 10.821008 46 H 7.440799 6.678578 2.669555 8.680561 8.021318 47 H 11.245389 11.140093 4.649581 12.613026 12.519753 48 H 9.870590 8.903091 4.627660 11.085674 10.214227 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723742 8.821393 0.000000 24 C 7.994655 2.533732 9.796694 0.000000 25 C 2.085307 7.657287 5.221765 8.219324 0.000000 26 C 8.974680 3.015109 11.080937 1.403912 9.264482 27 C 8.317398 3.777309 9.791409 1.403538 8.225301 28 C 10.090775 4.397875 12.196536 2.425970 10.184664 29 C 9.508984 4.954635 11.033032 2.425551 9.245526 30 C 10.342777 5.214096 12.184409 2.807395 10.184122 31 C 11.612959 6.614132 13.458570 4.231687 11.318555 32 H 4.773009 4.222400 4.851908 5.680348 5.927228 33 H 3.264140 3.768748 6.109636 4.733857 3.892603 34 H 2.652420 4.405134 5.197468 5.996657 4.134081 35 H 6.309737 4.890208 5.711277 4.853405 6.498718 36 H 5.959339 5.810170 4.313414 6.357848 6.442331 37 H 6.870188 4.718016 5.939293 5.299416 7.528086 38 H 3.745300 5.584023 5.077303 5.662175 3.233591 39 H 4.630758 7.201550 3.375299 7.383624 4.210782 40 H 4.574108 8.513536 2.162322 10.004162 5.851618 41 H 5.588257 9.380803 2.143820 9.809153 5.276380 42 H 1.081566 6.844438 4.822643 8.335342 3.146581 43 H 7.522069 1.080758 9.787882 2.939630 8.432728 44 H 3.129542 8.504322 5.764725 8.832268 1.080919 45 H 9.005762 2.708422 11.298716 2.163366 9.506320 46 H 7.777209 4.045942 8.906278 2.146337 7.595059 47 H 10.900046 5.056742 13.176115 3.410039 11.046462 48 H 9.928956 5.899843 11.210773 3.409734 9.468682 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161794 6.871306 6.399481 7.168846 34 H 6.955294 6.571830 8.213743 7.890970 8.637568 35 H 6.225574 4.586017 7.152341 5.774819 6.967986 36 H 7.682177 6.278513 8.727076 7.515269 8.662730 37 H 6.519055 5.390879 7.583130 6.633870 7.641641 38 H 6.927639 5.443333 7.822253 6.537970 7.659998 39 H 8.748916 7.038410 9.653258 8.127761 9.384961 40 H 11.153724 10.296063 12.400279 11.631963 12.629326 41 H 11.172892 9.499180 12.119619 10.589289 11.862305 42 H 9.255659 8.802792 10.448098 10.048121 10.819046 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878186 8.704723 10.699662 9.622154 10.589364 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323300 0.000000 34 H 10.012470 2.573920 1.777382 0.000000 35 H 8.201880 3.060710 4.261736 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523240 1.773749 37 H 8.933278 2.490629 4.906050 4.844866 1.770905 38 H 8.844303 4.030105 2.545931 3.488702 3.450562 39 H 10.542762 4.290548 4.498923 4.655665 3.447040 40 H 13.988728 4.534112 6.139671 4.712855 6.466365 41 H 13.013032 5.789952 6.570626 6.213114 5.494928 42 H 12.133748 4.677718 3.659833 2.547631 6.693047 43 H 6.614759 5.160042 4.578960 5.160185 5.955493 44 H 11.640443 6.868877 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837649 6.879639 6.722816 46 H 4.597807 5.565693 4.765186 6.144759 3.667604 47 H 2.672106 8.948540 7.712241 9.010731 8.191812 48 H 2.672910 8.043443 6.955027 8.483795 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081215 4.623947 2.399955 0.000000 40 H 4.984018 6.207751 6.003290 4.952618 0.000000 41 H 4.463301 6.231764 4.737226 2.503025 4.298581 42 H 6.173220 6.984112 4.554734 5.285817 4.175737 43 H 6.857831 5.701226 6.556697 8.253486 9.349842 44 H 7.131561 8.289167 3.756420 4.580514 6.634638 45 H 8.023235 6.800248 7.375098 9.220795 11.163542 46 H 5.405849 4.700761 4.634037 6.056388 9.559684 47 H 9.731610 8.533188 8.814931 10.696014 13.291148 48 H 7.733391 6.992161 6.707753 8.142551 11.996413 41 42 43 44 45 41 H 0.000000 42 H 6.056182 0.000000 43 H 10.419718 7.490144 0.000000 44 H 5.487890 4.162592 9.281937 0.000000 45 H 11.585918 9.171738 2.222611 10.194671 0.000000 46 H 8.502180 8.314994 4.795159 8.049605 4.295394 47 H 13.159664 11.215451 4.679585 11.567091 2.457524 48 H 10.561624 10.547252 6.336932 9.744517 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933554 0.0608058 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779638370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2521 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2656 3. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000775 -0.000004685 -0.000002212 2 9 -0.000000695 -0.000003249 -0.000003130 3 9 0.000000428 0.000002491 -0.000004267 4 8 0.000000518 0.000002164 0.000000611 5 7 -0.000000506 -0.000001596 0.000003110 6 7 0.000000219 -0.000000268 -0.000001309 7 7 -0.000000050 0.000000381 0.000004571 8 7 -0.000000443 -0.000001717 0.000005074 9 7 0.000000670 0.000003283 0.000004676 10 6 -0.000000086 0.000000172 -0.000000687 11 6 -0.000000190 -0.000000482 -0.000002976 12 6 -0.000000458 -0.000001966 0.000001224 13 6 -0.000000026 0.000000695 -0.000001663 14 6 0.000000381 0.000001705 -0.000004473 15 6 -0.000000528 -0.000001694 -0.000001656 16 6 0.000000015 -0.000000926 -0.000002700 17 6 0.000000809 0.000003106 -0.000001265 18 6 -0.000000313 -0.000001909 -0.000000040 19 6 0.000000056 -0.000000425 -0.000003486 20 6 0.000000927 0.000003792 -0.000002394 21 6 -0.000000491 -0.000002865 0.000003271 22 6 -0.000001020 -0.000004301 -0.000000941 23 6 0.000000436 0.000001954 -0.000003359 24 6 -0.000000266 -0.000000803 0.000000560 25 6 0.000000119 0.000000299 0.000005387 26 6 -0.000000554 -0.000002247 0.000001414 27 6 0.000000469 0.000001740 0.000001086 28 6 -0.000000193 -0.000001168 0.000002321 29 6 0.000000532 0.000002746 0.000002226 30 6 0.000000213 0.000001335 0.000002617 31 6 0.000000371 0.000002376 0.000003895 32 1 -0.000000337 -0.000001877 -0.000003907 33 1 -0.000000457 -0.000002170 0.000002161 34 1 -0.000000764 -0.000003735 0.000000233 35 1 0.000000710 0.000003118 -0.000003397 36 1 0.000000602 0.000002507 -0.000005095 37 1 0.000000343 0.000001210 -0.000006045 38 1 0.000000469 0.000002237 0.000002219 39 1 0.000000900 0.000004475 -0.000000568 40 1 -0.000000363 -0.000001814 -0.000004472 41 1 0.000001154 0.000005581 -0.000002167 42 1 -0.000000928 -0.000004321 0.000002168 43 1 -0.000001286 -0.000005806 -0.000000651 44 1 0.000000224 0.000001623 0.000006969 45 1 -0.000000875 -0.000004172 0.000001027 46 1 0.000000580 0.000002814 0.000000648 47 1 -0.000000499 -0.000002312 0.000002868 48 1 0.000000958 0.000004702 0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006969 RMS 0.000002409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000049 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00257 0.00276 0.00486 0.00515 Eigenvalues --- 0.00695 0.00994 0.01315 0.01511 0.01559 Eigenvalues --- 0.01580 0.01803 0.01886 0.02030 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02248 0.02259 0.02265 0.02276 0.02368 Eigenvalues --- 0.02386 0.02460 0.03126 0.03914 0.03953 Eigenvalues --- 0.04856 0.04947 0.05380 0.05524 0.05636 Eigenvalues --- 0.05684 0.05897 0.06324 0.06512 0.06573 Eigenvalues --- 0.07181 0.08330 0.08391 0.09414 0.12096 Eigenvalues --- 0.14551 0.15653 0.15844 0.15965 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16013 Eigenvalues --- 0.16024 0.16082 0.16145 0.16431 0.17212 Eigenvalues --- 0.17785 0.19094 0.20112 0.21137 0.22019 Eigenvalues --- 0.22432 0.22892 0.23427 0.23860 0.24100 Eigenvalues --- 0.24288 0.24554 0.24751 0.24959 0.24982 Eigenvalues --- 0.25124 0.25773 0.26102 0.26825 0.26901 Eigenvalues --- 0.27781 0.28476 0.29770 0.31167 0.32161 Eigenvalues --- 0.32916 0.33363 0.33530 0.34132 0.34402 Eigenvalues --- 0.34445 0.34521 0.34578 0.34912 0.35361 Eigenvalues --- 0.35374 0.35399 0.35462 0.35497 0.35579 Eigenvalues --- 0.35676 0.35858 0.35959 0.36414 0.36598 Eigenvalues --- 0.37515 0.41340 0.41533 0.42022 0.42306 Eigenvalues --- 0.43068 0.43317 0.45022 0.45462 0.46079 Eigenvalues --- 0.46433 0.46749 0.47096 0.47353 0.47455 Eigenvalues --- 0.47991 0.48938 0.50412 0.50920 0.51221 Eigenvalues --- 0.52484 0.53033 0.54453 0.55498 0.59739 Eigenvalues --- 0.63353 0.63670 1.22406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.57216337D-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= 1.05362300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 -0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62221 R35 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-0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D106 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D107 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 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=-1.045082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748769 -1.474089 2.591837 2 9 0 -3.556551 -1.010145 1.735124 3 9 0 -6.955987 -0.992608 -1.492277 4 8 0 -0.810350 0.375869 -1.215160 5 7 0 -2.234204 1.998537 0.848026 6 7 0 1.595320 -1.030812 0.201872 7 7 0 -2.016910 2.782175 -0.242909 8 7 0 -3.910028 3.419715 0.835978 9 7 0 8.776990 0.626065 -1.724456 10 6 0 -1.520687 -0.153895 -0.118123 11 6 0 -0.845423 -1.511496 0.243053 12 6 0 -1.408710 0.829657 1.069319 13 6 0 -2.986977 -0.390777 -0.483435 14 6 0 -0.756462 -2.418300 -0.979563 15 6 0 0.511060 -1.322071 0.856880 16 6 0 -3.938720 -0.806480 0.447399 17 6 0 -3.444719 -0.188199 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273683 -1.015079 0.143697 20 6 0 -4.773786 -0.386280 -2.145970 21 6 0 -3.370221 2.384591 1.459889 22 6 0 2.405880 -1.105398 2.371931 23 6 0 -5.667855 -0.797327 -1.168811 24 6 0 3.989000 -0.576470 0.465688 25 6 0 -3.050684 3.614682 -0.193374 26 6 0 5.137212 -0.466871 1.266042 27 6 0 4.110797 -0.365978 -0.916621 28 6 0 6.366093 -0.158247 0.710328 29 6 0 5.335815 -0.057066 -1.483570 30 6 0 6.477000 0.049793 -0.674102 31 6 0 7.740048 0.366487 -1.251182 32 1 0 -1.489987 -1.978026 0.997376 33 1 0 -0.365307 1.144772 1.163334 34 1 0 -1.726588 0.376680 2.009522 35 1 0 -0.106977 -1.970779 -1.733041 36 1 0 -1.745217 -2.573819 -1.418875 37 1 0 -0.345585 -3.392026 -0.703854 38 1 0 -1.053002 1.316759 -1.281918 39 1 0 -2.721950 0.128304 -2.531709 40 1 0 -5.976941 -1.332627 0.903279 41 1 0 -5.118396 -0.226950 -3.160978 42 1 0 -3.747889 1.890712 2.344894 43 1 0 3.078122 -1.066769 3.217292 44 1 0 -3.176134 4.395599 -0.930134 45 1 0 5.071505 -0.627017 2.338061 46 1 0 3.224036 -0.448708 -1.535629 47 1 0 7.247604 -0.076659 1.337500 48 1 0 5.420539 0.103949 -2.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414179 0.000000 3 F 8.733561 4.687494 0.000000 4 O 4.510701 4.262257 6.302252 0.000000 5 N 4.898789 3.404073 6.059637 2.986159 0.000000 6 N 2.573922 5.375226 8.717595 3.126337 4.925416 7 N 5.813824 4.545856 6.340693 2.862056 1.360678 8 N 6.981171 4.533991 5.845275 4.804182 2.197335 9 N 9.353789 12.913640 15.817730 9.604117 11.390686 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373351 2.385322 3.822961 12 C 3.504287 2.905407 6.376104 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420924 2.836948 14 C 3.989004 4.146435 6.381974 2.804602 5.003224 15 C 1.757752 4.173016 7.834786 2.987051 4.308478 16 C 5.197776 1.358591 3.591780 3.734803 3.306660 17 C 6.197942 3.618646 3.614282 2.754135 3.631993 18 C 2.544736 6.277980 9.964889 4.348371 5.711319 19 C 6.517209 2.341198 2.346713 4.868529 4.337786 20 C 7.357225 4.115065 2.357318 4.141993 4.593565 21 C 5.756457 3.410969 5.742690 4.212338 1.346829 22 C 1.711814 5.997097 10.128642 5.040388 5.786802 23 C 7.468169 3.596629 1.342405 4.997388 4.865639 24 C 3.978107 7.663869 11.126525 5.173583 6.745748 25 C 6.934611 5.036272 6.177837 4.068544 2.088798 26 C 4.693682 8.723342 12.414918 6.499236 7.784006 27 C 4.984017 8.138485 11.099449 4.985695 6.997424 28 C 6.068431 10.011733 13.528690 7.449438 8.867682 29 C 6.297451 9.504869 12.327357 6.167238 8.183339 30 C 6.767659 10.373041 13.498191 7.314680 9.055360 31 C 8.187460 11.765471 14.760716 8.550479 10.322595 32 H 2.794332 2.398281 6.086590 3.301219 4.048360 33 H 3.184371 3.892897 7.420090 2.538998 2.078728 34 H 3.145128 2.312432 6.440820 3.352322 2.058437 35 H 4.436618 4.985032 6.922696 2.503935 5.190613 36 H 4.849246 3.959005 5.445893 3.100990 5.126831 37 H 3.967073 4.683190 7.076456 3.830727 5.918900 38 H 5.103057 4.559033 6.342134 0.973966 2.529174 39 H 6.392518 4.494274 4.501548 2.334267 3.893364 40 H 6.935879 2.579583 2.610140 5.839555 5.010767 41 H 8.311068 5.198516 2.597602 4.765381 5.416961 42 H 5.621637 2.970421 5.773154 4.857764 2.131545 43 H 2.446014 6.798449 11.084624 6.070259 6.574977 44 H 7.890652 6.039072 6.605760 4.672944 3.129695 45 H 4.412253 8.657578 12.627973 6.944593 7.904879 46 H 4.920805 7.549132 10.194635 4.130241 6.439192 47 H 6.764690 10.851694 14.511671 8.464719 9.718575 48 H 7.126543 10.010971 12.470225 6.378747 8.587972 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107611 2.270319 0.000000 9 N 7.617898 11.106398 13.240873 0.000000 10 C 3.252827 2.980322 4.403402 10.451354 0.000000 11 C 2.487967 4.477069 5.836112 10.051422 1.558688 12 C 3.638407 2.429851 3.608246 10.563859 1.545941 13 C 4.677257 3.326635 4.136753 11.872868 1.529565 14 C 2.975195 5.401512 6.879215 10.035423 2.540403 15 C 1.299802 4.944189 6.483131 8.876042 2.538358 16 C 5.544025 4.128961 4.244119 12.979154 2.567599 17 C 5.483452 3.639570 4.484910 12.248964 2.547305 18 C 1.377245 6.107107 7.885081 6.864623 4.422534 19 C 6.869267 5.017486 4.691077 14.269014 3.859425 20 C 6.818599 4.610977 4.911588 13.595074 3.840419 21 C 6.156637 2.211119 1.323684 12.680189 3.514941 22 C 2.317698 6.442957 7.920006 7.769774 4.745909 23 C 7.395066 5.196106 4.989247 14.525437 4.326309 24 C 2.450660 6.917627 8.860094 5.400709 5.556623 25 C 6.581959 1.328235 1.355009 12.295117 4.068013 26 C 3.741054 8.000919 9.856118 4.835863 6.807459 27 C 2.832077 6.921962 9.040836 4.838398 5.691766 28 C 4.876492 8.934735 10.881924 3.515073 7.930174 29 C 4.216658 7.978916 10.146621 3.516586 6.991813 30 C 5.076006 8.932992 11.023931 2.593315 8.019576 31 C 6.466955 10.102000 12.223040 1.169024 9.344295 32 H 3.324027 4.947269 5.917623 10.936200 2.138395 33 H 3.082472 2.717794 4.224639 9.601561 2.159531 34 H 4.035307 3.308192 3.924879 11.150333 2.202449 35 H 2.743218 5.334689 7.079582 9.255730 2.812046 36 H 4.020806 5.490299 6.759677 11.002249 2.756520 37 H 3.187912 6.412998 7.840673 10.020382 3.494200 38 H 3.837490 2.038652 4.131647 9.864159 1.932866 39 H 5.239736 3.574733 4.856567 11.537982 2.710731 40 H 7.610663 5.824704 5.182800 15.113568 4.721320 41 H 7.551750 5.214323 5.543823 13.995462 4.712516 42 H 6.455829 3.238475 2.154291 13.229949 3.899654 43 H 3.360469 7.262694 8.639065 7.730696 5.753901 44 H 7.313970 2.102193 2.147114 12.558563 4.908947 45 H 4.100026 8.278262 9.964950 5.639581 7.050793 46 H 2.451626 6.291045 8.454826 5.659160 4.960709 47 H 5.843661 9.823535 11.703371 3.494054 8.888629 48 H 4.848784 8.235669 10.466168 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895198 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841999 4.498228 17 C 3.553761 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442218 5.891751 4.265151 2.218297 19 C 4.457105 4.381534 2.451953 4.861690 5.836619 20 C 4.733453 4.810439 2.440642 4.650646 6.149993 21 C 4.799457 2.533355 3.409700 5.987523 5.400676 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075356 5.079037 2.796808 5.175437 6.523632 24 C 4.929046 5.610423 7.042696 5.291550 3.578411 25 C 5.597440 3.470855 4.016453 6.502186 6.177425 26 C 6.158707 6.675986 8.310770 6.601985 4.722294 27 C 5.217392 5.986524 7.111024 5.282632 4.125231 28 C 7.352251 7.845534 9.431811 7.661225 5.971380 29 C 6.580601 7.265821 8.389309 6.553266 5.509647 30 C 7.542989 8.113700 9.476144 7.649037 6.310179 31 C 8.914588 9.449817 10.781092 8.945362 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851874 1.093996 3.455852 4.176182 2.635763 34 H 2.731679 1.090970 2.896964 4.205673 3.036677 35 H 2.158979 4.170153 3.514586 1.090796 2.740526 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758992 3.739541 39 H 3.729557 3.896652 2.129580 3.571763 4.902905 40 H 5.176907 5.056854 3.427819 5.654837 6.488175 41 H 5.612110 5.724823 3.426226 5.346686 7.002374 42 H 4.941362 2.867872 3.712630 6.210333 5.538484 43 H 4.943489 5.323709 7.137069 5.843309 3.496646 44 H 6.457735 4.453936 4.810895 7.230939 7.034242 45 H 6.338880 6.762011 8.541415 6.941219 4.845065 46 H 4.566588 5.466471 6.299773 4.475809 3.721169 47 H 8.291783 8.707761 10.400053 8.655468 6.867537 48 H 7.049204 7.764556 8.672671 6.855187 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370562 0.000000 18 C 6.647495 6.784431 0.000000 19 C 1.384873 2.785148 8.006384 0.000000 20 C 2.756713 1.390827 8.123585 2.426491 0.000000 21 C 3.395772 4.143445 6.899935 4.112577 4.759196 22 C 6.636801 7.236629 1.376632 7.996804 8.513293 23 C 2.366881 2.386572 8.637088 1.387611 1.386779 24 C 7.931078 7.777292 1.464054 9.278651 9.145674 25 C 4.554764 4.142140 7.401609 5.146846 4.773826 26 C 9.119104 9.113136 2.504181 10.485558 10.482185 27 C 8.176144 7.607580 2.480498 9.466471 8.969255 28 C 10.328530 10.123753 3.773090 11.685017 11.502493 29 C 9.503014 8.786760 3.757677 10.776235 10.136627 30 C 10.510861 9.986794 4.271324 11.827143 11.355032 31 C 11.859792 11.211332 5.695604 13.160989 12.568348 32 H 2.769710 3.844230 4.308319 3.996548 4.816390 33 H 4.133912 4.468222 3.673096 5.458642 5.721040 34 H 2.955271 4.205456 4.691755 4.242662 5.209188 35 H 4.559843 3.784315 4.074286 5.579459 4.945730 36 H 3.379042 2.952139 5.331982 4.161896 3.806077 37 H 4.573953 4.587231 4.289305 5.536639 5.542848 38 H 3.978197 2.870624 4.925271 5.028319 4.182244 39 H 3.351035 1.084860 6.558153 3.869944 2.150262 40 H 2.153833 3.867858 8.670409 1.082761 3.411901 41 H 3.840296 2.165657 8.884519 3.400902 1.083690 42 H 3.303294 4.635478 7.130848 3.951826 5.138581 43 H 7.548254 8.268246 2.220574 8.899567 9.533106 44 H 5.435141 4.670957 8.140083 5.901547 5.186243 45 H 9.208201 9.472913 2.734155 10.582473 10.821009 46 H 7.440798 6.678579 2.669555 8.680561 8.021320 47 H 11.245389 11.140095 4.649581 12.613026 12.519754 48 H 9.870589 8.903092 4.627660 11.085673 10.214229 21 22 23 24 25 21 C 0.000000 22 C 6.809933 0.000000 23 C 4.723748 8.821392 0.000000 24 C 7.994652 2.533733 9.796694 0.000000 25 C 2.085307 7.657286 5.221771 8.219323 0.000000 26 C 8.974677 3.015109 11.080938 1.403912 9.264481 27 C 8.317395 3.777309 9.791409 1.403538 8.225299 28 C 10.090772 4.397876 12.196536 2.425970 10.184663 29 C 9.508980 4.954635 11.033033 2.425551 9.245523 30 C 10.342773 5.214097 12.184410 2.807395 10.184119 31 C 11.612955 6.614133 13.458571 4.231687 11.318552 32 H 4.773011 4.222400 4.851907 5.680348 5.927229 33 H 3.264139 3.768746 6.109637 4.733854 3.892603 34 H 2.652420 4.405132 5.197468 5.996655 4.134082 35 H 6.309739 4.890208 5.711278 4.853405 6.498719 36 H 5.959342 5.810170 4.313415 6.357848 6.442332 37 H 6.870190 4.718016 5.939293 5.299417 7.528087 38 H 3.745301 5.584023 5.077305 5.662175 3.233591 39 H 4.630761 7.201551 3.375299 7.383627 4.210786 40 H 4.574113 8.513533 2.162322 10.004161 5.851623 41 H 5.588262 9.380803 2.143820 9.809155 5.276385 42 H 1.081565 6.844434 4.822649 8.335338 3.146581 43 H 7.522066 1.080758 9.787881 2.939630 8.432727 44 H 3.129542 8.504322 5.764731 8.832267 1.080919 45 H 9.005759 2.708422 11.298717 2.163366 9.506320 46 H 7.777206 4.045941 8.906279 2.146336 7.595057 47 H 10.900043 5.056743 13.176116 3.410039 11.046461 48 H 9.928953 5.899843 11.210774 3.409734 9.468679 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512440 8.389206 33 H 5.734602 5.161791 6.871304 6.399478 7.168843 34 H 6.955293 6.571828 8.213741 7.890968 8.637566 35 H 6.225573 4.586017 7.152340 5.774818 6.967985 36 H 7.682177 6.278513 8.727076 7.515268 8.662729 37 H 6.519056 5.390880 7.583131 6.633870 7.641641 38 H 6.927639 5.443332 7.822254 6.537969 7.659998 39 H 8.748918 7.038413 9.653261 8.127763 9.384964 40 H 11.153722 10.296063 12.400278 11.631963 12.629325 41 H 11.172894 9.499182 12.119621 10.589291 11.862307 42 H 9.255655 8.802789 10.448095 10.048118 10.819043 43 H 2.899502 4.318191 4.233325 5.311759 5.286023 44 H 9.878185 8.704721 10.699660 9.622152 10.589362 45 H 1.085905 3.403536 2.131953 3.872928 3.392141 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157861 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785004 0.000000 33 H 8.493080 3.323299 0.000000 34 H 10.012467 2.573920 1.777382 0.000000 35 H 8.201879 3.060710 4.261735 4.705367 0.000000 36 H 9.931958 2.501676 4.732851 4.523240 1.773750 37 H 8.933279 2.490629 4.906049 4.844865 1.770905 38 H 8.844303 4.030105 2.545930 3.488702 3.450562 39 H 10.542765 4.290548 4.498924 4.655665 3.447042 40 H 13.988727 4.534110 6.139672 4.712855 6.466366 41 H 13.013035 5.789950 6.570628 6.213115 5.494930 42 H 12.133744 4.677720 3.659832 2.547631 6.693049 43 H 6.614760 5.160042 4.578958 5.160183 5.955492 44 H 11.640441 6.868878 4.780296 5.185988 7.113027 45 H 4.581577 6.831972 5.837649 6.879637 6.722815 46 H 4.597807 5.565693 4.765182 6.144757 3.667604 47 H 2.672106 8.948540 7.712239 9.010730 8.191812 48 H 2.672909 8.043442 6.955024 8.483793 5.960762 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954051 4.796587 0.000000 39 H 3.081213 4.623946 2.399957 0.000000 40 H 4.984019 6.207750 6.003291 4.952618 0.000000 41 H 4.463301 6.231764 4.737228 2.503026 4.298581 42 H 6.173224 6.984114 4.554735 5.285820 4.175744 43 H 6.857831 5.701226 6.556697 8.253487 9.349839 44 H 7.131563 8.289168 3.756421 4.580517 6.634643 45 H 8.023235 6.800249 7.375099 9.220797 11.163540 46 H 5.405849 4.700762 4.634036 6.056390 9.559683 47 H 9.731610 8.533188 8.814931 10.696017 13.291147 48 H 7.733390 6.992161 6.707751 8.142553 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056187 0.000000 43 H 10.419718 7.490140 0.000000 44 H 5.487896 4.162592 9.281936 0.000000 45 H 11.585920 9.171735 2.222612 10.194671 0.000000 46 H 8.502182 8.314991 4.795159 8.049603 4.295394 47 H 13.159667 11.215447 4.679586 11.567090 2.457524 48 H 10.561627 10.547249 6.336932 9.744515 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778153905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2825 1658. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001186 -0.000004768 -0.000002130 2 9 -0.000000624 -0.000003279 -0.000002855 3 9 0.000000714 0.000002541 -0.000004187 4 8 0.000000382 0.000002118 0.000000587 5 7 -0.000000299 -0.000001722 0.000003024 6 7 -0.000000356 -0.000000483 -0.000000746 7 7 0.000000067 0.000000425 0.000004347 8 7 -0.000000349 -0.000001659 0.000004882 9 7 0.000000558 0.000003257 0.000004734 10 6 0.000000189 0.000000129 -0.000000618 11 6 0.000000081 -0.000000523 -0.000002691 12 6 -0.000000384 -0.000002079 0.000001126 13 6 0.000000335 0.000000840 -0.000001609 14 6 0.000000469 0.000001740 -0.000004447 15 6 -0.000000096 -0.000001476 -0.000002298 16 6 -0.000000297 -0.000000954 -0.000002668 17 6 0.000000550 0.000003147 -0.000001585 18 6 -0.000000426 -0.000001809 -0.000000797 19 6 -0.000000154 -0.000000404 -0.000003770 20 6 0.000000719 0.000003709 -0.000002220 21 6 -0.000000791 -0.000002574 0.000003215 22 6 -0.000000807 -0.000004285 -0.000000829 23 6 0.000000481 0.000001956 -0.000003402 24 6 -0.000000136 -0.000000801 0.000000739 25 6 -0.000000080 0.000000207 0.000005763 26 6 -0.000000499 -0.000002220 0.000001249 27 6 0.000000245 0.000001682 0.000001187 28 6 -0.000000330 -0.000001215 0.000002440 29 6 0.000000480 0.000002759 0.000002106 30 6 0.000000198 0.000001298 0.000002886 31 6 0.000000715 0.000002461 0.000003717 32 1 -0.000000362 -0.000001898 -0.000003934 33 1 -0.000000489 -0.000002151 0.000002158 34 1 -0.000000811 -0.000003721 0.000000285 35 1 0.000000659 0.000003075 -0.000003363 36 1 0.000000563 0.000002486 -0.000005124 37 1 0.000000310 0.000001256 -0.000006077 38 1 0.000000434 0.000002291 0.000002205 39 1 0.000000993 0.000004511 -0.000000592 40 1 -0.000000299 -0.000001802 -0.000004474 41 1 0.000001223 0.000005576 -0.000002092 42 1 -0.000000956 -0.000004424 0.000002276 43 1 -0.000001086 -0.000005805 -0.000000377 44 1 0.000000264 0.000001532 0.000007014 45 1 -0.000000892 -0.000004173 0.000001038 46 1 0.000000608 0.000002817 0.000000650 47 1 -0.000000505 -0.000002304 0.000002833 48 1 0.000000977 0.000004717 0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007014 RMS 0.000002409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000053 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= 1.36D-12 DEPred=-1.05D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.90D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00257 0.00279 0.00485 0.00516 Eigenvalues --- 0.00693 0.00993 0.01315 0.01510 0.01558 Eigenvalues --- 0.01577 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02248 0.02259 0.02266 0.02277 0.02365 Eigenvalues --- 0.02387 0.02460 0.03125 0.03914 0.03952 Eigenvalues --- 0.04865 0.04948 0.05380 0.05524 0.05636 Eigenvalues --- 0.05685 0.05895 0.06322 0.06523 0.06579 Eigenvalues --- 0.07188 0.08327 0.08393 0.09414 0.12094 Eigenvalues --- 0.14547 0.15662 0.15837 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16011 0.16013 Eigenvalues --- 0.16024 0.16083 0.16141 0.16440 0.17226 Eigenvalues --- 0.17820 0.19091 0.20076 0.21127 0.22021 Eigenvalues --- 0.22430 0.22897 0.23427 0.23862 0.24111 Eigenvalues --- 0.24298 0.24554 0.24750 0.24957 0.24974 Eigenvalues --- 0.25125 0.25743 0.26101 0.26828 0.26919 Eigenvalues --- 0.27782 0.28480 0.29770 0.31158 0.32190 Eigenvalues --- 0.32911 0.33403 0.33530 0.34125 0.34404 Eigenvalues --- 0.34445 0.34522 0.34576 0.34914 0.35361 Eigenvalues --- 0.35374 0.35400 0.35461 0.35498 0.35581 Eigenvalues --- 0.35677 0.35864 0.35970 0.36409 0.36596 Eigenvalues --- 0.37523 0.41333 0.41536 0.42061 0.42302 Eigenvalues --- 0.43049 0.43325 0.45034 0.45462 0.46074 Eigenvalues --- 0.46343 0.46741 0.47093 0.47363 0.47458 Eigenvalues --- 0.48002 0.48930 0.50455 0.50953 0.51246 Eigenvalues --- 0.52479 0.53031 0.54454 0.55458 0.59717 Eigenvalues --- 0.63371 0.63724 1.22428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.75456219D-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= 1.05480367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62221 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A41 2.16079 -0.00000 0.00000 -0.00000 -0.00000 2.16079 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 -0.00000 0.00000 -0.00000 -0.00000 2.00053 A46 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A47 2.20277 -0.00000 0.00000 -0.00000 -0.00000 2.20277 A48 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A53 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A54 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 0.00000 0.00000 0.00000 0.00000 2.21476 A57 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A61 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A65 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 -0.00000 0.00000 -0.00000 -0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A72 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A78 2.09470 -0.00000 0.00000 0.00000 0.00000 2.09470 A79 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A80 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 0.00000 0.00000 0.00000 0.00000 -2.86516 D6 -0.79004 0.00000 0.00000 0.00000 0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 0.00000 0.00000 -0.00000 -0.00000 3.00412 D9 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 -0.00000 -0.00000 -1.03544 D11 1.04760 0.00000 0.00000 -0.00000 -0.00000 1.04760 D12 3.10390 0.00000 0.00000 -0.00000 -0.00000 3.10389 D13 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 D14 -2.28452 -0.00000 0.00000 -0.00000 -0.00000 -2.28453 D15 -0.22823 -0.00000 0.00000 -0.00000 -0.00000 -0.22823 D16 -0.02399 -0.00000 0.00000 -0.00000 -0.00000 -0.02399 D17 3.12609 -0.00000 0.00000 -0.00000 -0.00000 3.12609 D18 -2.99028 0.00000 0.00000 0.00000 0.00000 -2.99028 D19 0.15980 -0.00000 0.00000 0.00000 0.00000 0.15980 D20 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D21 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D22 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D23 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D24 -0.00533 -0.00000 0.00000 -0.00000 -0.00000 -0.00533 D25 3.12731 0.00000 0.00000 -0.00000 -0.00000 3.12731 D26 0.01906 -0.00000 0.00000 -0.00000 -0.00000 0.01906 D27 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 -3.14078 -0.00000 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0.00000 3.13606 D84 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D85 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00503 D86 3.13622 -0.00000 0.00000 0.00000 0.00000 3.13622 D87 -3.13473 -0.00000 0.00000 -0.00000 -0.00000 -3.13473 D88 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D89 -3.11299 -0.00000 0.00000 0.00000 0.00000 -3.11299 D90 0.02848 0.00000 0.00000 0.00000 0.00000 0.02848 D91 0.02669 -0.00000 0.00000 0.00000 0.00000 0.02669 D92 -3.11502 0.00000 0.00000 0.00000 0.00000 -3.11502 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D95 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D96 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D99 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D100 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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=-1.207116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474086 2.591840 2 9 0 -3.556554 -1.010146 1.735124 3 9 0 -6.955985 -0.992605 -1.492284 4 8 0 -0.810348 0.375870 -1.215156 5 7 0 -2.234206 1.998536 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016910 2.782175 -0.242906 8 7 0 -3.910032 3.419712 0.835976 9 7 0 8.776990 0.626064 -1.724460 10 6 0 -1.520687 -0.153896 -0.118120 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408712 0.829656 1.069323 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756462 -2.418301 -0.979559 15 6 0 0.511060 -1.322070 0.856882 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902561 1.038561 19 6 0 -5.273683 -1.015077 0.143693 20 6 0 -4.773782 -0.386277 -2.145972 21 6 0 -3.370226 2.384588 1.459888 22 6 0 2.405881 -1.105396 2.371931 23 6 0 -5.667853 -0.797325 -1.168815 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050685 3.614680 -0.193372 26 6 0 5.137213 -0.466871 1.266040 27 6 0 4.110797 -0.365979 -0.916623 28 6 0 6.366094 -0.158247 0.710325 29 6 0 5.335815 -0.057067 -1.483572 30 6 0 6.477000 0.049792 -0.674105 31 6 0 7.740048 0.366486 -1.251185 32 1 0 -1.489986 -1.978026 0.997380 33 1 0 -0.365309 1.144772 1.163339 34 1 0 -1.726591 0.376679 2.009525 35 1 0 -0.106979 -1.970780 -1.733038 36 1 0 -1.745218 -2.573821 -1.418871 37 1 0 -0.345586 -3.392026 -0.703850 38 1 0 -1.053000 1.316759 -1.281914 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976943 -1.332626 0.903273 41 1 0 -5.118390 -0.226946 -3.160980 42 1 0 -3.747896 1.890707 2.344892 43 1 0 3.078124 -1.066765 3.217292 44 1 0 -3.176134 4.395598 -0.930133 45 1 0 5.071505 -0.627016 2.338059 46 1 0 3.224035 -0.448710 -1.535630 47 1 0 7.247604 -0.076658 1.337497 48 1 0 5.420538 0.103947 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733564 4.687494 0.000000 4 O 4.510698 4.262257 6.302251 0.000000 5 N 4.898788 3.404073 6.059635 2.986159 0.000000 6 N 2.573922 5.375229 8.717593 3.126334 4.925418 7 N 5.813822 4.545856 6.340691 2.862056 1.360678 8 N 6.981171 4.533989 5.845268 4.804181 2.197335 9 N 9.353789 12.913644 15.817726 9.604115 11.390689 10 C 3.773224 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376104 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146434 6.381973 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277983 9.964889 4.348368 5.711320 19 C 6.517213 2.341198 2.346713 4.868528 4.337785 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410967 5.742684 4.212337 1.346830 22 C 1.711814 5.997102 10.128643 5.040384 5.786802 23 C 7.468172 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126523 5.173580 6.745750 25 C 6.934609 5.036271 6.177832 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499233 7.784008 27 C 4.984017 8.138488 11.099446 4.985692 6.997427 28 C 6.068430 10.011737 13.528688 7.449434 8.867684 29 C 6.297452 9.504872 12.327353 6.167236 8.183342 30 C 6.767659 10.373045 13.498188 7.314677 9.055363 31 C 8.187461 11.765474 14.760713 8.550478 10.322598 32 H 2.794332 2.398282 6.086593 3.301219 4.048359 33 H 3.184369 3.892898 7.420089 2.538998 2.078728 34 H 3.145129 2.312433 6.440819 3.352323 2.058437 35 H 4.436618 4.985031 6.922692 2.503936 5.190613 36 H 4.849247 3.959002 5.445891 3.100992 5.126830 37 H 3.967074 4.683189 7.076456 3.830728 5.918899 38 H 5.103054 4.559034 6.342133 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893362 40 H 6.935884 2.579583 2.610140 5.839554 5.010765 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621639 2.970417 5.773147 4.857763 2.131545 43 H 2.446015 6.798454 11.084626 6.070256 6.574978 44 H 7.890650 6.039071 6.605755 4.672943 3.129695 45 H 4.412252 8.657582 12.627973 6.944589 7.904880 46 H 4.920806 7.549134 10.194631 4.130240 6.439195 47 H 6.764689 10.851698 14.511670 8.464716 9.718577 48 H 7.126543 10.010974 12.470220 6.378746 8.587975 6 7 8 9 10 6 N 0.000000 7 N 5.271140 0.000000 8 N 7.107613 2.270319 0.000000 9 N 7.617899 11.106399 13.240877 0.000000 10 C 3.252826 2.980322 4.403401 10.451354 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563862 1.545941 13 C 4.677256 3.326635 4.136749 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944188 6.483131 8.876043 2.538357 16 C 5.544025 4.128961 4.244115 12.979154 2.567600 17 C 5.483449 3.639568 4.484905 12.248960 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017485 4.691072 14.269014 3.859426 20 C 6.818597 4.610975 4.911581 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680194 3.514940 22 C 2.317698 6.442955 7.920008 7.769774 4.745908 23 C 7.395064 5.196105 4.989240 14.525434 4.326309 24 C 2.450660 6.917627 8.860096 5.400710 5.556622 25 C 6.581959 1.328235 1.355009 12.295118 4.068012 26 C 3.741054 8.000918 9.856121 4.835863 6.807457 27 C 2.832078 6.921962 9.040838 4.838399 5.691765 28 C 4.876493 8.934735 10.881927 3.515073 7.930173 29 C 4.216659 7.978917 10.146624 3.516586 6.991813 30 C 5.076007 8.932993 11.023935 2.593316 8.019576 31 C 6.466956 10.102001 12.223044 1.169024 9.344295 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082475 2.717793 4.224640 9.601566 2.159531 34 H 4.035310 3.308193 3.924879 11.150338 2.202449 35 H 2.743217 5.334689 7.079580 9.255731 2.812045 36 H 4.020805 5.490300 6.759673 11.002249 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131646 9.864157 1.932866 39 H 5.239733 3.574732 4.856562 11.537977 2.710731 40 H 7.610664 5.824703 5.182794 15.113569 4.721320 41 H 7.551747 5.214321 5.543816 13.995456 4.712516 42 H 6.455832 3.238475 2.154291 13.229955 3.899653 43 H 3.360469 7.262691 8.639067 7.730695 5.753900 44 H 7.313969 2.102193 2.147114 12.558563 4.908947 45 H 4.100026 8.278261 9.964952 5.639582 7.050791 46 H 2.451627 6.291046 8.454828 5.659161 4.960709 47 H 5.843661 9.823535 11.703375 3.494054 8.888628 48 H 4.848785 8.235670 10.466171 3.496467 7.360501 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442219 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733453 4.810438 2.440642 4.650645 6.149992 21 C 4.799456 2.533356 3.409696 5.987521 5.400677 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291549 3.578411 25 C 5.597440 3.470855 4.016451 6.502185 6.177424 26 C 6.158707 6.675987 8.310769 6.601984 4.722294 27 C 5.217392 5.986527 7.111022 5.282632 4.125231 28 C 7.352251 7.845536 9.431809 7.661224 5.971380 29 C 6.580601 7.265823 8.389307 6.553266 5.509647 30 C 7.542989 8.113703 9.476143 7.649037 6.310179 31 C 8.914589 9.449820 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731679 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902903 40 H 5.176908 5.056854 3.427819 5.654835 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810894 7.230939 7.034242 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466474 6.299771 4.475809 3.721169 47 H 8.291782 8.707763 10.400052 8.655468 6.867537 48 H 7.049205 7.764560 8.672670 6.855187 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123583 2.426491 0.000000 21 C 3.395768 4.143441 6.899938 4.112572 4.759191 22 C 6.636804 7.236628 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554761 4.142137 7.401609 5.146843 4.773822 26 C 9.119105 9.113133 2.504181 10.485559 10.482182 27 C 8.176144 7.607576 2.480498 9.466471 8.969251 28 C 10.328531 10.123750 3.773090 11.685018 11.502490 29 C 9.503014 8.786756 3.757677 10.776235 10.136622 30 C 10.510862 9.986790 4.271324 11.827142 11.355028 31 C 11.859793 11.211329 5.695605 13.160989 12.568343 32 H 2.769712 3.844232 4.308319 3.996550 4.816393 33 H 4.133912 4.468222 3.673098 5.458642 5.721040 34 H 2.955271 4.205456 4.691759 4.242662 5.209187 35 H 4.559841 3.784312 4.074286 5.579456 4.945727 36 H 3.379040 2.952140 5.331982 4.161893 3.806077 37 H 4.573953 4.587231 4.289304 5.536638 5.542849 38 H 3.978197 2.870622 4.925268 5.028319 4.182243 39 H 3.351036 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303288 4.635474 7.130853 3.951820 5.138575 43 H 7.548257 8.268245 2.220575 8.899572 9.533106 44 H 5.435139 4.670953 8.140081 5.901544 5.186239 45 H 9.208202 9.472910 2.734155 10.582475 10.821007 46 H 7.440798 6.678575 2.669555 8.680560 8.021315 47 H 11.245390 11.140091 4.649581 12.613027 12.519751 48 H 9.870589 8.903088 4.627660 11.085672 10.214224 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723743 8.821393 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221766 8.219323 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264481 27 C 8.317399 3.777309 9.791407 1.403538 8.225300 28 C 10.090776 4.397875 12.196534 2.425970 10.184663 29 C 9.508984 4.954635 11.033030 2.425551 9.245524 30 C 10.342777 5.214096 12.184408 2.807395 10.184120 31 C 11.612960 6.614132 13.458568 4.231687 11.318554 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768746 6.109636 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996659 4.134082 35 H 6.309738 4.890208 5.711275 4.853404 6.498718 36 H 5.959339 5.810170 4.313413 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299416 7.528086 38 H 3.745300 5.584020 5.077303 5.662172 3.233591 39 H 4.630758 7.201548 3.375299 7.383622 4.210782 40 H 4.574109 8.513538 2.162322 10.004163 5.851619 41 H 5.588257 9.380802 2.143820 9.809151 5.276381 42 H 1.081566 6.844439 4.822643 8.335343 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432726 44 H 3.129542 8.504320 5.764727 8.832266 1.080919 45 H 9.005763 2.708421 11.298716 2.163366 9.506319 46 H 7.777209 4.045942 8.906276 2.146336 7.595058 47 H 10.900047 5.056742 13.176114 3.410039 11.046461 48 H 9.928957 5.899843 11.210770 3.409734 9.468681 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451657 2.452293 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161796 6.871307 6.399482 7.168847 34 H 6.955297 6.571832 8.213745 7.890972 8.637571 35 H 6.225573 4.586017 7.152340 5.774819 6.967986 36 H 7.682176 6.278513 8.727076 7.515268 8.662730 37 H 6.519055 5.390879 7.583130 6.633870 7.641641 38 H 6.927636 5.443330 7.822250 6.537967 7.659995 39 H 8.748913 7.038407 9.653255 8.127758 9.384958 40 H 11.153725 10.296063 12.400280 11.631963 12.629326 41 H 11.172889 9.499177 12.119616 10.589285 11.862302 42 H 9.255661 8.802793 10.448101 10.048123 10.819048 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878184 8.704721 10.699659 9.622151 10.589361 45 H 1.085905 3.403536 2.131953 3.872928 3.392141 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157861 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493084 3.323298 0.000000 34 H 10.012472 2.573918 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931958 2.501676 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844301 4.030105 2.545930 3.488702 3.450562 39 H 10.542759 4.290550 4.498923 4.655664 3.447040 40 H 13.988728 4.534112 6.139672 4.712855 6.466363 41 H 13.013029 5.789953 6.570627 6.213114 5.494927 42 H 12.133750 4.677718 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578957 5.160186 5.955493 44 H 11.640441 6.868878 4.780296 5.185987 7.113026 45 H 4.581577 6.831971 5.837649 6.879641 6.722815 46 H 4.597807 5.565693 4.765187 6.144761 3.667604 47 H 2.672107 8.948540 7.712242 9.010734 8.191811 48 H 2.672910 8.043443 6.955029 8.483797 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081216 4.623947 2.399955 0.000000 40 H 4.984016 6.207750 6.003290 4.952618 0.000000 41 H 4.463301 6.231764 4.737227 2.503026 4.298581 42 H 6.173219 6.984112 4.554734 5.285816 4.175738 43 H 6.857831 5.701227 6.556693 8.253484 9.349845 44 H 7.131562 8.289167 3.756421 4.580514 6.634640 45 H 8.023234 6.800248 7.375095 9.220792 11.163543 46 H 5.405849 4.700762 4.634035 6.056385 9.559683 47 H 9.731610 8.533188 8.814928 10.696012 13.291149 48 H 7.733390 6.992161 6.707750 8.142548 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419717 7.490146 0.000000 44 H 5.487891 4.162592 9.281934 0.000000 45 H 11.585917 9.171740 2.222611 10.194670 0.000000 46 H 8.502176 8.314995 4.795159 8.049603 4.295394 47 H 13.159662 11.215454 4.679584 11.567089 2.457524 48 H 10.561620 10.547253 6.336932 9.744515 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933553 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779624462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2090 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2256 2144. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000000985 -0.000004742 -0.000002159 2 9 -0.000000637 -0.000003263 -0.000002956 3 9 0.000000593 0.000002510 -0.000004219 4 8 0.000000477 0.000002124 0.000000608 5 7 -0.000000331 -0.000001651 0.000003010 6 7 -0.000000109 -0.000000383 -0.000000993 7 7 0.000000002 0.000000387 0.000004521 8 7 -0.000000376 -0.000001610 0.000004901 9 7 0.000000653 0.000003281 0.000004690 10 6 0.000000024 0.000000134 -0.000000633 11 6 -0.000000056 -0.000000493 -0.000002835 12 6 -0.000000430 -0.000002016 0.000001206 13 6 0.000000198 0.000000770 -0.000001606 14 6 0.000000400 0.000001722 -0.000004440 15 6 -0.000000261 -0.000001562 -0.000002035 16 6 -0.000000194 -0.000000961 -0.000002761 17 6 0.000000644 0.000003119 -0.000001466 18 6 -0.000000416 -0.000001881 -0.000000464 19 6 -0.000000048 -0.000000412 -0.000003644 20 6 0.000000796 0.000003741 -0.000002270 21 6 -0.000000626 -0.000002765 0.000003270 22 6 -0.000000847 -0.000004275 -0.000000794 23 6 0.000000445 0.000001970 -0.000003373 24 6 -0.000000145 -0.000000792 0.000000722 25 6 -0.000000055 0.000000237 0.000005618 26 6 -0.000000406 -0.000002210 0.000001328 27 6 0.000000363 0.000001716 0.000001108 28 6 -0.000000279 -0.000001178 0.000002267 29 6 0.000000657 0.000002780 0.000002177 30 6 0.000000293 0.000001330 0.000002781 31 6 0.000000261 0.000002347 0.000003912 32 1 -0.000000357 -0.000001867 -0.000003953 33 1 -0.000000494 -0.000002143 0.000002165 34 1 -0.000000780 -0.000003719 0.000000235 35 1 0.000000693 0.000003101 -0.000003402 36 1 0.000000585 0.000002494 -0.000005109 37 1 0.000000330 0.000001224 -0.000006063 38 1 0.000000441 0.000002258 0.000002224 39 1 0.000000949 0.000004483 -0.000000573 40 1 -0.000000321 -0.000001807 -0.000004466 41 1 0.000001202 0.000005584 -0.000002142 42 1 -0.000000939 -0.000004376 0.000002231 43 1 -0.000001229 -0.000005811 -0.000000551 44 1 0.000000251 0.000001580 0.000006980 45 1 -0.000000891 -0.000004173 0.000001009 46 1 0.000000567 0.000002811 0.000000621 47 1 -0.000000555 -0.000002316 0.000002830 48 1 0.000000944 0.000004701 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006980 RMS 0.000002407 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 0.000000020 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 3.23D-11 DEPred=-1.21D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 9.76D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00257 0.00279 0.00486 0.00515 Eigenvalues --- 0.00694 0.00994 0.01315 0.01510 0.01560 Eigenvalues --- 0.01579 0.01803 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02248 0.02259 0.02265 0.02277 0.02364 Eigenvalues --- 0.02388 0.02460 0.03126 0.03914 0.03951 Eigenvalues --- 0.04862 0.04948 0.05380 0.05524 0.05636 Eigenvalues --- 0.05685 0.05896 0.06322 0.06519 0.06579 Eigenvalues --- 0.07189 0.08331 0.08396 0.09415 0.12102 Eigenvalues --- 0.14548 0.15654 0.15839 0.15965 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16010 0.16013 Eigenvalues --- 0.16024 0.16084 0.16139 0.16434 0.17221 Eigenvalues --- 0.17799 0.19082 0.20120 0.21139 0.22023 Eigenvalues --- 0.22430 0.22895 0.23426 0.23859 0.24115 Eigenvalues --- 0.24295 0.24555 0.24745 0.24941 0.24970 Eigenvalues --- 0.25130 0.25751 0.26103 0.26835 0.26882 Eigenvalues --- 0.27783 0.28475 0.29771 0.31170 0.32178 Eigenvalues --- 0.32950 0.33423 0.33520 0.34130 0.34405 Eigenvalues --- 0.34445 0.34522 0.34574 0.34914 0.35361 Eigenvalues --- 0.35375 0.35402 0.35456 0.35500 0.35582 Eigenvalues --- 0.35678 0.35869 0.35979 0.36403 0.36595 Eigenvalues --- 0.37513 0.41339 0.41531 0.42030 0.42295 Eigenvalues --- 0.43033 0.43380 0.44993 0.45464 0.46062 Eigenvalues --- 0.46316 0.46739 0.47061 0.47387 0.47468 Eigenvalues --- 0.48010 0.48958 0.50420 0.50926 0.51254 Eigenvalues --- 0.52438 0.53034 0.54451 0.55455 0.59694 Eigenvalues --- 0.63337 0.63798 1.22439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.90681146D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05656715D-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 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86423 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.017568D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474087 2.591839 2 9 0 -3.556553 -1.010147 1.735124 3 9 0 -6.955985 -0.992606 -1.492281 4 8 0 -0.810348 0.375869 -1.215157 5 7 0 -2.234205 1.998536 0.848027 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016909 2.782175 -0.242907 8 7 0 -3.910030 3.419713 0.835975 9 7 0 8.776989 0.626065 -1.724458 10 6 0 -1.520687 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408712 0.829657 1.069322 13 6 0 -2.986976 -0.390777 -0.483434 14 6 0 -0.756463 -2.418301 -0.979559 15 6 0 0.511060 -1.322071 0.856882 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444717 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273683 -1.015078 0.143694 20 6 0 -4.773784 -0.386278 -2.145971 21 6 0 -3.370224 2.384590 1.459888 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667853 -0.797325 -1.168814 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050684 3.614681 -0.193374 26 6 0 5.137213 -0.466873 1.266040 27 6 0 4.110797 -0.365977 -0.916622 28 6 0 6.366094 -0.158248 0.710326 29 6 0 5.335815 -0.057065 -1.483571 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251184 32 1 0 -1.489987 -1.978026 0.997379 33 1 0 -0.365309 1.144772 1.163339 34 1 0 -1.726591 0.376680 2.009524 35 1 0 -0.106979 -1.970780 -1.733039 36 1 0 -1.745218 -2.573821 -1.418871 37 1 0 -0.345586 -3.392026 -0.703851 38 1 0 -1.053000 1.316759 -1.281915 39 1 0 -2.721946 0.128305 -2.531708 40 1 0 -5.976942 -1.332627 0.903275 41 1 0 -5.118392 -0.226947 -3.160979 42 1 0 -3.747895 1.890709 2.344891 43 1 0 3.078124 -1.066767 3.217292 44 1 0 -3.176133 4.395598 -0.930134 45 1 0 5.071506 -0.627019 2.338059 46 1 0 3.224035 -0.448707 -1.535629 47 1 0 7.247604 -0.076661 1.337497 48 1 0 5.420537 0.103951 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733563 4.687494 0.000000 4 O 4.510699 4.262257 6.302252 0.000000 5 N 4.898789 3.404074 6.059636 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126335 4.925417 7 N 5.813823 4.545857 6.340692 2.862056 1.360678 8 N 6.981172 4.533991 5.845270 4.804181 2.197335 9 N 9.353789 12.913642 15.817727 9.604115 11.390687 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376104 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146433 6.381973 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987049 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306659 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277982 9.964889 4.348368 5.711320 19 C 6.517212 2.341198 2.346713 4.868528 4.337786 20 C 7.357226 4.115065 2.357318 4.141993 4.593564 21 C 5.756459 3.410969 5.742685 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040385 5.786803 23 C 7.468171 3.596629 1.342404 4.997388 4.865638 24 C 3.978107 7.663871 11.126524 5.173580 6.745749 25 C 6.934611 5.036273 6.177834 4.068543 2.088798 26 C 4.693682 8.723345 12.414918 6.499233 7.784008 27 C 4.984017 8.138486 11.099446 4.985692 6.997425 28 C 6.068430 10.011736 13.528689 7.449435 8.867684 29 C 6.297452 9.504871 12.327354 6.167236 8.183340 30 C 6.767659 10.373043 13.498189 7.314677 9.055361 31 C 8.187460 11.765473 14.760713 8.550477 10.322596 32 H 2.794332 2.398281 6.086592 3.301219 4.048360 33 H 3.184370 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985031 6.922693 2.503935 5.190613 36 H 4.849246 3.959002 5.445891 3.100992 5.126830 37 H 3.967074 4.683189 7.076456 3.830728 5.918900 38 H 5.103054 4.559034 6.342134 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893362 40 H 6.935882 2.579583 2.610140 5.839555 5.010766 41 H 8.311069 5.198516 2.597602 4.765380 5.416959 42 H 5.621640 2.970420 5.773148 4.857763 2.131545 43 H 2.446015 6.798453 11.084626 6.070257 6.574978 44 H 7.890651 6.039073 6.605758 4.672943 3.129695 45 H 4.412252 8.657581 12.627973 6.944591 7.904881 46 H 4.920806 7.549133 10.194632 4.130239 6.439192 47 H 6.764689 10.851697 14.511670 8.464717 9.718577 48 H 7.126543 10.010972 12.470221 6.378745 8.587972 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106397 13.240874 0.000000 10 C 3.252826 2.980322 4.403402 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326635 4.136751 11.872867 1.529565 14 C 2.975195 5.401512 6.879213 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128962 4.244117 12.979154 2.567600 17 C 5.483450 3.639569 4.484906 12.248961 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869267 5.017486 4.691074 14.269013 3.859426 20 C 6.818598 4.610976 4.911583 13.595071 3.840419 21 C 6.156639 2.211119 1.323684 12.680191 3.514941 22 C 2.317698 6.442955 7.920008 7.769774 4.745909 23 C 7.395065 5.196106 4.989242 14.525435 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295116 4.068012 26 C 3.741054 8.000919 9.856121 4.835862 6.807458 27 C 2.832078 6.921960 9.040836 4.838398 5.691765 28 C 4.876493 8.934734 10.881926 3.515073 7.930173 29 C 4.216659 7.978915 10.146622 3.516586 6.991812 30 C 5.076007 8.932991 11.023933 2.593315 8.019576 31 C 6.466955 10.101999 12.223042 1.169024 9.344294 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082475 2.717793 4.224639 9.601564 2.159531 34 H 4.035310 3.308193 3.924879 11.150337 2.202449 35 H 2.743218 5.334689 7.079580 9.255732 2.812045 36 H 4.020806 5.490300 6.759674 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131646 9.864156 1.932866 39 H 5.239734 3.574732 4.856563 11.537978 2.710731 40 H 7.610664 5.824704 5.182797 15.113568 4.721320 41 H 7.551748 5.214321 5.543817 13.995458 4.712516 42 H 6.455832 3.238475 2.154291 13.229953 3.899653 43 H 3.360469 7.262692 8.639067 7.730695 5.753901 44 H 7.313969 2.102193 2.147114 12.558561 4.908947 45 H 4.100026 8.278262 9.964953 5.639581 7.050792 46 H 2.451627 6.291043 8.454825 5.659160 4.960708 47 H 5.843661 9.823535 11.703374 3.494054 8.888629 48 H 4.848785 8.235667 10.466168 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442219 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733453 4.810438 2.440642 4.650646 6.149993 21 C 4.799457 2.533356 3.409697 5.987521 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675988 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111022 5.282633 4.125231 28 C 7.352251 7.845536 9.431810 7.661224 5.971380 29 C 6.580601 7.265822 8.389307 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914589 9.449819 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902904 40 H 5.176907 5.056854 3.427819 5.654835 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002374 42 H 4.941362 2.867872 3.712627 6.210331 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453936 4.810894 7.230938 7.034242 45 H 6.338879 6.762013 8.541414 6.941218 4.845064 46 H 4.566588 5.466472 6.299771 4.475810 3.721169 47 H 8.291782 8.707763 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672669 6.855188 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123584 2.426491 0.000000 21 C 3.395770 4.143441 6.899938 4.112574 4.759192 22 C 6.636803 7.236629 1.376632 7.996806 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278651 9.145672 25 C 4.554763 4.142137 7.401609 5.146845 4.773823 26 C 9.119105 9.113134 2.504181 10.485559 10.482183 27 C 8.176144 7.607577 2.480498 9.466471 8.969252 28 C 10.328530 10.123751 3.773090 11.685018 11.502491 29 C 9.503014 8.786757 3.757677 10.776234 10.136623 30 C 10.510861 9.986791 4.271324 11.827142 11.355029 31 C 11.859792 11.211329 5.695604 13.160988 12.568344 32 H 2.769711 3.844232 4.308319 3.996549 4.816392 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205456 4.691759 4.242661 5.209187 35 H 4.559841 3.784313 4.074286 5.579456 4.945728 36 H 3.379039 2.952140 5.331982 4.161893 3.806077 37 H 4.573952 4.587231 4.289304 5.536638 5.542848 38 H 3.978197 2.870623 4.925268 5.028319 4.182244 39 H 3.351035 1.084860 6.558150 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884517 3.400902 1.083689 42 H 3.303290 4.635474 7.130852 3.951822 5.138576 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435141 4.670954 8.140081 5.901546 5.186240 45 H 9.208202 9.472911 2.734155 10.582474 10.821008 46 H 7.440797 6.678576 2.669555 8.680559 8.021316 47 H 11.245390 11.140092 4.649581 12.613027 12.519752 48 H 9.870589 8.903088 4.627660 11.085672 10.214225 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723744 8.821393 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221768 8.219322 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791407 1.403538 8.225298 28 C 10.090775 4.397875 12.196535 2.425970 10.184663 29 C 9.508982 4.954635 11.033031 2.425551 9.245522 30 C 10.342776 5.214096 12.184408 2.807395 10.184119 31 C 11.612958 6.614132 13.458568 4.231686 11.318551 32 H 4.773010 4.222400 4.851909 5.680348 5.927229 33 H 3.264140 3.768747 6.109637 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996659 4.134082 35 H 6.309738 4.890208 5.711276 4.853405 6.498718 36 H 5.959340 5.810170 4.313413 6.357848 6.442331 37 H 6.870189 4.718017 5.939292 5.299417 7.528087 38 H 3.745300 5.584020 5.077304 5.662172 3.233591 39 H 4.630758 7.201550 3.375299 7.383623 4.210783 40 H 4.574111 8.513537 2.162322 10.004162 5.851622 41 H 5.588258 9.380803 2.143820 9.809152 5.276381 42 H 1.081566 6.844439 4.822644 8.335343 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432727 44 H 3.129542 8.504320 5.764729 8.832266 1.080919 45 H 9.005764 2.708421 11.298717 2.163366 9.506321 46 H 7.777206 4.045942 8.906276 2.146336 7.595055 47 H 10.900047 5.056742 13.176115 3.410039 11.046461 48 H 9.928954 5.899843 11.210771 3.409734 9.468677 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161794 6.871307 6.399480 7.168846 34 H 6.955297 6.571831 8.213745 7.890971 8.637570 35 H 6.225573 4.586018 7.152340 5.774820 6.967986 36 H 7.682176 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390881 7.583130 6.633871 7.641641 38 H 6.927636 5.443329 7.822251 6.537966 7.659995 39 H 8.748915 7.038408 9.653257 8.127759 9.384959 40 H 11.153724 10.296063 12.400279 11.631963 12.629326 41 H 11.172891 9.499178 12.119617 10.589287 11.862303 42 H 9.255660 8.802791 10.448100 10.048121 10.819047 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878184 8.704718 10.699659 9.622149 10.589360 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323299 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844300 4.030105 2.545930 3.488702 3.450562 39 H 10.542760 4.290549 4.498924 4.655664 3.447040 40 H 13.988727 4.534111 6.139672 4.712855 6.466363 41 H 13.013030 5.789952 6.570627 6.213114 5.494927 42 H 12.133748 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578958 5.160187 5.955493 44 H 11.640438 6.868878 4.780296 5.185988 7.113025 45 H 4.581576 6.831971 5.837650 6.879641 6.722815 46 H 4.597807 5.565694 4.765185 6.144759 3.667605 47 H 2.672106 8.948540 7.712242 9.010734 8.191812 48 H 2.672910 8.043443 6.955027 8.483795 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081215 4.623947 2.399956 0.000000 40 H 4.984016 6.207749 6.003291 4.952618 0.000000 41 H 4.463301 6.231764 4.737227 2.503026 4.298581 42 H 6.173220 6.984113 4.554734 5.285817 4.175740 43 H 6.857831 5.701227 6.556694 8.253485 9.349843 44 H 7.131562 8.289167 3.756421 4.580514 6.634642 45 H 8.023234 6.800248 7.375097 9.220794 11.163543 46 H 5.405850 4.700764 4.634033 6.056386 9.559683 47 H 9.731610 8.533188 8.814928 10.696013 13.291148 48 H 7.733391 6.992163 6.707749 8.142549 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056182 0.000000 43 H 10.419718 7.490145 0.000000 44 H 5.487892 4.162592 9.281934 0.000000 45 H 11.585918 9.171741 2.222611 10.194671 0.000000 46 H 8.502177 8.314993 4.795159 8.049600 4.295394 47 H 13.159663 11.215453 4.679584 11.567089 2.457524 48 H 10.561622 10.547251 6.336932 9.744511 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778990681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2787 2569. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1352 250. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000000898 -0.000004700 -0.000002168 2 9 -0.000000605 -0.000003289 -0.000002805 3 9 0.000000668 0.000002533 -0.000004199 4 8 0.000000399 0.000002154 0.000000603 5 7 -0.000000221 -0.000001616 0.000002806 6 7 -0.000000147 -0.000000384 -0.000001069 7 7 0.000000002 0.000000201 0.000004674 8 7 -0.000000493 -0.000001473 0.000004812 9 7 0.000000643 0.000003276 0.000004704 10 6 0.000000053 0.000000136 -0.000000581 11 6 -0.000000054 -0.000000480 -0.000002846 12 6 -0.000000473 -0.000001927 0.000001150 13 6 0.000000344 0.000000782 -0.000001565 14 6 0.000000422 0.000001722 -0.000004432 15 6 -0.000000313 -0.000001588 -0.000002039 16 6 -0.000000288 -0.000000921 -0.000002865 17 6 0.000000592 0.000003134 -0.000001490 18 6 -0.000000391 -0.000001878 -0.000000208 19 6 -0.000000121 -0.000000406 -0.000003728 20 6 0.000000681 0.000003706 -0.000002228 21 6 -0.000000519 -0.000002815 0.000003232 22 6 -0.000000835 -0.000004285 -0.000000916 23 6 0.000000497 0.000001956 -0.000003387 24 6 -0.000000036 -0.000000810 0.000000977 25 6 -0.000000062 0.000000229 0.000005704 26 6 -0.000000444 -0.000002204 0.000001232 27 6 0.000000122 0.000001657 0.000001180 28 6 -0.000000491 -0.000001264 0.000002613 29 6 0.000000512 0.000002786 0.000001913 30 6 0.000000294 0.000001296 0.000003037 31 6 0.000000735 0.000002470 0.000003661 32 1 -0.000000349 -0.000001897 -0.000003920 33 1 -0.000000501 -0.000002182 0.000002161 34 1 -0.000000787 -0.000003729 0.000000265 35 1 0.000000696 0.000003101 -0.000003402 36 1 0.000000570 0.000002491 -0.000005116 37 1 0.000000332 0.000001221 -0.000006060 38 1 0.000000455 0.000002275 0.000002182 39 1 0.000000994 0.000004509 -0.000000608 40 1 -0.000000302 -0.000001803 -0.000004466 41 1 0.000001229 0.000005583 -0.000002115 42 1 -0.000000990 -0.000004418 0.000002312 43 1 -0.000001279 -0.000005814 -0.000000617 44 1 0.000000248 0.000001585 0.000006979 45 1 -0.000000890 -0.000004156 0.000000915 46 1 0.000000538 0.000002812 0.000000576 47 1 -0.000000511 -0.000002301 0.000002797 48 1 0.000000975 0.000004726 0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000052 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 Trust test= 0.00D+00 RLast= 3.69D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00104 0.00257 0.00283 0.00485 0.00515 Eigenvalues --- 0.00694 0.00994 0.01315 0.01511 0.01560 Eigenvalues --- 0.01576 0.01803 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02248 0.02259 0.02265 0.02277 0.02363 Eigenvalues --- 0.02388 0.02460 0.03126 0.03914 0.03951 Eigenvalues --- 0.04859 0.04950 0.05379 0.05524 0.05636 Eigenvalues --- 0.05685 0.05896 0.06320 0.06520 0.06581 Eigenvalues --- 0.07187 0.08331 0.08397 0.09412 0.12101 Eigenvalues --- 0.14548 0.15657 0.15841 0.15966 0.15998 Eigenvalues --- 0.16001 0.16001 0.16007 0.16010 0.16013 Eigenvalues --- 0.16024 0.16084 0.16139 0.16444 0.17224 Eigenvalues --- 0.17813 0.19087 0.20090 0.21135 0.22021 Eigenvalues --- 0.22430 0.22895 0.23427 0.23853 0.24103 Eigenvalues --- 0.24295 0.24558 0.24744 0.24944 0.24970 Eigenvalues --- 0.25130 0.25782 0.26110 0.26841 0.26906 Eigenvalues --- 0.27786 0.28478 0.29770 0.31174 0.32183 Eigenvalues --- 0.32952 0.33398 0.33511 0.34135 0.34406 Eigenvalues --- 0.34448 0.34522 0.34576 0.34913 0.35359 Eigenvalues --- 0.35377 0.35403 0.35454 0.35497 0.35581 Eigenvalues --- 0.35677 0.35877 0.35974 0.36404 0.36598 Eigenvalues --- 0.37516 0.41331 0.41536 0.42089 0.42302 Eigenvalues --- 0.43032 0.43452 0.44989 0.45474 0.46072 Eigenvalues --- 0.46317 0.46738 0.47072 0.47384 0.47470 Eigenvalues --- 0.48009 0.48984 0.50390 0.50903 0.51224 Eigenvalues --- 0.52418 0.53040 0.54474 0.55423 0.59629 Eigenvalues --- 0.63325 0.63834 1.22431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.56262482D-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= 1.04195728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92140 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 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2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 -0.00000 0.00000 -0.00000 -0.00000 1.86422 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 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0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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=-1.118072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474088 2.591838 2 9 0 -3.556554 -1.010150 1.735123 3 9 0 -6.955985 -0.992603 -1.492284 4 8 0 -0.810348 0.375870 -1.215155 5 7 0 -2.234205 1.998535 0.848030 6 7 0 1.595320 -1.030814 0.201873 7 7 0 -2.016908 2.782175 -0.242903 8 7 0 -3.910031 3.419712 0.835977 9 7 0 8.776990 0.626064 -1.724459 10 6 0 -1.520687 -0.153896 -0.118120 11 6 0 -0.845423 -1.511496 0.243055 12 6 0 -1.408712 0.829655 1.069324 13 6 0 -2.986976 -0.390776 -0.483434 14 6 0 -0.756463 -2.418300 -0.979561 15 6 0 0.511061 -1.322071 0.856881 16 6 0 -3.938721 -0.806481 0.447397 17 6 0 -3.444716 -0.188195 -1.787160 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015078 0.143693 20 6 0 -4.773783 -0.386274 -2.145972 21 6 0 -3.370226 2.384587 1.459889 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667853 -0.797323 -1.168816 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050682 3.614681 -0.193370 26 6 0 5.137211 -0.466862 1.266041 27 6 0 4.110798 -0.365988 -0.916625 28 6 0 6.366092 -0.158237 0.710326 29 6 0 5.335817 -0.057076 -1.483574 30 6 0 6.477000 0.049792 -0.674105 31 6 0 7.740049 0.366486 -1.251185 32 1 0 -1.489986 -1.978027 0.997378 33 1 0 -0.365309 1.144770 1.163342 34 1 0 -1.726593 0.376677 2.009525 35 1 0 -0.106979 -1.970778 -1.733040 36 1 0 -1.745218 -2.573820 -1.418872 37 1 0 -0.345586 -3.392026 -0.703853 38 1 0 -1.052999 1.316760 -1.281912 39 1 0 -2.721946 0.128309 -2.531707 40 1 0 -5.976943 -1.332628 0.903272 41 1 0 -5.118391 -0.226941 -3.160980 42 1 0 -3.747898 1.890706 2.344891 43 1 0 3.078124 -1.066768 3.217292 44 1 0 -3.176130 4.395599 -0.930130 45 1 0 5.071502 -0.626999 2.338061 46 1 0 3.224038 -0.448725 -1.535632 47 1 0 7.247601 -0.076642 1.337499 48 1 0 5.420541 0.103932 -2.553260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733564 4.687493 0.000000 4 O 4.510698 4.262257 6.302251 0.000000 5 N 4.898788 3.404075 6.059635 2.986158 0.000000 6 N 2.573922 5.375229 8.717594 3.126334 4.925417 7 N 5.813821 4.545858 6.340693 2.862056 1.360678 8 N 6.981172 4.533992 5.845267 4.804180 2.197335 9 N 9.353789 12.913645 15.817727 9.604116 11.390689 10 C 3.773224 2.883130 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504285 2.905408 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146433 6.381973 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358592 3.591780 3.734803 3.306660 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277983 9.964889 4.348367 5.711320 19 C 6.517213 2.341199 2.346713 4.868528 4.337786 20 C 7.357227 4.115065 2.357318 4.141992 4.593563 21 C 5.756459 3.410969 5.742683 4.212336 1.346830 22 C 1.711814 5.997102 10.128643 5.040384 5.786802 23 C 7.468172 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663873 11.126523 5.173580 6.745749 25 C 6.934609 5.036274 6.177834 4.068542 2.088798 26 C 4.693682 8.723345 12.414916 6.499230 7.784002 27 C 4.984017 8.138489 11.099447 4.985695 6.997431 28 C 6.068430 10.011736 13.528687 7.449432 8.867679 29 C 6.297452 9.504873 12.327355 6.167239 8.183346 30 C 6.767659 10.373045 13.498188 7.314677 9.055363 31 C 8.187461 11.765475 14.760713 8.550478 10.322598 32 H 2.794332 2.398282 6.086594 3.301219 4.048360 33 H 3.184367 3.892898 7.420089 2.538999 2.078728 34 H 3.145130 2.312432 6.440818 3.352323 2.058437 35 H 4.436618 4.985030 6.922692 2.503935 5.190613 36 H 4.849247 3.959001 5.445891 3.100993 5.126830 37 H 3.967075 4.683188 7.076456 3.830728 5.918900 38 H 5.103053 4.559035 6.342133 0.973966 2.529173 39 H 6.392516 4.494274 4.501548 2.334267 3.893361 40 H 6.935884 2.579583 2.610140 5.839554 5.010766 41 H 8.311069 5.198516 2.597602 4.765380 5.416957 42 H 5.621641 2.970419 5.773145 4.857762 2.131545 43 H 2.446015 6.798454 11.084626 6.070256 6.574977 44 H 7.890649 6.039074 6.605758 4.672942 3.129695 45 H 4.412252 8.657580 12.627971 6.944584 7.904871 46 H 4.920806 7.549137 10.194633 4.130246 6.439204 47 H 6.764689 10.851696 14.511668 8.464712 9.718569 48 H 7.126543 10.010976 12.470223 6.378750 8.587982 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107613 2.270319 0.000000 9 N 7.617899 11.106398 13.240877 0.000000 10 C 3.252826 2.980322 4.403401 10.451355 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638410 2.429851 3.608246 10.563863 1.545941 13 C 4.677256 3.326636 4.136749 11.872868 1.529565 14 C 2.975195 5.401512 6.879212 10.035425 2.540403 15 C 1.299802 4.944187 6.483132 8.876043 2.538357 16 C 5.544025 4.128963 4.244117 12.979155 2.567600 17 C 5.483450 3.639569 4.484903 12.248961 2.547305 18 C 1.377245 6.107104 7.885083 6.864624 4.422533 19 C 6.869268 5.017487 4.691073 14.269015 3.859426 20 C 6.818598 4.610976 4.911580 13.595071 3.840419 21 C 6.156640 2.211118 1.323684 12.680195 3.514940 22 C 2.317698 6.442953 7.920008 7.769774 4.745908 23 C 7.395065 5.196107 4.989240 14.525435 4.326309 24 C 2.450660 6.917625 8.860095 5.400710 5.556622 25 C 6.581958 1.328235 1.355009 12.295117 4.068012 26 C 3.741054 8.000911 9.856115 4.835863 6.807455 27 C 2.832077 6.921966 9.040843 4.838399 5.691767 28 C 4.876492 8.934728 10.881921 3.515073 7.930171 29 C 4.216659 7.978921 10.146629 3.516587 6.991815 30 C 5.076007 8.932991 11.023934 2.593316 8.019576 31 C 6.466956 10.101999 12.223044 1.169024 9.344295 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082476 2.717793 4.224640 9.601567 2.159531 34 H 4.035312 3.308192 3.924880 11.150340 2.202448 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020805 5.490300 6.759673 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131645 9.864157 1.932866 39 H 5.239733 3.574731 4.856560 11.537978 2.710731 40 H 7.610664 5.824705 5.182797 15.113569 4.721321 41 H 7.551748 5.214321 5.543814 13.995457 4.712516 42 H 6.455833 3.238475 2.154291 13.229957 3.899652 43 H 3.360469 7.262690 8.639067 7.730696 5.753900 44 H 7.313968 2.102193 2.147114 12.558561 4.908947 45 H 4.100026 8.278249 9.964942 5.639581 7.050788 46 H 2.451627 6.291055 8.454837 5.659161 4.960713 47 H 5.843661 9.823524 11.703366 3.494054 8.888625 48 H 4.848786 8.235678 10.466179 3.496467 7.360504 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498230 17 C 3.553763 3.652510 1.396520 3.585010 4.891299 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533356 3.409696 5.987520 5.400678 22 C 3.907430 4.471279 6.143834 4.791308 2.435707 23 C 5.075358 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675984 8.310767 6.601987 4.722294 27 C 5.217392 5.986531 7.111024 5.282630 4.125231 28 C 7.352251 7.845533 9.431808 7.661226 5.971380 29 C 6.580601 7.265828 8.389309 6.553265 5.509647 30 C 7.542989 8.113704 9.476143 7.649037 6.310179 31 C 8.914589 9.449821 10.781092 8.945363 7.717088 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896651 2.129581 3.571765 4.902903 40 H 5.176908 5.056854 3.427819 5.654835 6.488178 41 H 5.612111 5.724821 3.426226 5.346687 7.002374 42 H 4.941361 2.867872 3.712625 6.210330 5.538487 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810895 7.230938 7.034241 45 H 6.338879 6.762005 8.541411 6.941221 4.845064 46 H 4.566588 5.466482 6.299775 4.475804 3.721169 47 H 8.291782 8.707758 10.400050 8.655470 6.867537 48 H 7.049205 7.764566 8.672673 6.855185 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123584 2.426491 0.000000 21 C 3.395769 4.143439 6.899938 4.112572 4.759189 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554764 4.142136 7.401607 5.146845 4.773822 26 C 9.119104 9.113132 2.504181 10.485558 10.482181 27 C 8.176146 7.607578 2.480498 9.466472 8.969253 28 C 10.328530 10.123749 3.773090 11.685017 11.502489 29 C 9.503016 8.786758 3.757677 10.776236 10.136624 30 C 10.510862 9.986790 4.271324 11.827143 11.355028 31 C 11.859794 11.211329 5.695605 13.160989 12.568344 32 H 2.769712 3.844233 4.308319 3.996551 4.816394 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209186 35 H 4.559840 3.784312 4.074286 5.579455 4.945727 36 H 3.379039 2.952141 5.331982 4.161893 3.806078 37 H 4.573953 4.587232 4.289305 5.536638 5.542849 38 H 3.978198 2.870623 4.925267 5.028320 4.182243 39 H 3.351036 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411900 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303288 4.635471 7.130854 3.951819 5.138572 43 H 7.548257 8.268245 2.220575 8.899572 9.533106 44 H 5.435142 4.670953 8.140079 5.901547 5.186240 45 H 9.208200 9.472908 2.734155 10.582473 10.821005 46 H 7.440801 6.678579 2.669555 8.680562 8.021319 47 H 11.245388 11.140089 4.649581 12.613025 12.519749 48 H 9.870592 8.903091 4.627661 11.085675 10.214227 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723742 8.821394 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657284 5.221768 8.219321 0.000000 26 C 8.974677 3.015109 11.080936 1.403912 9.264474 27 C 8.317404 3.777309 9.791408 1.403538 8.225304 28 C 10.090772 4.397875 12.196534 2.425970 10.184656 29 C 9.508989 4.954636 11.033032 2.425551 9.245528 30 C 10.342778 5.214097 12.184408 2.807395 10.184119 31 C 11.612961 6.614133 13.458569 4.231687 11.318552 32 H 4.773010 4.222400 4.851910 5.680348 5.927229 33 H 3.264140 3.768745 6.109636 4.733858 3.892603 34 H 2.652420 4.405136 5.197467 5.996660 4.134082 35 H 6.309737 4.890209 5.711275 4.853405 6.498717 36 H 5.959338 5.810171 4.313413 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299417 7.528086 38 H 3.745299 5.584019 5.077304 5.662171 3.233590 39 H 4.630755 7.201549 3.375299 7.383622 4.210781 40 H 4.574110 8.513538 2.162322 10.004163 5.851623 41 H 5.588254 9.380802 2.143820 9.809151 5.276380 42 H 1.081566 6.844440 4.822641 8.335344 3.146581 43 H 7.522070 1.080758 9.787883 2.939629 8.432725 44 H 3.129542 8.504318 5.764729 8.832263 1.080919 45 H 9.005754 2.708421 11.298714 2.163366 9.506307 46 H 7.777218 4.045942 8.906279 2.146337 7.595068 47 H 10.900040 5.056741 13.176113 3.410038 11.046450 48 H 9.928965 5.899843 11.210773 3.409734 9.468689 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717514 2.451657 2.452293 1.424292 32 H 6.802613 6.134400 8.069200 7.512441 8.389206 33 H 5.734600 5.161801 6.871303 6.399487 7.168848 34 H 6.955295 6.571837 8.213744 7.890977 8.637573 35 H 6.225575 4.586015 7.152342 5.774818 6.967986 36 H 7.682178 6.278512 8.727077 7.515267 8.662730 37 H 6.519059 5.390875 7.583133 6.633867 7.641641 38 H 6.927631 5.443334 7.822246 6.537971 7.659995 39 H 8.748912 7.038410 9.653254 8.127760 9.384959 40 H 11.153724 10.296064 12.400279 11.631964 12.629327 41 H 11.172888 9.499179 12.119615 10.589287 11.862302 42 H 9.255658 8.802798 10.448098 10.048128 10.819050 43 H 2.899501 4.318191 4.233324 5.311760 5.286022 44 H 9.878175 8.704724 10.699651 9.622155 10.589358 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401840 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872098 2.148215 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493085 3.323298 0.000000 34 H 10.012474 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844301 4.030105 2.545931 3.488702 3.450562 39 H 10.542760 4.290550 4.498924 4.655664 3.447040 40 H 13.988729 4.534112 6.139671 4.712854 6.466363 41 H 13.013029 5.789954 6.570627 6.213113 5.494927 42 H 12.133752 4.677719 3.659834 2.547632 6.693046 43 H 6.614760 5.160043 4.578957 5.160188 5.955493 44 H 11.640438 6.868878 4.780296 5.185988 7.113024 45 H 4.581577 6.831972 5.837641 6.879636 6.722818 46 H 4.597808 5.565692 4.765197 6.144768 3.667600 47 H 2.672107 8.948541 7.712236 9.010731 8.191814 48 H 2.672910 8.043443 6.955037 8.483803 5.960760 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081217 4.623948 2.399955 0.000000 40 H 4.984015 6.207749 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503026 4.298581 42 H 6.173218 6.984112 4.554733 5.285814 4.175737 43 H 6.857832 5.701227 6.556692 8.253484 9.349845 44 H 7.131562 8.289167 3.756419 4.580513 6.634644 45 H 8.023238 6.800254 7.375088 9.220789 11.163542 46 H 5.405845 4.700754 4.634043 6.056389 9.559685 47 H 9.731612 8.533192 8.814922 10.696009 13.291148 48 H 7.733388 6.992156 6.707757 8.142552 11.996414 41 42 43 44 45 41 H 0.000000 42 H 6.056178 0.000000 43 H 10.419717 7.490147 0.000000 44 H 5.487891 4.162592 9.281932 0.000000 45 H 11.585914 9.171734 2.222611 10.194656 0.000000 46 H 8.502179 8.315004 4.795159 8.049613 4.295394 47 H 13.159660 11.215449 4.679584 11.567076 2.457524 48 H 10.561623 10.547261 6.336933 9.744523 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933553 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778960503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1274 576. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000001050 -0.000004753 -0.000002125 2 9 -0.000000666 -0.000003254 -0.000003030 3 9 0.000000515 0.000002502 -0.000004242 4 8 0.000000468 0.000002133 0.000000586 5 7 -0.000000486 -0.000001578 0.000003064 6 7 -0.000000032 -0.000000375 -0.000001008 7 7 0.000000060 0.000000439 0.000004392 8 7 -0.000000292 -0.000001751 0.000004976 9 7 0.000000610 0.000003272 0.000004698 10 6 0.000000027 0.000000132 -0.000000673 11 6 -0.000000084 -0.000000513 -0.000002835 12 6 -0.000000434 -0.000002056 0.000001220 13 6 0.000000094 0.000000766 -0.000001644 14 6 0.000000411 0.000001725 -0.000004461 15 6 -0.000000260 -0.000001561 -0.000001968 16 6 -0.000000103 -0.000000937 -0.000002723 17 6 0.000000725 0.000003119 -0.000001390 18 6 -0.000000404 -0.000001856 -0.000000556 19 6 0.000000022 -0.000000424 -0.000003533 20 6 0.000000897 0.000003774 -0.000002333 21 6 -0.000000705 -0.000002774 0.000003354 22 6 -0.000000929 -0.000004291 -0.000000851 23 6 0.000000410 0.000001962 -0.000003391 24 6 -0.000000253 -0.000000789 0.000000486 25 6 -0.000000036 0.000000270 0.000005586 26 6 -0.000000517 -0.000002236 0.000001380 27 6 0.000000511 0.000001749 0.000001073 28 6 -0.000000125 -0.000001137 0.000002155 29 6 0.000000588 0.000002748 0.000002323 30 6 0.000000188 0.000001333 0.000002607 31 6 0.000000256 0.000002343 0.000003946 32 1 -0.000000349 -0.000001876 -0.000003939 33 1 -0.000000460 -0.000002139 0.000002161 34 1 -0.000000782 -0.000003719 0.000000241 35 1 0.000000683 0.000003095 -0.000003382 36 1 0.000000595 0.000002497 -0.000005102 37 1 0.000000327 0.000001236 -0.000006059 38 1 0.000000441 0.000002249 0.000002235 39 1 0.000000921 0.000004478 -0.000000557 40 1 -0.000000338 -0.000001811 -0.000004462 41 1 0.000001186 0.000005583 -0.000002154 42 1 -0.000000913 -0.000004340 0.000002160 43 1 -0.000001154 -0.000005805 -0.000000468 44 1 0.000000259 0.000001564 0.000006987 45 1 -0.000000894 -0.000004189 0.000001110 46 1 0.000000636 0.000002819 0.000000688 47 1 -0.000000507 -0.000002314 0.000002872 48 1 0.000000944 0.000004690 0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006987 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000041 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= 1.82D-11 DEPred=-1.12D-12 R=-1.63D+01 Trust test=-1.63D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00105 0.00257 0.00279 0.00485 0.00515 Eigenvalues --- 0.00694 0.00994 0.01315 0.01511 0.01559 Eigenvalues --- 0.01578 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02248 0.02259 0.02265 0.02277 0.02362 Eigenvalues --- 0.02388 0.02460 0.03126 0.03914 0.03951 Eigenvalues --- 0.04860 0.04951 0.05379 0.05524 0.05636 Eigenvalues --- 0.05685 0.05895 0.06320 0.06522 0.06582 Eigenvalues --- 0.07185 0.08334 0.08398 0.09412 0.12091 Eigenvalues --- 0.14553 0.15647 0.15843 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16007 0.16010 0.16013 Eigenvalues --- 0.16024 0.16085 0.16137 0.16435 0.17224 Eigenvalues --- 0.17818 0.19094 0.20111 0.21146 0.22021 Eigenvalues --- 0.22428 0.22894 0.23426 0.23856 0.24106 Eigenvalues --- 0.24293 0.24561 0.24740 0.24945 0.24972 Eigenvalues --- 0.25129 0.25785 0.26109 0.26857 0.26893 Eigenvalues --- 0.27789 0.28479 0.29770 0.31184 0.32184 Eigenvalues --- 0.32936 0.33396 0.33512 0.34135 0.34408 Eigenvalues --- 0.34448 0.34522 0.34575 0.34914 0.35364 Eigenvalues --- 0.35381 0.35405 0.35456 0.35496 0.35579 Eigenvalues --- 0.35676 0.35873 0.35977 0.36400 0.36598 Eigenvalues --- 0.37524 0.41333 0.41520 0.42054 0.42304 Eigenvalues --- 0.43044 0.43484 0.44994 0.45489 0.46073 Eigenvalues --- 0.46334 0.46741 0.47077 0.47383 0.47464 Eigenvalues --- 0.48006 0.48964 0.50391 0.50925 0.51222 Eigenvalues --- 0.52402 0.53041 0.54474 0.55445 0.59660 Eigenvalues --- 0.63318 0.63832 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.76159241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05195491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92140 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61680 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86422 -0.00000 0.00000 0.00000 0.00000 1.86422 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 -0.00000 -0.00000 1.91321 A14 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 -0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 -0.00000 0.00000 -0.00000 -0.00000 1.89478 A25 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 -0.00000 0.00000 -0.00000 -0.00000 2.14236 A28 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A33 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10522 A59 2.24940 -0.00000 0.00000 -0.00000 -0.00000 2.24940 A60 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A61 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A65 2.07007 -0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 -0.00000 0.00000 -0.00000 -0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A76 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 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0.00000 0.00000 1.25401 D48 -3.04785 -0.00000 0.00000 -0.00000 -0.00000 -3.04785 D49 0.08600 0.00000 0.00000 0.00000 0.00000 0.08601 D50 1.18208 -0.00000 0.00000 -0.00000 -0.00000 1.18208 D51 -1.96725 0.00000 0.00000 0.00000 0.00000 -1.96725 D52 -0.94114 -0.00000 0.00000 -0.00000 -0.00000 -0.94114 D53 2.19272 0.00000 0.00000 0.00000 0.00000 2.19272 D54 1.11915 0.00000 0.00000 0.00000 0.00000 1.11915 D55 -0.97842 0.00000 0.00000 0.00000 0.00000 -0.97842 D56 -3.07367 0.00000 0.00000 0.00000 0.00000 -3.07367 D57 -1.06228 -0.00000 0.00000 0.00000 0.00000 -1.06228 D58 3.12334 -0.00000 0.00000 0.00000 0.00000 3.12334 D59 1.02809 -0.00000 0.00000 0.00000 0.00000 1.02809 D60 -3.12895 -0.00000 0.00000 0.00000 0.00000 -3.12895 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03859 -0.00000 0.00000 0.00000 0.00000 -1.03859 D63 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 D64 -1.34792 0.00000 0.00000 0.00000 0.00000 -1.34792 D65 -2.32838 0.00000 0.00000 0.00000 0.00000 -2.32838 D66 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0.00000 0.00000 -0.00606 D85 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D86 3.13622 0.00000 0.00000 0.00000 0.00000 3.13622 D87 -3.13473 0.00000 0.00000 -0.00000 -0.00000 -3.13473 D88 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D89 -3.11299 0.00000 0.00000 0.00001 0.00001 -3.11298 D90 0.02848 0.00000 0.00000 0.00001 0.00001 0.02848 D91 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D92 -3.11503 0.00000 0.00000 0.00001 0.00001 -3.11502 D93 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D94 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D95 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D96 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D99 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D100 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.771092D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474087 2.591840 2 9 0 -3.556553 -1.010148 1.735124 3 9 0 -6.955985 -0.992605 -1.492283 4 8 0 -0.810348 0.375869 -1.215156 5 7 0 -2.234205 1.998536 0.848027 6 7 0 1.595320 -1.030813 0.201874 7 7 0 -2.016909 2.782175 -0.242907 8 7 0 -3.910031 3.419713 0.835974 9 7 0 8.776989 0.626066 -1.724459 10 6 0 -1.520687 -0.153896 -0.118120 11 6 0 -0.845423 -1.511496 0.243057 12 6 0 -1.408712 0.829657 1.069322 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756463 -2.418301 -0.979558 15 6 0 0.511060 -1.322070 0.856882 16 6 0 -3.938721 -0.806481 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273683 -1.015078 0.143694 20 6 0 -4.773783 -0.386278 -2.145972 21 6 0 -3.370225 2.384589 1.459887 22 6 0 2.405882 -1.105397 2.371932 23 6 0 -5.667853 -0.797325 -1.168815 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050683 3.614681 -0.193374 26 6 0 5.137213 -0.466873 1.266040 27 6 0 4.110796 -0.365977 -0.916622 28 6 0 6.366094 -0.158248 0.710325 29 6 0 5.335814 -0.057065 -1.483572 30 6 0 6.476999 0.049793 -0.674105 31 6 0 7.740048 0.366488 -1.251185 32 1 0 -1.489987 -1.978026 0.997380 33 1 0 -0.365309 1.144772 1.163340 34 1 0 -1.726592 0.376680 2.009524 35 1 0 -0.106979 -1.970780 -1.733038 36 1 0 -1.745218 -2.573821 -1.418870 37 1 0 -0.345586 -3.392027 -0.703849 38 1 0 -1.052999 1.316759 -1.281914 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976942 -1.332627 0.903274 41 1 0 -5.118391 -0.226946 -3.160980 42 1 0 -3.747896 1.890709 2.344890 43 1 0 3.078124 -1.066766 3.217292 44 1 0 -3.176132 4.395598 -0.930135 45 1 0 5.071506 -0.627020 2.338059 46 1 0 3.224034 -0.448706 -1.535629 47 1 0 7.247605 -0.076661 1.337496 48 1 0 5.420537 0.103952 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733564 4.687494 0.000000 4 O 4.510699 4.262257 6.302251 0.000000 5 N 4.898790 3.404074 6.059635 2.986159 0.000000 6 N 2.573922 5.375228 8.717593 3.126334 4.925417 7 N 5.813823 4.545857 6.340692 2.862056 1.360678 8 N 6.981173 4.533992 5.845269 4.804181 2.197335 9 N 9.353789 12.913643 15.817726 9.604114 11.390687 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504287 2.905408 6.376103 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306660 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277983 9.964889 4.348367 5.711321 19 C 6.517213 2.341198 2.346713 4.868528 4.337786 20 C 7.357227 4.115065 2.357318 4.141992 4.593563 21 C 5.756459 3.410970 5.742685 4.212337 1.346830 22 C 1.711814 5.997102 10.128643 5.040385 5.786803 23 C 7.468172 3.596629 1.342404 4.997388 4.865638 24 C 3.978107 7.663872 11.126523 5.173580 6.745749 25 C 6.934611 5.036273 6.177834 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499233 7.784008 27 C 4.984017 8.138487 11.099446 4.985691 6.997425 28 C 6.068430 10.011737 13.528688 7.449434 8.867684 29 C 6.297452 9.504871 12.327353 6.167235 8.183339 30 C 6.767659 10.373044 13.498188 7.314677 9.055362 31 C 8.187460 11.765473 14.760712 8.550477 10.322596 32 H 2.794332 2.398281 6.086593 3.301219 4.048360 33 H 3.184369 3.892898 7.420089 2.538998 2.078728 34 H 3.145131 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985030 6.922692 2.503935 5.190613 36 H 4.849246 3.959001 5.445890 3.100992 5.126830 37 H 3.967074 4.683188 7.076455 3.830728 5.918900 38 H 5.103054 4.559034 6.342133 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935883 2.579583 2.610140 5.839554 5.010766 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621641 2.970420 5.773147 4.857763 2.131545 43 H 2.446015 6.798454 11.084626 6.070256 6.574979 44 H 7.890651 6.039074 6.605758 4.672943 3.129695 45 H 4.412252 8.657582 12.627973 6.944590 7.904882 46 H 4.920806 7.549133 10.194630 4.130238 6.439192 47 H 6.764689 10.851698 14.511670 8.464716 9.718578 48 H 7.126543 10.010972 12.470220 6.378744 8.587972 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617899 11.106396 13.240874 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326636 4.136750 11.872867 1.529565 14 C 2.975195 5.401512 6.879213 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128962 4.244117 12.979154 2.567600 17 C 5.483450 3.639569 4.484905 12.248960 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869267 5.017487 4.691074 14.269013 3.859426 20 C 6.818597 4.610976 4.911582 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514941 22 C 2.317698 6.442955 7.920008 7.769774 4.745909 23 C 7.395065 5.196106 4.989242 14.525434 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295115 4.068012 26 C 3.741054 8.000918 9.856121 4.835863 6.807458 27 C 2.832078 6.921959 9.040836 4.838399 5.691764 28 C 4.876492 8.934734 10.881927 3.515073 7.930173 29 C 4.216659 7.978914 10.146621 3.516586 6.991812 30 C 5.076007 8.932991 11.023933 2.593316 8.019575 31 C 6.466955 10.101998 12.223042 1.169024 9.344294 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082475 2.717793 4.224639 9.601565 2.159531 34 H 4.035311 3.308192 3.924879 11.150338 2.202448 35 H 2.743217 5.334689 7.079579 9.255732 2.812045 36 H 4.020805 5.490300 6.759674 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131646 9.864156 1.932866 39 H 5.239733 3.574732 4.856562 11.537976 2.710731 40 H 7.610664 5.824705 5.182798 15.113568 4.721320 41 H 7.551748 5.214321 5.543816 13.995456 4.712516 42 H 6.455832 3.238475 2.154291 13.229954 3.899653 43 H 3.360469 7.262692 8.639067 7.730695 5.753901 44 H 7.313968 2.102193 2.147114 12.558559 4.908947 45 H 4.100026 8.278262 9.964954 5.639581 7.050792 46 H 2.451627 6.291042 8.454824 5.659160 4.960707 47 H 5.843661 9.823535 11.703375 3.494054 8.888629 48 H 4.848785 8.235666 10.466167 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442220 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799456 2.533355 3.409697 5.987521 5.400678 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675989 8.310769 6.601984 4.722294 27 C 5.217392 5.986526 7.111022 5.282632 4.125231 28 C 7.352251 7.845536 9.431810 7.661224 5.971380 29 C 6.580601 7.265822 8.389307 6.553267 5.509647 30 C 7.542989 8.113703 9.476142 7.649037 6.310179 31 C 8.914589 9.449819 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896651 2.129581 3.571764 4.902903 40 H 5.176907 5.056854 3.427819 5.654834 6.488177 41 H 5.612111 5.724821 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712627 6.210330 5.538486 43 H 4.943489 5.323711 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810895 7.230938 7.034241 45 H 6.338879 6.762014 8.541414 6.941217 4.845064 46 H 4.566588 5.466472 6.299770 4.475810 3.721169 47 H 8.291782 8.707764 10.400052 8.655467 6.867537 48 H 7.049205 7.764558 8.672669 6.855188 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123584 2.426491 0.000000 21 C 3.395770 4.143441 6.899938 4.112573 4.759191 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278651 9.145671 25 C 4.554764 4.142137 7.401609 5.146845 4.773822 26 C 9.119106 9.113133 2.504181 10.485559 10.482183 27 C 8.176144 7.607576 2.480498 9.466470 8.969251 28 C 10.328531 10.123750 3.773090 11.685018 11.502490 29 C 9.503014 8.786756 3.757677 10.776234 10.136622 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211328 5.695604 13.160988 12.568343 32 H 2.769711 3.844232 4.308319 3.996550 4.816393 33 H 4.133913 4.468222 3.673098 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209186 35 H 4.559840 3.784312 4.074286 5.579455 4.945727 36 H 3.379039 2.952140 5.331982 4.161893 3.806078 37 H 4.573952 4.587232 4.289304 5.536638 5.542849 38 H 3.978197 2.870623 4.925267 5.028319 4.182243 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303290 4.635474 7.130853 3.951822 5.138575 43 H 7.548257 8.268245 2.220575 8.899571 9.533106 44 H 5.435142 4.670954 8.140081 5.901547 5.186240 45 H 9.208203 9.472911 2.734155 10.582475 10.821008 46 H 7.440797 6.678575 2.669555 8.680559 8.021315 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870589 8.903087 4.627660 11.085671 10.214223 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723743 8.821393 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221768 8.219322 0.000000 26 C 8.974682 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791407 1.403538 8.225297 28 C 10.090776 4.397875 12.196535 2.425970 10.184663 29 C 9.508982 4.954635 11.033030 2.425551 9.245521 30 C 10.342776 5.214096 12.184408 2.807395 10.184118 31 C 11.612958 6.614132 13.458568 4.231687 11.318551 32 H 4.773010 4.222400 4.851909 5.680348 5.927229 33 H 3.264140 3.768747 6.109637 4.733858 3.892603 34 H 2.652420 4.405137 5.197467 5.996660 4.134082 35 H 6.309738 4.890208 5.711275 4.853405 6.498718 36 H 5.959339 5.810170 4.313412 6.357848 6.442332 37 H 6.870188 4.718017 5.939292 5.299416 7.528087 38 H 3.745300 5.584020 5.077304 5.662171 3.233590 39 H 4.630757 7.201549 3.375299 7.383622 4.210782 40 H 4.574111 8.513538 2.162322 10.004163 5.851622 41 H 5.588257 9.380803 2.143820 9.809151 5.276381 42 H 1.081566 6.844440 4.822643 8.335344 3.146581 43 H 7.522070 1.080758 9.787883 2.939630 8.432726 44 H 3.129542 8.504320 5.764729 8.832265 1.080919 45 H 9.005765 2.708421 11.298717 2.163366 9.506321 46 H 7.777206 4.045942 8.906275 2.146337 7.595054 47 H 10.900048 5.056742 13.176115 3.410039 11.046461 48 H 9.928954 5.899843 11.210770 3.409734 9.468676 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734605 5.161795 6.871308 6.399481 7.168847 34 H 6.955298 6.571832 8.213746 7.890972 8.637571 35 H 6.225573 4.586018 7.152340 5.774819 6.967986 36 H 7.682176 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390880 7.583130 6.633871 7.641641 38 H 6.927636 5.443328 7.822250 6.537966 7.659994 39 H 8.748914 7.038407 9.653256 8.127757 9.384958 40 H 11.153725 10.296062 12.400279 11.631962 12.629326 41 H 11.172890 9.499177 12.119616 10.589285 11.862302 42 H 9.255662 8.802792 10.448101 10.048121 10.819048 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878184 8.704717 10.699658 9.622147 10.589359 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323298 0.000000 34 H 10.012472 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844299 4.030105 2.545931 3.488702 3.450562 39 H 10.542759 4.290550 4.498924 4.655664 3.447040 40 H 13.988727 4.534111 6.139671 4.712854 6.466362 41 H 13.013028 5.789953 6.570627 6.213113 5.494927 42 H 12.133749 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578958 5.160188 5.955493 44 H 11.640437 6.868878 4.780296 5.185988 7.113025 45 H 4.581577 6.831971 5.837651 6.879643 6.722815 46 H 4.597807 5.565694 4.765185 6.144760 3.667605 47 H 2.672106 8.948540 7.712243 9.010735 8.191811 48 H 2.672910 8.043444 6.955027 8.483796 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081216 4.623947 2.399955 0.000000 40 H 4.984015 6.207749 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503026 4.298581 42 H 6.173220 6.984112 4.554733 5.285816 4.175739 43 H 6.857831 5.701226 6.556694 8.253485 9.349844 44 H 7.131562 8.289167 3.756420 4.580514 6.634643 45 H 8.023234 6.800247 7.375096 9.220793 11.163543 46 H 5.405850 4.700764 4.634032 6.056384 9.559682 47 H 9.731610 8.533187 8.814928 10.696012 13.291149 48 H 7.733391 6.992163 6.707748 8.142547 11.996411 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419717 7.490147 0.000000 44 H 5.487892 4.162592 9.281934 0.000000 45 H 11.585917 9.171743 2.222611 10.194671 0.000000 46 H 8.502176 8.314993 4.795159 8.049598 4.295394 47 H 13.159662 11.215455 4.679584 11.567089 2.457524 48 H 10.561620 10.547251 6.336932 9.744509 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779066971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1352 250. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000001095 -0.000004755 -0.000002116 2 9 -0.000000680 -0.000003255 -0.000003018 3 9 0.000000498 0.000002507 -0.000004244 4 8 0.000000447 0.000002159 0.000000608 5 7 -0.000000403 -0.000001714 0.000003145 6 7 -0.000000106 -0.000000389 -0.000000863 7 7 0.000000078 0.000000397 0.000004370 8 7 -0.000000314 -0.000001731 0.000004935 9 7 0.000000543 0.000003257 0.000004722 10 6 0.000000007 0.000000106 -0.000000657 11 6 -0.000000073 -0.000000504 -0.000002767 12 6 -0.000000374 -0.000002082 0.000001174 13 6 0.000000093 0.000000777 -0.000001671 14 6 0.000000423 0.000001726 -0.000004465 15 6 -0.000000184 -0.000001548 -0.000002137 16 6 -0.000000062 -0.000000912 -0.000002717 17 6 0.000000734 0.000003123 -0.000001342 18 6 -0.000000473 -0.000001858 -0.000000696 19 6 -0.000000024 -0.000000425 -0.000003552 20 6 0.000000881 0.000003772 -0.000002340 21 6 -0.000000712 -0.000002599 0.000003183 22 6 -0.000000850 -0.000004286 -0.000000783 23 6 0.000000465 0.000001954 -0.000003391 24 6 -0.000000337 -0.000000784 0.000000393 25 6 -0.000000134 0.000000274 0.000005714 26 6 -0.000000557 -0.000002272 0.000001485 27 6 0.000000496 0.000001753 0.000001098 28 6 -0.000000056 -0.000001144 0.000002235 29 6 0.000000464 0.000002738 0.000002316 30 6 0.000000088 0.000001320 0.000002559 31 6 0.000000559 0.000002412 0.000003838 32 1 -0.000000333 -0.000001873 -0.000003945 33 1 -0.000000471 -0.000002147 0.000002164 34 1 -0.000000789 -0.000003713 0.000000250 35 1 0.000000675 0.000003084 -0.000003377 36 1 0.000000600 0.000002493 -0.000005102 37 1 0.000000325 0.000001237 -0.000006066 38 1 0.000000453 0.000002263 0.000002203 39 1 0.000000923 0.000004486 -0.000000572 40 1 -0.000000345 -0.000001812 -0.000004467 41 1 0.000001179 0.000005578 -0.000002139 42 1 -0.000000917 -0.000004375 0.000002196 43 1 -0.000001136 -0.000005804 -0.000000438 44 1 0.000000266 0.000001555 0.000006997 45 1 -0.000000881 -0.000004179 0.000001116 46 1 0.000000641 0.000002807 0.000000706 47 1 -0.000000489 -0.000002308 0.000002907 48 1 0.000000963 0.000004690 0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006997 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00257 0.00279 0.00485 0.00515 Eigenvalues --- 0.00694 0.00994 0.01315 0.01511 0.01558 Eigenvalues --- 0.01576 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02115 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02265 0.02277 0.02362 Eigenvalues --- 0.02388 0.02460 0.03126 0.03914 0.03950 Eigenvalues --- 0.04860 0.04951 0.05378 0.05523 0.05635 Eigenvalues --- 0.05685 0.05896 0.06320 0.06519 0.06583 Eigenvalues --- 0.07183 0.08332 0.08398 0.09412 0.12097 Eigenvalues --- 0.14547 0.15647 0.15832 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16011 0.16013 Eigenvalues --- 0.16024 0.16085 0.16136 0.16445 0.17227 Eigenvalues --- 0.17824 0.19095 0.20094 0.21137 0.22024 Eigenvalues --- 0.22429 0.22902 0.23427 0.23866 0.24115 Eigenvalues --- 0.24298 0.24562 0.24737 0.24942 0.24972 Eigenvalues --- 0.25129 0.25770 0.26103 0.26862 0.26876 Eigenvalues --- 0.27789 0.28486 0.29769 0.31184 0.32185 Eigenvalues --- 0.32937 0.33422 0.33521 0.34136 0.34410 Eigenvalues --- 0.34439 0.34522 0.34574 0.34915 0.35370 Eigenvalues --- 0.35381 0.35404 0.35469 0.35503 0.35578 Eigenvalues --- 0.35675 0.35867 0.35999 0.36389 0.36603 Eigenvalues --- 0.37529 0.41329 0.41527 0.42031 0.42336 Eigenvalues --- 0.43062 0.43339 0.44989 0.45483 0.46050 Eigenvalues --- 0.46355 0.46746 0.47064 0.47389 0.47458 Eigenvalues --- 0.48008 0.48994 0.50390 0.50984 0.51274 Eigenvalues --- 0.52452 0.53036 0.54467 0.55461 0.59657 Eigenvalues --- 0.63329 0.63828 1.22473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.02843061D-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= 1.06038311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60261 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62221 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86422 -0.00000 0.00000 0.00000 0.00000 1.86422 A10 1.89868 0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 A18 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 -0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 -0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 0.00000 0.00000 -0.00000 -0.00000 2.16079 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A44 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A45 2.00053 -0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A47 2.20277 -0.00000 0.00000 -0.00000 -0.00000 2.20277 A48 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12360 -0.00000 0.00000 -0.00000 -0.00000 2.12360 A51 2.06748 -0.00000 0.00000 -0.00000 -0.00000 2.06748 A52 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A53 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 -0.00000 0.00000 0.00000 0.00000 2.21476 A57 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A61 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A65 2.07007 -0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A73 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A78 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A79 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A80 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A82 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A83 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D2 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 0.00000 0.00000 -0.00000 -0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 0.00000 0.00000 -0.00000 -0.00000 -2.86516 D6 -0.79004 -0.00000 0.00000 -0.00000 -0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 0.00000 0.00000 0.00000 0.00000 3.00412 D9 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 0.00000 0.00000 -1.03544 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0.00000 0.00233 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D112 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D115 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D116 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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=-6.523228D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474085 2.591841 2 9 0 -3.556556 -1.010147 1.735123 3 9 0 -6.955983 -0.992604 -1.492288 4 8 0 -0.810346 0.375869 -1.215153 5 7 0 -2.234206 1.998536 0.848029 6 7 0 1.595319 -1.030814 0.201875 7 7 0 -2.016909 2.782174 -0.242905 8 7 0 -3.910032 3.419712 0.835975 9 7 0 8.776987 0.626065 -1.724463 10 6 0 -1.520686 -0.153896 -0.118119 11 6 0 -0.845423 -1.511496 0.243059 12 6 0 -1.408713 0.829656 1.069324 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756463 -2.418302 -0.979556 15 6 0 0.511061 -1.322070 0.856884 16 6 0 -3.938722 -0.806480 0.447397 17 6 0 -3.444714 -0.188197 -1.787161 18 6 0 2.681739 -0.902561 1.038562 19 6 0 -5.273684 -1.015077 0.143691 20 6 0 -4.773780 -0.386277 -2.145974 21 6 0 -3.370226 2.384589 1.459888 22 6 0 2.405882 -1.105395 2.371932 23 6 0 -5.667852 -0.797324 -1.168818 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050684 3.614680 -0.193373 26 6 0 5.137214 -0.466874 1.266039 27 6 0 4.110795 -0.365976 -0.916623 28 6 0 6.366094 -0.158249 0.710323 29 6 0 5.335813 -0.057064 -1.483573 30 6 0 6.476999 0.049793 -0.674107 31 6 0 7.740047 0.366488 -1.251188 32 1 0 -1.489987 -1.978026 0.997383 33 1 0 -0.365310 1.144772 1.163342 34 1 0 -1.726593 0.376679 2.009526 35 1 0 -0.106980 -1.970782 -1.733036 36 1 0 -1.745219 -2.573823 -1.418867 37 1 0 -0.345586 -3.392027 -0.703846 38 1 0 -1.052998 1.316759 -1.281912 39 1 0 -2.721942 0.128306 -2.531708 40 1 0 -5.976944 -1.332626 0.903270 41 1 0 -5.118387 -0.226945 -3.160983 42 1 0 -3.747898 1.890708 2.344891 43 1 0 3.078125 -1.066764 3.217293 44 1 0 -3.176132 4.395598 -0.930133 45 1 0 5.071507 -0.627021 2.338058 46 1 0 3.224033 -0.448705 -1.535629 47 1 0 7.247606 -0.076663 1.337494 48 1 0 5.420535 0.103953 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414187 0.000000 3 F 8.733566 4.687494 0.000000 4 O 4.510697 4.262257 6.302251 0.000000 5 N 4.898789 3.404073 6.059635 2.986159 0.000000 6 N 2.573922 5.375230 8.717593 3.126332 4.925418 7 N 5.813822 4.545856 6.340691 2.862056 1.360678 8 N 6.981172 4.533990 5.845268 4.804181 2.197335 9 N 9.353789 12.913644 15.817723 9.604112 11.390688 10 C 3.773224 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376104 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146432 6.381971 2.804604 5.003224 15 C 1.757752 4.173021 7.834788 2.987047 4.308479 16 C 5.197781 1.358591 3.591780 3.734803 3.306659 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277985 9.964888 4.348365 5.711321 19 C 6.517215 2.341198 2.346713 4.868528 4.337785 20 C 7.357227 4.115065 2.357318 4.141992 4.593563 21 C 5.756459 3.410968 5.742684 4.212337 1.346830 22 C 1.711815 5.997105 10.128645 5.040382 5.786803 23 C 7.468174 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663874 11.126522 5.173577 6.745750 25 C 6.934610 5.036271 6.177832 4.068544 2.088798 26 C 4.693682 8.723348 12.414917 6.499231 7.784010 27 C 4.984018 8.138488 11.099443 4.985689 6.997425 28 C 6.068431 10.011739 13.528688 7.449432 8.867686 29 C 6.297452 9.504872 12.327350 6.167232 8.183340 30 C 6.767659 10.373045 13.498186 7.314674 9.055362 31 C 8.187461 11.765475 14.760710 8.550474 10.322597 32 H 2.794332 2.398282 6.086595 3.301219 4.048359 33 H 3.184368 3.892898 7.420089 2.538998 2.078728 34 H 3.145131 2.312433 6.440819 3.352322 2.058437 35 H 4.436618 4.985029 6.922690 2.503936 5.190613 36 H 4.849246 3.958999 5.445889 3.100994 5.126830 37 H 3.967074 4.683188 7.076455 3.830728 5.918900 38 H 5.103052 4.559034 6.342133 0.973966 2.529174 39 H 6.392516 4.494274 4.501548 2.334266 3.893362 40 H 6.935887 2.579583 2.610140 5.839554 5.010765 41 H 8.311070 5.198516 2.597602 4.765380 5.416958 42 H 5.621641 2.970419 5.773148 4.857763 2.131545 43 H 2.446015 6.798458 11.084628 6.070254 6.574978 44 H 7.890649 6.039072 6.605756 4.672943 3.129695 45 H 4.412252 8.657585 12.627974 6.944588 7.904884 46 H 4.920806 7.549133 10.194628 4.130235 6.439191 47 H 6.764690 10.851701 14.511669 8.464714 9.718579 48 H 7.126543 10.010973 12.470216 6.378741 8.587971 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107613 2.270319 0.000000 9 N 7.617899 11.106396 13.240875 0.000000 10 C 3.252825 2.980322 4.403401 10.451352 0.000000 11 C 2.487966 4.477069 5.836111 10.051422 1.558688 12 C 3.638410 2.429851 3.608246 10.563862 1.545941 13 C 4.677255 3.326635 4.136750 11.872865 1.529565 14 C 2.975195 5.401513 6.879212 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128961 4.244116 12.979153 2.567600 17 C 5.483448 3.639568 4.484905 12.248956 2.547305 18 C 1.377244 6.107105 7.885083 6.864623 4.422532 19 C 6.869267 5.017485 4.691073 14.269012 3.859426 20 C 6.818596 4.610975 4.911582 13.595065 3.840419 21 C 6.156640 2.211119 1.323684 12.680193 3.514941 22 C 2.317698 6.442954 7.920008 7.769774 4.745908 23 C 7.395064 5.196105 4.989241 14.525431 4.326309 24 C 2.450660 6.917626 8.860096 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295115 4.068012 26 C 3.741054 8.000919 9.856123 4.835863 6.807457 27 C 2.832078 6.921959 9.040836 4.838398 5.691764 28 C 4.876493 8.934735 10.881928 3.515073 7.930173 29 C 4.216659 7.978913 10.146621 3.516586 6.991811 30 C 5.076007 8.932990 11.023933 2.593316 8.019575 31 C 6.466956 10.101998 12.223042 1.169023 9.344293 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082476 2.717793 4.224639 9.601566 2.159531 34 H 4.035312 3.308193 3.924879 11.150340 2.202449 35 H 2.743217 5.334689 7.079579 9.255731 2.812045 36 H 4.020805 5.490301 6.759674 11.002249 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837486 2.038652 4.131646 9.864153 1.932866 39 H 5.239730 3.574731 4.856562 11.537971 2.710731 40 H 7.610664 5.824703 5.182795 15.113567 4.721320 41 H 7.551745 5.214320 5.543817 13.995450 4.712516 42 H 6.455833 3.238475 2.154291 13.229955 3.899653 43 H 3.360469 7.262691 8.639067 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558559 4.908947 45 H 4.100026 8.278263 9.964956 5.639582 7.050792 46 H 2.451627 6.291041 8.454823 5.659160 4.960706 47 H 5.843661 9.823536 11.703377 3.494054 8.888629 48 H 4.848785 8.235665 10.466166 3.496466 7.360498 11 12 13 14 15 11 C 0.000000 12 C 2.545781 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841996 4.498230 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666674 4.442220 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861687 5.836622 20 C 4.733454 4.810438 2.440642 4.650645 6.149992 21 C 4.799456 2.533356 3.409697 5.987521 5.400678 22 C 3.907430 4.471280 6.143835 4.791307 2.435707 23 C 5.075358 5.079036 2.796808 5.175435 6.523633 24 C 4.929045 5.610426 7.042694 5.291549 3.578410 25 C 5.597440 3.470855 4.016451 6.502185 6.177424 26 C 6.158707 6.675990 8.310769 6.601984 4.722294 27 C 5.217392 5.986526 7.111020 5.282633 4.125231 28 C 7.352251 7.845538 9.431809 7.661224 5.971380 29 C 6.580601 7.265823 8.389305 6.553267 5.509647 30 C 7.542989 8.113703 9.476141 7.649037 6.310179 31 C 8.914588 9.449820 10.781089 8.945363 7.717087 32 H 1.096411 2.809779 2.636883 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176184 2.635764 34 H 2.731679 1.090970 2.896964 4.205673 3.036680 35 H 2.158979 4.170154 3.514582 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758994 3.739538 39 H 3.729558 3.896651 2.129580 3.571764 4.902902 40 H 5.176908 5.056854 3.427819 5.654833 6.488178 41 H 5.612111 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712627 6.210330 5.538487 43 H 4.943490 5.323711 7.137071 5.843309 3.496646 44 H 6.457735 4.453935 4.810894 7.230939 7.034241 45 H 6.338879 6.762015 8.541415 6.941217 4.845064 46 H 4.566588 5.466472 6.299769 4.475810 3.721169 47 H 8.291782 8.707765 10.400052 8.655467 6.867537 48 H 7.049205 7.764558 8.672666 6.855189 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647497 6.784427 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123582 2.426491 0.000000 21 C 3.395769 4.143441 6.899939 4.112573 4.759191 22 C 6.636805 7.236628 1.376632 7.996809 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777286 1.464054 9.278651 9.145669 25 C 4.554762 4.142137 7.401608 5.146843 4.773822 26 C 9.119107 9.113132 2.504181 10.485560 10.482181 27 C 8.176143 7.607573 2.480498 9.466469 8.969247 28 C 10.328531 10.123748 3.773091 11.685018 11.502488 29 C 9.503013 8.786752 3.757677 10.776233 10.136618 30 C 10.510861 9.986787 4.271324 11.827142 11.355024 31 C 11.859792 11.211325 5.695604 13.160987 12.568339 32 H 2.769713 3.844234 4.308319 3.996552 4.816395 33 H 4.133913 4.468222 3.673098 5.458642 5.721040 34 H 2.955271 4.205456 4.691761 4.242661 5.209187 35 H 4.559838 3.784310 4.074286 5.579453 4.945725 36 H 3.379037 2.952140 5.331982 4.161891 3.806077 37 H 4.573952 4.587231 4.289304 5.536637 5.542848 38 H 3.978197 2.870622 4.925265 5.028319 4.182243 39 H 3.351035 1.084860 6.558146 3.869944 2.150262 40 H 2.153833 3.867858 8.670412 1.082761 3.411901 41 H 3.840296 2.165656 8.884514 3.400902 1.083689 42 H 3.303289 4.635474 7.130854 3.951821 5.138576 43 H 7.548259 8.268245 2.220575 8.899574 9.533106 44 H 5.435140 4.670953 8.140080 5.901544 5.186239 45 H 9.208205 9.472910 2.734155 10.582477 10.821007 46 H 7.440796 6.678571 2.669555 8.680557 8.021311 47 H 11.245391 11.140090 4.649581 12.613028 12.519749 48 H 9.870587 8.903083 4.627660 11.085669 10.214219 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723743 8.821395 0.000000 24 C 7.994656 2.533732 9.796692 0.000000 25 C 2.085307 7.657285 5.221767 8.219322 0.000000 26 C 8.974684 3.015109 11.080937 1.403912 9.264482 27 C 8.317397 3.777309 9.791404 1.403538 8.225296 28 C 10.090778 4.397875 12.196534 2.425970 10.184663 29 C 9.508982 4.954635 11.033027 2.425550 9.245521 30 C 10.342777 5.214096 12.184405 2.807395 10.184118 31 C 11.612959 6.614132 13.458565 4.231687 11.318551 32 H 4.773009 4.222400 4.851911 5.680348 5.927228 33 H 3.264140 3.768746 6.109637 4.733859 3.892603 34 H 2.652420 4.405138 5.197468 5.996661 4.134082 35 H 6.309738 4.890208 5.711273 4.853405 6.498718 36 H 5.959339 5.810170 4.313411 6.357848 6.442332 37 H 6.870188 4.718017 5.939292 5.299416 7.528087 38 H 3.745300 5.584018 5.077304 5.662169 3.233591 39 H 4.630758 7.201547 3.375299 7.383619 4.210782 40 H 4.574110 8.513540 2.162322 10.004164 5.851620 41 H 5.588257 9.380802 2.143820 9.809148 5.276380 42 H 1.081566 6.844441 4.822644 8.335345 3.146581 43 H 7.522071 1.080758 9.787885 2.939630 8.432726 44 H 3.129542 8.504319 5.764727 8.832264 1.080919 45 H 9.005767 2.708421 11.298717 2.163367 9.506322 46 H 7.777206 4.045942 8.906273 2.146336 7.595052 47 H 10.900050 5.056742 13.176114 3.410039 11.046462 48 H 9.928953 5.899843 11.210766 3.409734 9.468675 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734607 5.161796 6.871309 6.399482 7.168848 34 H 6.955300 6.571833 8.213749 7.890973 8.637573 35 H 6.225573 4.586018 7.152340 5.774820 6.967986 36 H 7.682176 6.278514 8.727075 7.515269 8.662730 37 H 6.519054 5.390881 7.583130 6.633871 7.641641 38 H 6.927634 5.443325 7.822248 6.537963 7.659992 39 H 8.748911 7.038403 9.653252 8.127753 9.384954 40 H 11.153726 10.296062 12.400281 11.631962 12.629326 41 H 11.172888 9.499173 12.119613 10.589280 11.862297 42 H 9.255664 8.802793 10.448104 10.048122 10.819049 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878184 8.704716 10.699659 9.622146 10.589358 45 H 1.085905 3.403536 2.131953 3.872928 3.392141 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873542 1.084925 3.407896 2.157861 48 H 3.872097 2.148214 3.407901 1.085048 2.156445 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493085 3.323297 0.000000 34 H 10.012474 2.573917 1.777382 0.000000 35 H 8.201880 3.060710 4.261739 4.705368 0.000000 36 H 9.931959 2.501675 4.732853 4.523238 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844297 4.030105 2.545931 3.488702 3.450563 39 H 10.542754 4.290551 4.498923 4.655664 3.447038 40 H 13.988727 4.534113 6.139672 4.712855 6.466361 41 H 13.013023 5.789955 6.570626 6.213114 5.494924 42 H 12.133750 4.677718 3.659833 2.547631 6.693046 43 H 6.614759 5.160043 4.578957 5.160189 5.955493 44 H 11.640436 6.868878 4.780296 5.185987 7.113026 45 H 4.581577 6.831971 5.837653 6.879645 6.722814 46 H 4.597807 5.565694 4.765186 6.144760 3.667606 47 H 2.672107 8.948540 7.712244 9.010738 8.191811 48 H 2.672909 8.043444 6.955028 8.483797 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954055 4.796588 0.000000 39 H 3.081217 4.623947 2.399955 0.000000 40 H 4.984013 6.207749 6.003291 4.952618 0.000000 41 H 4.463302 6.231764 4.737226 2.503026 4.298581 42 H 6.173218 6.984112 4.554734 5.285817 4.175739 43 H 6.857832 5.701227 6.556691 8.253483 9.349848 44 H 7.131563 8.289168 3.756421 4.580514 6.634641 45 H 8.023234 6.800246 7.375095 9.220791 11.163546 46 H 5.405851 4.700765 4.634029 6.056379 9.559681 47 H 9.731610 8.533187 8.814926 10.696009 13.291151 48 H 7.733392 6.992163 6.707745 8.142542 11.996410 41 42 43 44 45 41 H 0.000000 42 H 6.056182 0.000000 43 H 10.419717 7.490148 0.000000 44 H 5.487891 4.162592 9.281933 0.000000 45 H 11.585916 9.171746 2.222611 10.194672 0.000000 46 H 8.502171 8.314993 4.795159 8.049597 4.295394 47 H 13.159660 11.215458 4.679584 11.567089 2.457525 48 H 10.561614 10.547251 6.336932 9.744508 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933551 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779720555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1352 250. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000776 -0.000004677 -0.000002240 2 9 -0.000000641 -0.000003267 -0.000002943 3 9 0.000000621 0.000002518 -0.000004211 4 8 0.000000436 0.000002144 0.000000571 5 7 -0.000000377 -0.000001560 0.000002913 6 7 0.000000080 -0.000000332 -0.000001241 7 7 -0.000000016 0.000000327 0.000004585 8 7 -0.000000512 -0.000001564 0.000004965 9 7 0.000000718 0.000003295 0.000004669 10 6 0.000000042 0.000000177 -0.000000609 11 6 -0.000000111 -0.000000492 -0.000002936 12 6 -0.000000480 -0.000001948 0.000001213 13 6 0.000000231 0.000000767 -0.000001609 14 6 0.000000385 0.000001703 -0.000004432 15 6 -0.000000505 -0.000001648 -0.000001773 16 6 -0.000000209 -0.000000962 -0.000002708 17 6 0.000000642 0.000003126 -0.000001477 18 6 -0.000000316 -0.000001881 -0.000000035 19 6 -0.000000078 -0.000000410 -0.000003683 20 6 0.000000767 0.000003733 -0.000002267 21 6 -0.000000515 -0.000002876 0.000003290 22 6 -0.000000928 -0.000004306 -0.000000890 23 6 0.000000470 0.000001963 -0.000003360 24 6 -0.000000083 -0.000000808 0.000000895 25 6 0.000000109 0.000000190 0.000005543 26 6 -0.000000389 -0.000002197 0.000001282 27 6 0.000000259 0.000001683 0.000001137 28 6 -0.000000419 -0.000001215 0.000002400 29 6 0.000000685 0.000002792 0.000002058 30 6 0.000000379 0.000001330 0.000002902 31 6 0.000000307 0.000002362 0.000003875 32 1 -0.000000360 -0.000001887 -0.000003920 33 1 -0.000000485 -0.000002169 0.000002154 34 1 -0.000000778 -0.000003732 0.000000248 35 1 0.000000720 0.000003126 -0.000003420 36 1 0.000000569 0.000002494 -0.000005113 37 1 0.000000342 0.000001209 -0.000006051 38 1 0.000000446 0.000002257 0.000002216 39 1 0.000000962 0.000004495 -0.000000596 40 1 -0.000000314 -0.000001804 -0.000004473 41 1 0.000001202 0.000005581 -0.000002131 42 1 -0.000000968 -0.000004380 0.000002255 43 1 -0.000001322 -0.000005815 -0.000000689 44 1 0.000000230 0.000001606 0.000006968 45 1 -0.000000883 -0.000004159 0.000000905 46 1 0.000000492 0.000002811 0.000000566 47 1 -0.000000579 -0.000002320 0.000002798 48 1 0.000000949 0.000004719 0.000002401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006968 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000042 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 Trust test= 0.00D+00 RLast= 6.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00256 0.00279 0.00486 0.00514 Eigenvalues --- 0.00695 0.00994 0.01315 0.01511 0.01559 Eigenvalues --- 0.01576 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02265 0.02277 0.02362 Eigenvalues --- 0.02388 0.02460 0.03126 0.03914 0.03951 Eigenvalues --- 0.04858 0.04952 0.05377 0.05523 0.05636 Eigenvalues --- 0.05685 0.05895 0.06320 0.06523 0.06585 Eigenvalues --- 0.07182 0.08337 0.08400 0.09410 0.12095 Eigenvalues --- 0.14551 0.15644 0.15825 0.15966 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16011 0.16013 Eigenvalues --- 0.16024 0.16086 0.16136 0.16442 0.17222 Eigenvalues --- 0.17820 0.19096 0.20122 0.21135 0.22023 Eigenvalues --- 0.22427 0.22904 0.23425 0.23858 0.24110 Eigenvalues --- 0.24299 0.24562 0.24745 0.24949 0.24974 Eigenvalues --- 0.25129 0.25807 0.26106 0.26866 0.26886 Eigenvalues --- 0.27787 0.28487 0.29768 0.31189 0.32181 Eigenvalues --- 0.32949 0.33396 0.33524 0.34147 0.34411 Eigenvalues --- 0.34441 0.34523 0.34576 0.34914 0.35369 Eigenvalues --- 0.35380 0.35405 0.35468 0.35505 0.35581 Eigenvalues --- 0.35676 0.35872 0.36000 0.36387 0.36610 Eigenvalues --- 0.37531 0.41332 0.41543 0.42043 0.42345 Eigenvalues --- 0.43055 0.43353 0.44996 0.45479 0.46057 Eigenvalues --- 0.46362 0.46740 0.47068 0.47383 0.47461 Eigenvalues --- 0.48009 0.49042 0.50348 0.50931 0.51262 Eigenvalues --- 0.52449 0.53036 0.54465 0.55452 0.59666 Eigenvalues --- 0.63309 0.63792 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.04911325D-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= 1.05670348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60261 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62221 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 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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=-7.572209D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591839 2 9 0 -3.556552 -1.010146 1.735125 3 9 0 -6.955986 -0.992605 -1.492279 4 8 0 -0.810349 0.375869 -1.215158 5 7 0 -2.234205 1.998536 0.848027 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016909 2.782175 -0.242908 8 7 0 -3.910030 3.419713 0.835974 9 7 0 8.776989 0.626066 -1.724457 10 6 0 -1.520687 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243055 12 6 0 -1.408711 0.829657 1.069321 13 6 0 -2.986976 -0.390777 -0.483434 14 6 0 -0.756462 -2.418301 -0.979560 15 6 0 0.511060 -1.322071 0.856881 16 6 0 -3.938721 -0.806480 0.447399 17 6 0 -3.444717 -0.188198 -1.787160 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273683 -1.015078 0.143696 20 6 0 -4.773785 -0.386278 -2.145970 21 6 0 -3.370224 2.384590 1.459887 22 6 0 2.405881 -1.105398 2.371931 23 6 0 -5.667854 -0.797325 -1.168813 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050684 3.614681 -0.193375 26 6 0 5.137213 -0.466873 1.266041 27 6 0 4.110797 -0.365977 -0.916622 28 6 0 6.366094 -0.158248 0.710326 29 6 0 5.335815 -0.057064 -1.483571 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251184 32 1 0 -1.489987 -1.978026 0.997378 33 1 0 -0.365308 1.144772 1.163337 34 1 0 -1.726590 0.376680 2.009523 35 1 0 -0.106979 -1.970779 -1.733040 36 1 0 -1.745218 -2.573821 -1.418872 37 1 0 -0.345586 -3.392026 -0.703851 38 1 0 -1.053001 1.316759 -1.281916 39 1 0 -2.721947 0.128305 -2.531708 40 1 0 -5.976942 -1.332626 0.903276 41 1 0 -5.118393 -0.226947 -3.160978 42 1 0 -3.747894 1.890709 2.344891 43 1 0 3.078124 -1.066769 3.217292 44 1 0 -3.176133 4.395598 -0.930136 45 1 0 5.071506 -0.627020 2.338060 46 1 0 3.224035 -0.448706 -1.535629 47 1 0 7.247605 -0.076661 1.337498 48 1 0 5.420538 0.103952 -2.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414182 0.000000 3 F 8.733563 4.687494 0.000000 4 O 4.510700 4.262257 6.302251 0.000000 5 N 4.898790 3.404074 6.059635 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126336 4.925417 7 N 5.813824 4.545857 6.340692 2.862056 1.360678 8 N 6.981173 4.533991 5.845269 4.804181 2.197335 9 N 9.353789 12.913642 15.817728 9.604116 11.390687 10 C 3.773225 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504287 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146434 6.381973 2.804603 5.003224 15 C 1.757752 4.173018 7.834787 2.987050 4.308479 16 C 5.197778 1.358591 3.591780 3.734803 3.306659 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277982 9.964889 4.348369 5.711320 19 C 6.517211 2.341198 2.346713 4.868528 4.337785 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756459 3.410969 5.742684 4.212337 1.346830 22 C 1.711814 5.997100 10.128643 5.040387 5.786803 23 C 7.468171 3.596629 1.342404 4.997388 4.865638 24 C 3.978107 7.663871 11.126524 5.173582 6.745749 25 C 6.934611 5.036272 6.177833 4.068543 2.088798 26 C 4.693682 8.723345 12.414918 6.499235 7.784008 27 C 4.984017 8.138486 11.099447 4.985693 6.997425 28 C 6.068431 10.011736 13.528689 7.449436 8.867684 29 C 6.297452 9.504870 12.327355 6.167237 8.183339 30 C 6.767659 10.373043 13.498189 7.314678 9.055361 31 C 8.187460 11.765472 14.760714 8.550478 10.322596 32 H 2.794332 2.398282 6.086592 3.301219 4.048360 33 H 3.184371 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352323 2.058437 35 H 4.436618 4.985031 6.922694 2.503935 5.190613 36 H 4.849246 3.959003 5.445892 3.100991 5.126830 37 H 3.967074 4.683189 7.076456 3.830727 5.918900 38 H 5.103056 4.559034 6.342133 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893362 40 H 6.935882 2.579583 2.610140 5.839554 5.010766 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621640 2.970419 5.773147 4.857763 2.131545 43 H 2.446015 6.798452 11.084626 6.070258 6.574979 44 H 7.890652 6.039073 6.605757 4.672942 3.129695 45 H 4.412253 8.657581 12.627974 6.944592 7.904882 46 H 4.920806 7.549132 10.194632 4.130239 6.439191 47 H 6.764689 10.851696 14.511671 8.464718 9.718577 48 H 7.126543 10.010972 12.470222 6.378745 8.587971 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106396 13.240874 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487967 4.477069 5.836111 10.051423 1.558688 12 C 3.638408 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326635 4.136750 11.872868 1.529565 14 C 2.975195 5.401512 6.879213 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538358 16 C 5.544025 4.128962 4.244116 12.979154 2.567600 17 C 5.483451 3.639569 4.484905 12.248962 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017486 4.691073 14.269014 3.859426 20 C 6.818598 4.610976 4.911582 13.595072 3.840419 21 C 6.156639 2.211119 1.323684 12.680191 3.514940 22 C 2.317698 6.442956 7.920009 7.769774 4.745909 23 C 7.395065 5.196106 4.989241 14.525436 4.326309 24 C 2.450660 6.917627 8.860095 5.400709 5.556623 25 C 6.581959 1.328235 1.355009 12.295116 4.068012 26 C 3.741054 8.000919 9.856121 4.835863 6.807458 27 C 2.832078 6.921960 9.040836 4.838398 5.691765 28 C 4.876492 8.934735 10.881926 3.515073 7.930174 29 C 4.216659 7.978914 10.146621 3.516586 6.991812 30 C 5.076007 8.932991 11.023933 2.593315 8.019576 31 C 6.466955 10.101999 12.223041 1.169024 9.344294 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082474 2.717793 4.224639 9.601563 2.159531 34 H 4.035310 3.308192 3.924879 11.150336 2.202449 35 H 2.743218 5.334688 7.079579 9.255732 2.812045 36 H 4.020806 5.490300 6.759674 11.002250 2.756520 37 H 3.187911 6.412998 7.840671 10.020383 3.494200 38 H 3.837489 2.038652 4.131646 9.864157 1.932866 39 H 5.239734 3.574732 4.856562 11.537979 2.710731 40 H 7.610664 5.824704 5.182796 15.113568 4.721320 41 H 7.551749 5.214321 5.543816 13.995459 4.712516 42 H 6.455831 3.238475 2.154291 13.229952 3.899653 43 H 3.360469 7.262693 8.639068 7.730695 5.753901 44 H 7.313969 2.102193 2.147114 12.558561 4.908947 45 H 4.100026 8.278263 9.964954 5.639581 7.050793 46 H 2.451627 6.291042 8.454824 5.659160 4.960708 47 H 5.843661 9.823535 11.703375 3.494054 8.888629 48 H 4.848785 8.235666 10.466167 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891299 18 C 3.666675 4.442219 5.891751 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861690 5.836620 20 C 4.733453 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409697 5.987521 5.400677 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175437 6.523632 24 C 4.929046 5.610424 7.042696 5.291550 3.578411 25 C 5.597440 3.470855 4.016451 6.502185 6.177424 26 C 6.158707 6.675988 8.310770 6.601985 4.722294 27 C 5.217392 5.986525 7.111023 5.282633 4.125231 28 C 7.352251 7.845535 9.431810 7.661225 5.971380 29 C 6.580601 7.265821 8.389308 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914589 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809781 2.636881 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514585 1.090796 2.740527 36 H 2.167987 4.229421 2.680054 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758992 3.739540 39 H 3.729558 3.896652 2.129581 3.571764 4.902904 40 H 5.176907 5.056854 3.427819 5.654836 6.488177 41 H 5.612110 5.724822 3.426226 5.346687 7.002374 42 H 4.941361 2.867872 3.712626 6.210331 5.538486 43 H 4.943489 5.323711 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810894 7.230938 7.034242 45 H 6.338879 6.762013 8.541415 6.941218 4.845065 46 H 4.566588 5.466471 6.299771 4.475810 3.721169 47 H 8.291782 8.707763 10.400053 8.655468 6.867537 48 H 7.049205 7.764557 8.672670 6.855188 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647495 6.784430 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123585 2.426491 0.000000 21 C 3.395769 4.143441 6.899938 4.112573 4.759191 22 C 6.636803 7.236629 1.376632 7.996806 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777290 1.464054 9.278651 9.145673 25 C 4.554763 4.142137 7.401609 5.146844 4.773822 26 C 9.119105 9.113135 2.504181 10.485559 10.482184 27 C 8.176144 7.607578 2.480498 9.466471 8.969253 28 C 10.328530 10.123752 3.773090 11.685018 11.502492 29 C 9.503014 8.786758 3.757677 10.776235 10.136624 30 C 10.510861 9.986792 4.271324 11.827143 11.355030 31 C 11.859793 11.211330 5.695604 13.160988 12.568345 32 H 2.769711 3.844231 4.308319 3.996549 4.816392 33 H 4.133912 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205456 4.691758 4.242661 5.209187 35 H 4.559841 3.784313 4.074286 5.579457 4.945729 36 H 3.379041 2.952140 5.331982 4.161895 3.806078 37 H 4.573953 4.587232 4.289304 5.536639 5.542849 38 H 3.978197 2.870623 4.925269 5.028319 4.182243 39 H 3.351036 1.084860 6.558151 3.869944 2.150262 40 H 2.153833 3.867858 8.670410 1.082761 3.411901 41 H 3.840296 2.165656 8.884518 3.400902 1.083689 42 H 3.303289 4.635474 7.130852 3.951821 5.138575 43 H 7.548256 8.268246 2.220575 8.899570 9.533106 44 H 5.435141 4.670954 8.140082 5.901545 5.186239 45 H 9.208203 9.472912 2.734155 10.582475 10.821009 46 H 7.440797 6.678577 2.669555 8.680560 8.021317 47 H 11.245390 11.140093 4.649581 12.613027 12.519753 48 H 9.870589 8.903089 4.627660 11.085672 10.214226 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723743 8.821393 0.000000 24 C 7.994654 2.533732 9.796694 0.000000 25 C 2.085307 7.657287 5.221767 8.219323 0.000000 26 C 8.974681 3.015109 11.080938 1.403912 9.264482 27 C 8.317396 3.777309 9.791408 1.403538 8.225298 28 C 10.090775 4.397876 12.196536 2.425970 10.184663 29 C 9.508981 4.954635 11.033031 2.425551 9.245522 30 C 10.342775 5.214097 12.184409 2.807395 10.184119 31 C 11.612957 6.614132 13.458569 4.231686 11.318551 32 H 4.773010 4.222400 4.851908 5.680348 5.927229 33 H 3.264140 3.768747 6.109637 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996658 4.134082 35 H 6.309738 4.890208 5.711276 4.853405 6.498718 36 H 5.959340 5.810170 4.313414 6.357848 6.442331 37 H 6.870189 4.718016 5.939293 5.299416 7.528086 38 H 3.745300 5.584022 5.077304 5.662173 3.233590 39 H 4.630757 7.201550 3.375299 7.383624 4.210782 40 H 4.574110 8.513536 2.162322 10.004162 5.851621 41 H 5.588257 9.380803 2.143820 9.809153 5.276381 42 H 1.081566 6.844439 4.822643 8.335342 3.146581 43 H 7.522070 1.080758 9.787882 2.939630 8.432728 44 H 3.129542 8.504321 5.764728 8.832266 1.080919 45 H 9.005764 2.708422 11.298717 2.163366 9.506322 46 H 7.777205 4.045942 8.906277 2.146336 7.595054 47 H 10.900047 5.056742 13.176115 3.410039 11.046462 48 H 9.928953 5.899843 11.210772 3.409734 9.468677 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734605 5.161793 6.871307 6.399479 7.168846 34 H 6.955296 6.571830 8.213744 7.890970 8.637569 35 H 6.225573 4.586018 7.152341 5.774820 6.967986 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390880 7.583130 6.633871 7.641641 38 H 6.927638 5.443330 7.822252 6.537967 7.659996 39 H 8.748916 7.038410 9.653258 8.127760 9.384961 40 H 11.153724 10.296063 12.400279 11.631963 12.629326 41 H 11.172892 9.499179 12.119619 10.589288 11.862304 42 H 9.255660 8.802791 10.448100 10.048120 10.819046 43 H 2.899501 4.318191 4.233325 5.311759 5.286022 44 H 9.878185 8.704718 10.699660 9.622149 10.589360 45 H 1.085905 3.403536 2.131953 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157861 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323299 0.000000 34 H 10.012470 2.573920 1.777382 0.000000 35 H 8.201880 3.060710 4.261736 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523240 1.773749 37 H 8.933279 2.490629 4.906050 4.844866 1.770905 38 H 8.844301 4.030105 2.545931 3.488702 3.450562 39 H 10.542762 4.290549 4.498924 4.655664 3.447040 40 H 13.988727 4.534111 6.139671 4.712854 6.466364 41 H 13.013031 5.789952 6.570627 6.213114 5.494928 42 H 12.133747 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578959 5.160187 5.955493 44 H 11.640438 6.868878 4.780296 5.185987 7.113025 45 H 4.581576 6.831971 5.837651 6.879641 6.722815 46 H 4.597807 5.565693 4.765183 6.144758 3.667605 47 H 2.672106 8.948540 7.712242 9.010733 8.191812 48 H 2.672910 8.043443 6.955026 8.483794 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954052 4.796587 0.000000 39 H 3.081215 4.623947 2.399956 0.000000 40 H 4.984017 6.207750 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503025 4.298581 42 H 6.173220 6.984113 4.554733 5.285816 4.175739 43 H 6.857831 5.701226 6.556696 8.253486 9.349843 44 H 7.131562 8.289167 3.756420 4.580514 6.634642 45 H 8.023235 6.800247 7.375099 9.220796 11.163542 46 H 5.405850 4.700763 4.634033 6.056387 9.559683 47 H 9.731610 8.533188 8.814930 10.696015 13.291148 48 H 7.733391 6.992162 6.707749 8.142550 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419718 7.490146 0.000000 44 H 5.487891 4.162592 9.281936 0.000000 45 H 11.585919 9.171741 2.222612 10.194672 0.000000 46 H 8.502178 8.314992 4.795159 8.049599 4.295394 47 H 13.159664 11.215453 4.679585 11.567090 2.457524 48 H 10.561623 10.547250 6.336933 9.744511 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933553 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3778935980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3349 2788. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000993 -0.000004728 -0.000002152 2 9 -0.000000644 -0.000003266 -0.000002954 3 9 0.000000599 0.000002523 -0.000004221 4 8 0.000000450 0.000002144 0.000000617 5 7 -0.000000351 -0.000001631 0.000002984 6 7 -0.000000098 -0.000000363 -0.000001031 7 7 -0.000000018 0.000000359 0.000004531 8 7 -0.000000420 -0.000001638 0.000004939 9 7 0.000000630 0.000003274 0.000004702 10 6 0.000000063 0.000000145 -0.000000654 11 6 -0.000000040 -0.000000496 -0.000002819 12 6 -0.000000434 -0.000002009 0.000001174 13 6 0.000000192 0.000000759 -0.000001600 14 6 0.000000435 0.000001727 -0.000004458 15 6 -0.000000295 -0.000001590 -0.000002001 16 6 -0.000000194 -0.000000936 -0.000002741 17 6 0.000000649 0.000003134 -0.000001456 18 6 -0.000000362 -0.000001869 -0.000000418 19 6 -0.000000039 -0.000000410 -0.000003637 20 6 0.000000808 0.000003743 -0.000002285 21 6 -0.000000616 -0.000002772 0.000003275 22 6 -0.000000913 -0.000004283 -0.000000926 23 6 0.000000433 0.000001947 -0.000003388 24 6 -0.000000153 -0.000000807 0.000000752 25 6 0.000000018 0.000000256 0.000005578 26 6 -0.000000522 -0.000002224 0.000001275 27 6 0.000000287 0.000001698 0.000001142 28 6 -0.000000331 -0.000001212 0.000002434 29 6 0.000000504 0.000002762 0.000002094 30 6 0.000000246 0.000001314 0.000002826 31 6 0.000000560 0.000002424 0.000003774 32 1 -0.000000348 -0.000001886 -0.000003916 33 1 -0.000000474 -0.000002167 0.000002161 34 1 -0.000000787 -0.000003732 0.000000255 35 1 0.000000680 0.000003091 -0.000003380 36 1 0.000000581 0.000002497 -0.000005109 37 1 0.000000326 0.000001232 -0.000006060 38 1 0.000000452 0.000002267 0.000002203 39 1 0.000000957 0.000004494 -0.000000574 40 1 -0.000000323 -0.000001807 -0.000004467 41 1 0.000001199 0.000005580 -0.000002131 42 1 -0.000000947 -0.000004372 0.000002228 43 1 -0.000001190 -0.000005804 -0.000000511 44 1 0.000000242 0.000001581 0.000006991 45 1 -0.000000892 -0.000004172 0.000001018 46 1 0.000000602 0.000002817 0.000000641 47 1 -0.000000492 -0.000002304 0.000002837 48 1 0.000000963 0.000004710 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000015 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 Trust test= 0.00D+00 RLast= 9.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00256 0.00279 0.00485 0.00515 Eigenvalues --- 0.00695 0.00994 0.01316 0.01511 0.01558 Eigenvalues --- 0.01574 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02265 0.02277 0.02361 Eigenvalues --- 0.02388 0.02460 0.03126 0.03914 0.03952 Eigenvalues --- 0.04858 0.04952 0.05376 0.05523 0.05636 Eigenvalues --- 0.05685 0.05895 0.06319 0.06521 0.06585 Eigenvalues --- 0.07179 0.08334 0.08402 0.09409 0.12098 Eigenvalues --- 0.14551 0.15644 0.15830 0.15966 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16011 0.16013 Eigenvalues --- 0.16023 0.16087 0.16137 0.16444 0.17233 Eigenvalues --- 0.17828 0.19099 0.20097 0.21142 0.22020 Eigenvalues --- 0.22428 0.22902 0.23426 0.23859 0.24106 Eigenvalues --- 0.24302 0.24564 0.24745 0.24953 0.24975 Eigenvalues --- 0.25128 0.25810 0.26110 0.26869 0.26902 Eigenvalues --- 0.27786 0.28488 0.29768 0.31192 0.32196 Eigenvalues --- 0.32910 0.33379 0.33521 0.34151 0.34413 Eigenvalues --- 0.34449 0.34523 0.34577 0.34914 0.35366 Eigenvalues --- 0.35381 0.35406 0.35466 0.35499 0.35580 Eigenvalues --- 0.35676 0.35873 0.35991 0.36388 0.36605 Eigenvalues --- 0.37534 0.41326 0.41546 0.42069 0.42333 Eigenvalues --- 0.43044 0.43399 0.44993 0.45493 0.46045 Eigenvalues --- 0.46366 0.46741 0.47086 0.47370 0.47464 Eigenvalues --- 0.48009 0.49020 0.50351 0.50927 0.51238 Eigenvalues --- 0.52428 0.53038 0.54454 0.55455 0.59676 Eigenvalues --- 0.63312 0.63779 1.22440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.58393483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05704226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 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3.14139 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D108 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.500249D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474087 2.591840 2 9 0 -3.556554 -1.010148 1.735124 3 9 0 -6.955985 -0.992605 -1.492284 4 8 0 -0.810348 0.375869 -1.215155 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595320 -1.030813 0.201874 7 7 0 -2.016909 2.782175 -0.242906 8 7 0 -3.910031 3.419713 0.835975 9 7 0 8.776988 0.626066 -1.724460 10 6 0 -1.520687 -0.153896 -0.118120 11 6 0 -0.845423 -1.511496 0.243057 12 6 0 -1.408712 0.829656 1.069323 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756463 -2.418302 -0.979558 15 6 0 0.511060 -1.322071 0.856883 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902561 1.038562 19 6 0 -5.273684 -1.015078 0.143693 20 6 0 -4.773782 -0.386277 -2.145972 21 6 0 -3.370225 2.384589 1.459887 22 6 0 2.405882 -1.105396 2.371932 23 6 0 -5.667853 -0.797325 -1.168816 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050683 3.614681 -0.193373 26 6 0 5.137213 -0.466872 1.266040 27 6 0 4.110796 -0.365977 -0.916623 28 6 0 6.366094 -0.158247 0.710325 29 6 0 5.335814 -0.057065 -1.483572 30 6 0 6.476999 0.049793 -0.674105 31 6 0 7.740047 0.366488 -1.251186 32 1 0 -1.489987 -1.978026 0.997381 33 1 0 -0.365309 1.144771 1.163341 34 1 0 -1.726592 0.376679 2.009525 35 1 0 -0.106979 -1.970781 -1.733038 36 1 0 -1.745219 -2.573821 -1.418869 37 1 0 -0.345586 -3.392027 -0.703849 38 1 0 -1.052999 1.316759 -1.281913 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976943 -1.332627 0.903273 41 1 0 -5.118390 -0.226945 -3.160980 42 1 0 -3.747897 1.890708 2.344890 43 1 0 3.078124 -1.066765 3.217293 44 1 0 -3.176131 4.395598 -0.930134 45 1 0 5.071506 -0.627019 2.338059 46 1 0 3.224034 -0.448707 -1.535629 47 1 0 7.247605 -0.076660 1.337496 48 1 0 5.420536 0.103951 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733564 4.687494 0.000000 4 O 4.510698 4.262257 6.302252 0.000000 5 N 4.898789 3.404074 6.059635 2.986159 0.000000 6 N 2.573922 5.375229 8.717593 3.126333 4.925417 7 N 5.813822 4.545857 6.340692 2.862056 1.360678 8 N 6.981172 4.533992 5.845269 4.804181 2.197335 9 N 9.353789 12.913643 15.817725 9.604114 11.390687 10 C 3.773224 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504286 2.905408 6.376104 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987048 4.308479 16 C 5.197780 1.358591 3.591780 3.734803 3.306659 17 C 6.197942 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277983 9.964889 4.348367 5.711320 19 C 6.517213 2.341198 2.346713 4.868528 4.337786 20 C 7.357227 4.115065 2.357318 4.141993 4.593563 21 C 5.756459 3.410969 5.742684 4.212337 1.346830 22 C 1.711814 5.997102 10.128644 5.040384 5.786802 23 C 7.468172 3.596629 1.342404 4.997388 4.865638 24 C 3.978107 7.663872 11.126523 5.173579 6.745749 25 C 6.934610 5.036273 6.177834 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499232 7.784008 27 C 4.984017 8.138487 11.099445 4.985691 6.997425 28 C 6.068430 10.011737 13.528688 7.449434 8.867684 29 C 6.297452 9.504871 12.327352 6.167234 8.183339 30 C 6.767659 10.373044 13.498187 7.314676 9.055361 31 C 8.187461 11.765474 14.760712 8.550476 10.322596 32 H 2.794332 2.398282 6.086593 3.301219 4.048359 33 H 3.184368 3.892898 7.420089 2.538998 2.078728 34 H 3.145131 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985030 6.922692 2.503936 5.190613 36 H 4.849246 3.959001 5.445890 3.100993 5.126830 37 H 3.967074 4.683188 7.076456 3.830728 5.918900 38 H 5.103053 4.559034 6.342133 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935884 2.579583 2.610140 5.839555 5.010766 41 H 8.311070 5.198516 2.597602 4.765380 5.416958 42 H 5.621641 2.970420 5.773147 4.857763 2.131545 43 H 2.446015 6.798455 11.084627 6.070255 6.574978 44 H 7.890650 6.039073 6.605758 4.672943 3.129695 45 H 4.412252 8.657583 12.627973 6.944589 7.904881 46 H 4.920806 7.549133 10.194630 4.130237 6.439192 47 H 6.764689 10.851698 14.511670 8.464715 9.718577 48 H 7.126543 10.010973 12.470219 6.378744 8.587972 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617899 11.106396 13.240874 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326635 4.136750 11.872866 1.529565 14 C 2.975195 5.401512 6.879213 10.035424 2.540403 15 C 1.299802 4.944188 6.483132 8.876043 2.538357 16 C 5.544025 4.128962 4.244117 12.979154 2.567600 17 C 5.483449 3.639569 4.484905 12.248959 2.547305 18 C 1.377245 6.107105 7.885083 6.864623 4.422532 19 C 6.869267 5.017486 4.691074 14.269013 3.859426 20 C 6.818597 4.610976 4.911582 13.595069 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514940 22 C 2.317698 6.442954 7.920008 7.769774 4.745908 23 C 7.395064 5.196106 4.989241 14.525433 4.326309 24 C 2.450660 6.917625 8.860095 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295115 4.068012 26 C 3.741054 8.000917 9.856121 4.835863 6.807457 27 C 2.832078 6.921959 9.040836 4.838399 5.691764 28 C 4.876492 8.934733 10.881926 3.515073 7.930173 29 C 4.216659 7.978914 10.146621 3.516586 6.991812 30 C 5.076007 8.932990 11.023933 2.593316 8.019575 31 C 6.466955 10.101998 12.223041 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082475 2.717793 4.224640 9.601565 2.159531 34 H 4.035311 3.308193 3.924879 11.150338 2.202448 35 H 2.743218 5.334689 7.079579 9.255732 2.812045 36 H 4.020805 5.490301 6.759674 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837487 2.038652 4.131646 9.864155 1.932866 39 H 5.239732 3.574732 4.856562 11.537975 2.710731 40 H 7.610664 5.824705 5.182797 15.113568 4.721321 41 H 7.551747 5.214321 5.543816 13.995455 4.712516 42 H 6.455832 3.238475 2.154291 13.229954 3.899653 43 H 3.360469 7.262691 8.639067 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558559 4.908947 45 H 4.100026 8.278261 9.964954 5.639581 7.050792 46 H 2.451627 6.291042 8.454824 5.659161 4.960707 47 H 5.843661 9.823534 11.703375 3.494054 8.888628 48 H 4.848785 8.235666 10.466167 3.496467 7.360499 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442220 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799456 2.533356 3.409697 5.987521 5.400678 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675988 8.310769 6.601984 4.722294 27 C 5.217392 5.986526 7.111021 5.282632 4.125231 28 C 7.352251 7.845536 9.431809 7.661224 5.971380 29 C 6.580601 7.265823 8.389306 6.553267 5.509647 30 C 7.542989 8.113703 9.476142 7.649037 6.310179 31 C 8.914589 9.449819 10.781090 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731679 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902903 40 H 5.176907 5.056854 3.427819 5.654834 6.488177 41 H 5.612111 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810895 7.230939 7.034241 45 H 6.338879 6.762013 8.541414 6.941217 4.845064 46 H 4.566588 5.466472 6.299770 4.475810 3.721169 47 H 8.291782 8.707764 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672668 6.855188 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123583 2.426491 0.000000 21 C 3.395769 4.143440 6.899938 4.112573 4.759191 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554763 4.142137 7.401608 5.146845 4.773822 26 C 9.119106 9.113133 2.504181 10.485559 10.482182 27 C 8.176143 7.607575 2.480498 9.466470 8.969250 28 C 10.328531 10.123750 3.773090 11.685018 11.502489 29 C 9.503014 8.786755 3.757677 10.776234 10.136621 30 C 10.510861 9.986789 4.271324 11.827142 11.355027 31 C 11.859792 11.211328 5.695605 13.160988 12.568342 32 H 2.769712 3.844233 4.308319 3.996550 4.816394 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209187 35 H 4.559840 3.784312 4.074286 5.579455 4.945727 36 H 3.379038 2.952140 5.331982 4.161892 3.806078 37 H 4.573952 4.587232 4.289304 5.536638 5.542849 38 H 3.978197 2.870623 4.925267 5.028319 4.182243 39 H 3.351035 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303290 4.635473 7.130853 3.951821 5.138575 43 H 7.548257 8.268245 2.220575 8.899572 9.533106 44 H 5.435141 4.670954 8.140080 5.901546 5.186240 45 H 9.208203 9.472911 2.734155 10.582475 10.821007 46 H 7.440797 6.678574 2.669555 8.680558 8.021314 47 H 11.245390 11.140091 4.649581 12.613027 12.519751 48 H 9.870588 8.903086 4.627660 11.085671 10.214222 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723743 8.821394 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221768 8.219321 0.000000 26 C 8.974682 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791406 1.403538 8.225297 28 C 10.090776 4.397875 12.196534 2.425970 10.184662 29 C 9.508982 4.954635 11.033029 2.425551 9.245521 30 C 10.342776 5.214096 12.184407 2.807395 10.184118 31 C 11.612958 6.614132 13.458567 4.231687 11.318550 32 H 4.773010 4.222400 4.851910 5.680348 5.927229 33 H 3.264140 3.768746 6.109637 4.733857 3.892603 34 H 2.652420 4.405136 5.197467 5.996660 4.134082 35 H 6.309738 4.890208 5.711274 4.853405 6.498718 36 H 5.959339 5.810170 4.313412 6.357848 6.442332 37 H 6.870188 4.718017 5.939292 5.299416 7.528087 38 H 3.745300 5.584019 5.077304 5.662170 3.233590 39 H 4.630757 7.201549 3.375299 7.383621 4.210782 40 H 4.574111 8.513538 2.162322 10.004163 5.851622 41 H 5.588257 9.380802 2.143820 9.809151 5.276381 42 H 1.081566 6.844440 4.822643 8.335344 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432725 44 H 3.129542 8.504319 5.764729 8.832264 1.080919 45 H 9.005764 2.708422 11.298717 2.163366 9.506320 46 H 7.777206 4.045942 8.906275 2.146336 7.595053 47 H 10.900047 5.056742 13.176115 3.410039 11.046460 48 H 9.928954 5.899843 11.210769 3.409734 9.468676 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451657 2.452293 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734605 5.161795 6.871307 6.399481 7.168847 34 H 6.955298 6.571832 8.213747 7.890972 8.637571 35 H 6.225573 4.586018 7.152340 5.774819 6.967986 36 H 7.682176 6.278514 8.727076 7.515269 8.662730 37 H 6.519055 5.390880 7.583130 6.633871 7.641641 38 H 6.927635 5.443327 7.822249 6.537965 7.659993 39 H 8.748913 7.038406 9.653255 8.127756 9.384957 40 H 11.153725 10.296062 12.400280 11.631962 12.629326 41 H 11.172889 9.499176 12.119616 10.589284 11.862301 42 H 9.255662 8.802792 10.448101 10.048121 10.819048 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878183 8.704717 10.699657 9.622147 10.589358 45 H 1.085905 3.403536 2.131952 3.872928 3.392141 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157861 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323298 0.000000 34 H 10.012472 2.573918 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844299 4.030105 2.545931 3.488702 3.450562 39 H 10.542758 4.290550 4.498924 4.655664 3.447040 40 H 13.988727 4.534112 6.139672 4.712854 6.466362 41 H 13.013027 5.789954 6.570627 6.213113 5.494926 42 H 12.133749 4.677718 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578957 5.160188 5.955493 44 H 11.640436 6.868878 4.780296 5.185988 7.113025 45 H 4.581577 6.831971 5.837651 6.879643 6.722815 46 H 4.597807 5.565693 4.765185 6.144760 3.667605 47 H 2.672106 8.948540 7.712242 9.010735 8.191811 48 H 2.672910 8.043443 6.955028 8.483797 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954054 4.796588 0.000000 39 H 3.081217 4.623948 2.399956 0.000000 40 H 4.984014 6.207749 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503026 4.298581 42 H 6.173219 6.984112 4.554734 5.285816 4.175739 43 H 6.857831 5.701227 6.556693 8.253484 9.349845 44 H 7.131563 8.289167 3.756420 4.580514 6.634643 45 H 8.023234 6.800247 7.375095 9.220793 11.163544 46 H 5.405850 4.700763 4.634031 6.056383 9.559682 47 H 9.731610 8.533188 8.814927 10.696011 13.291149 48 H 7.733391 6.992163 6.707747 8.142546 11.996411 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419717 7.490147 0.000000 44 H 5.487892 4.162592 9.281933 0.000000 45 H 11.585917 9.171743 2.222611 10.194670 0.000000 46 H 8.502175 8.314993 4.795159 8.049598 4.295394 47 H 13.159662 11.215455 4.679585 11.567087 2.457524 48 H 10.561618 10.547251 6.336932 9.744509 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779304906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3177 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2261 2046. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 -0.000004732 -0.000002178 2 9 -0.000000636 -0.000003270 -0.000002916 3 9 0.000000628 0.000002521 -0.000004215 4 8 0.000000419 0.000002134 0.000000601 5 7 -0.000000338 -0.000001639 0.000002977 6 7 -0.000000224 -0.000000429 -0.000000962 7 7 0.000000043 0.000000330 0.000004507 8 7 -0.000000401 -0.000001613 0.000004910 9 7 0.000000697 0.000003292 0.000004676 10 6 0.000000066 0.000000130 -0.000000622 11 6 -0.000000018 -0.000000503 -0.000002803 12 6 -0.000000423 -0.000002000 0.000001177 13 6 0.000000243 0.000000790 -0.000001589 14 6 0.000000420 0.000001726 -0.000004436 15 6 -0.000000233 -0.000001541 -0.000002092 16 6 -0.000000229 -0.000000943 -0.000002776 17 6 0.000000646 0.000003126 -0.000001466 18 6 -0.000000401 -0.000001848 -0.000000452 19 6 -0.000000059 -0.000000408 -0.000003673 20 6 0.000000751 0.000003729 -0.000002270 21 6 -0.000000627 -0.000002739 0.000003245 22 6 -0.000000829 -0.000004288 -0.000000833 23 6 0.000000454 0.000001960 -0.000003361 24 6 -0.000000068 -0.000000799 0.000000865 25 6 -0.000000060 0.000000237 0.000005663 26 6 -0.000000357 -0.000002192 0.000001243 27 6 0.000000281 0.000001700 0.000001100 28 6 -0.000000377 -0.000001202 0.000002290 29 6 0.000000717 0.000002798 0.000002135 30 6 0.000000416 0.000001342 0.000002869 31 6 0.000000152 0.000002321 0.000003943 32 1 -0.000000353 -0.000001880 -0.000003949 33 1 -0.000000505 -0.000002155 0.000002160 34 1 -0.000000790 -0.000003714 0.000000250 35 1 0.000000683 0.000003093 -0.000003389 36 1 0.000000579 0.000002489 -0.000005116 37 1 0.000000324 0.000001236 -0.000006069 38 1 0.000000442 0.000002261 0.000002209 39 1 0.000000969 0.000004498 -0.000000592 40 1 -0.000000310 -0.000001803 -0.000004473 41 1 0.000001210 0.000005583 -0.000002131 42 1 -0.000000950 -0.000004385 0.000002239 43 1 -0.000001206 -0.000005812 -0.000000529 44 1 0.000000252 0.000001571 0.000006986 45 1 -0.000000902 -0.000004169 0.000000973 46 1 0.000000553 0.000002812 0.000000608 47 1 -0.000000584 -0.000002316 0.000002796 48 1 0.000000935 0.000004704 0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006986 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000030 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 53 Trust test= 0.00D+00 RLast= 5.25D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00256 0.00278 0.00486 0.00515 Eigenvalues --- 0.00695 0.00994 0.01315 0.01511 0.01558 Eigenvalues --- 0.01575 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02266 0.02277 0.02359 Eigenvalues --- 0.02389 0.02460 0.03126 0.03914 0.03951 Eigenvalues --- 0.04861 0.04953 0.05376 0.05523 0.05636 Eigenvalues --- 0.05685 0.05895 0.06318 0.06522 0.06586 Eigenvalues --- 0.07183 0.08336 0.08402 0.09410 0.12100 Eigenvalues --- 0.14550 0.15642 0.15831 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16014 Eigenvalues --- 0.16023 0.16088 0.16135 0.16445 0.17232 Eigenvalues --- 0.17837 0.19095 0.20113 0.21138 0.22022 Eigenvalues --- 0.22427 0.22903 0.23425 0.23862 0.24112 Eigenvalues --- 0.24304 0.24566 0.24741 0.24943 0.24972 Eigenvalues --- 0.25130 0.25803 0.26111 0.26874 0.26899 Eigenvalues --- 0.27785 0.28486 0.29769 0.31197 0.32196 Eigenvalues --- 0.32918 0.33398 0.33519 0.34149 0.34415 Eigenvalues --- 0.34449 0.34523 0.34575 0.34916 0.35367 Eigenvalues --- 0.35381 0.35407 0.35463 0.35498 0.35581 Eigenvalues --- 0.35677 0.35875 0.35993 0.36385 0.36601 Eigenvalues --- 0.37537 0.41326 0.41538 0.42050 0.42335 Eigenvalues --- 0.43041 0.43408 0.44985 0.45503 0.46037 Eigenvalues --- 0.46385 0.46739 0.47079 0.47382 0.47471 Eigenvalues --- 0.48016 0.49028 0.50345 0.50924 0.51240 Eigenvalues --- 0.52421 0.53039 0.54458 0.55440 0.59661 Eigenvalues --- 0.63322 0.63825 1.22435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.25236120D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06261964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 -0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 -0.00000 0.00000 0.00000 0.00000 1.86579 A3 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 -0.00000 0.00000 0.00000 0.00000 1.86422 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 -0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A32 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 -0.00000 -0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 0.00000 0.00000 0.00000 0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A40 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A41 2.16079 0.00000 0.00000 0.00000 0.00000 2.16079 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 -0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A47 2.20277 -0.00000 0.00000 -0.00000 -0.00000 2.20277 A48 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A53 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A54 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 -0.00000 0.00000 -0.00000 -0.00000 2.21476 A57 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A59 2.24940 0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A61 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A64 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 -0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 A72 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A74 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A77 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A78 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A79 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A82 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D2 -3.12624 -0.00000 0.00000 -0.00000 -0.00000 -3.12624 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D4 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 -0.00000 0.00000 -0.00000 -0.00000 -2.86516 D6 -0.79004 0.00000 0.00000 0.00000 0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 -0.00000 0.00000 0.00000 0.00000 3.00412 D9 0.01704 -0.00000 0.00000 -0.00000 -0.00000 0.01704 D10 -1.03544 0.00000 0.00000 0.00000 0.00000 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0.00233 D103 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.445164D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474088 2.591840 2 9 0 -3.556554 -1.010146 1.735125 3 9 0 -6.955985 -0.992605 -1.492282 4 8 0 -0.810348 0.375868 -1.215156 5 7 0 -2.234205 1.998536 0.848026 6 7 0 1.595319 -1.030814 0.201874 7 7 0 -2.016908 2.782174 -0.242909 8 7 0 -3.910030 3.419714 0.835972 9 7 0 8.776988 0.626069 -1.724459 10 6 0 -1.520686 -0.153896 -0.118120 11 6 0 -0.845423 -1.511497 0.243058 12 6 0 -1.408712 0.829657 1.069322 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756463 -2.418303 -0.979557 15 6 0 0.511060 -1.322071 0.856883 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188198 -1.787161 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273684 -1.015077 0.143694 20 6 0 -4.773783 -0.386278 -2.145971 21 6 0 -3.370224 2.384590 1.459886 22 6 0 2.405882 -1.105398 2.371932 23 6 0 -5.667853 -0.797325 -1.168815 24 6 0 3.989000 -0.576470 0.465687 25 6 0 -3.050682 3.614681 -0.193376 26 6 0 5.137214 -0.466877 1.266039 27 6 0 4.110795 -0.365973 -0.916622 28 6 0 6.366094 -0.158251 0.710324 29 6 0 5.335813 -0.057059 -1.483571 30 6 0 6.476999 0.049795 -0.674105 31 6 0 7.740047 0.366490 -1.251185 32 1 0 -1.489987 -1.978026 0.997381 33 1 0 -0.365309 1.144772 1.163339 34 1 0 -1.726592 0.376680 2.009524 35 1 0 -0.106980 -1.970782 -1.733037 36 1 0 -1.745219 -2.573822 -1.418868 37 1 0 -0.345587 -3.392028 -0.703848 38 1 0 -1.052999 1.316757 -1.281915 39 1 0 -2.721945 0.128304 -2.531708 40 1 0 -5.976943 -1.332625 0.903274 41 1 0 -5.118390 -0.226947 -3.160980 42 1 0 -3.747896 1.890710 2.344889 43 1 0 3.078125 -1.066767 3.217293 44 1 0 -3.176130 4.395597 -0.930137 45 1 0 5.071508 -0.627027 2.338058 46 1 0 3.224032 -0.448699 -1.535628 47 1 0 7.247606 -0.076667 1.337495 48 1 0 5.420535 0.103960 -2.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414185 0.000000 3 F 8.733564 4.687493 0.000000 4 O 4.510699 4.262257 6.302251 0.000000 5 N 4.898791 3.404074 6.059635 2.986159 0.000000 6 N 2.573922 5.375229 8.717593 3.126334 4.925417 7 N 5.813824 4.545857 6.340691 2.862056 1.360678 8 N 6.981174 4.533992 5.845269 4.804181 2.197335 9 N 9.353788 12.913642 15.817725 9.604113 11.390685 10 C 3.773225 2.883130 5.668706 1.410219 2.464856 11 C 2.838950 3.134939 6.373352 2.385322 3.822961 12 C 3.504288 2.905408 6.376103 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197780 1.358591 3.591780 3.734803 3.306659 17 C 6.197943 3.618646 3.614282 2.754134 3.631991 18 C 2.544736 6.277983 9.964889 4.348367 5.711320 19 C 6.517213 2.341198 2.346713 4.868528 4.337785 20 C 7.357227 4.115065 2.357318 4.141992 4.593563 21 C 5.756461 3.410969 5.742684 4.212337 1.346830 22 C 1.711814 5.997102 10.128644 5.040385 5.786804 23 C 7.468172 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126523 5.173579 6.745749 25 C 6.934612 5.036273 6.177833 4.068543 2.088798 26 C 4.693682 8.723347 12.414918 6.499233 7.784010 27 C 4.984017 8.138486 11.099445 4.985689 6.997421 28 C 6.068430 10.011737 13.528688 7.449434 8.867685 29 C 6.297452 9.504871 12.327352 6.167233 8.183336 30 C 6.767659 10.373044 13.498187 7.314676 9.055360 31 C 8.187460 11.765473 14.760712 8.550475 10.322594 32 H 2.794332 2.398282 6.086593 3.301219 4.048360 33 H 3.184370 3.892898 7.420089 2.538999 2.078728 34 H 3.145132 2.312432 6.440818 3.352323 2.058437 35 H 4.436618 4.985030 6.922692 2.503935 5.190613 36 H 4.849246 3.959001 5.445890 3.100992 5.126830 37 H 3.967073 4.683189 7.076456 3.830728 5.918900 38 H 5.103055 4.559034 6.342133 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334266 3.893361 40 H 6.935884 2.579583 2.610140 5.839554 5.010766 41 H 8.311070 5.198516 2.597602 4.765380 5.416958 42 H 5.621642 2.970420 5.773147 4.857763 2.131545 43 H 2.446015 6.798455 11.084627 6.070257 6.574979 44 H 7.890652 6.039073 6.605757 4.672942 3.129695 45 H 4.412252 8.657584 12.627974 6.944591 7.904885 46 H 4.920806 7.549132 10.194629 4.130234 6.439186 47 H 6.764689 10.851698 14.511670 8.464717 9.718579 48 H 7.126543 10.010972 12.470219 6.378741 8.587966 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106393 13.240871 0.000000 10 C 3.252825 2.980322 4.403401 10.451352 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677255 3.326635 4.136750 11.872866 1.529565 14 C 2.975195 5.401512 6.879213 10.035425 2.540403 15 C 1.299802 4.944188 6.483132 8.876042 2.538357 16 C 5.544025 4.128962 4.244117 12.979153 2.567600 17 C 5.483449 3.639569 4.484905 12.248959 2.547305 18 C 1.377245 6.107105 7.885083 6.864623 4.422533 19 C 6.869267 5.017486 4.691074 14.269012 3.859426 20 C 6.818597 4.610976 4.911582 13.595069 3.840419 21 C 6.156639 2.211119 1.323684 12.680189 3.514941 22 C 2.317698 6.442956 7.920009 7.769773 4.745909 23 C 7.395064 5.196106 4.989241 14.525433 4.326309 24 C 2.450660 6.917625 8.860095 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295112 4.068012 26 C 3.741054 8.000920 9.856123 4.835862 6.807458 27 C 2.832078 6.921955 9.040832 4.838398 5.691763 28 C 4.876492 8.934734 10.881927 3.515072 7.930173 29 C 4.216659 7.978909 10.146617 3.516586 6.991811 30 C 5.076007 8.932988 11.023931 2.593315 8.019575 31 C 6.466955 10.101996 12.223039 1.169024 9.344293 32 H 3.324027 4.947269 5.917623 10.936201 2.138396 33 H 3.082475 2.717793 4.224639 9.601563 2.159531 34 H 4.035311 3.308192 3.924879 11.150337 2.202449 35 H 2.743218 5.334688 7.079579 9.255733 2.812045 36 H 4.020806 5.490300 6.759674 11.002251 2.756520 37 H 3.187912 6.412999 7.840671 10.020385 3.494200 38 H 3.837487 2.038652 4.131646 9.864154 1.932866 39 H 5.239732 3.574731 4.856562 11.537975 2.710731 40 H 7.610664 5.824704 5.182797 15.113567 4.721321 41 H 7.551747 5.214321 5.543816 13.995455 4.712516 42 H 6.455832 3.238475 2.154291 13.229951 3.899653 43 H 3.360469 7.262693 8.639068 7.730694 5.753901 44 H 7.313968 2.102193 2.147114 12.558556 4.908947 45 H 4.100025 8.278265 9.964958 5.639581 7.050793 46 H 2.451627 6.291035 8.454818 5.659161 4.960705 47 H 5.843661 9.823536 11.703377 3.494053 8.888629 48 H 4.848786 8.235659 10.466160 3.496467 7.360497 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500904 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498230 17 C 3.553762 3.652511 1.396520 3.585009 4.891298 18 C 3.666675 4.442220 5.891750 4.265150 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799457 2.533356 3.409697 5.987521 5.400678 22 C 3.907430 4.471281 6.143835 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158707 6.675989 8.310770 6.601984 4.722294 27 C 5.217392 5.986523 7.111020 5.282634 4.125231 28 C 7.352251 7.845536 9.431810 7.661224 5.971380 29 C 6.580601 7.265820 8.389305 6.553268 5.509648 30 C 7.542989 8.113701 9.476142 7.649038 6.310179 31 C 8.914588 9.449817 10.781090 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896651 2.129581 3.571764 4.902903 40 H 5.176908 5.056854 3.427819 5.654835 6.488177 41 H 5.612111 5.724821 3.426226 5.346686 7.002373 42 H 4.941362 2.867872 3.712627 6.210331 5.538487 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457735 4.453935 4.810894 7.230938 7.034241 45 H 6.338879 6.762016 8.541415 6.941216 4.845064 46 H 4.566588 5.466468 6.299768 4.475812 3.721169 47 H 8.291782 8.707765 10.400052 8.655467 6.867537 48 H 7.049205 7.764554 8.672667 6.855191 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756713 1.390827 8.123583 2.426491 0.000000 21 C 3.395769 4.143441 6.899938 4.112573 4.759191 22 C 6.636804 7.236629 1.376632 7.996807 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554763 4.142137 7.401608 5.146845 4.773822 26 C 9.119106 9.113134 2.504181 10.485560 10.482183 27 C 8.176143 7.607574 2.480498 9.466470 8.969249 28 C 10.328531 10.123750 3.773090 11.685018 11.502490 29 C 9.503013 8.786754 3.757677 10.776233 10.136621 30 C 10.510861 9.986789 4.271323 11.827142 11.355027 31 C 11.859792 11.211327 5.695604 13.160987 12.568342 32 H 2.769712 3.844233 4.308319 3.996550 4.816393 33 H 4.133913 4.468222 3.673098 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209186 35 H 4.559840 3.784312 4.074286 5.579455 4.945727 36 H 3.379039 2.952140 5.331982 4.161893 3.806078 37 H 4.573953 4.587232 4.289304 5.536638 5.542849 38 H 3.978197 2.870623 4.925267 5.028319 4.182243 39 H 3.351036 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303290 4.635474 7.130853 3.951821 5.138575 43 H 7.548258 8.268246 2.220575 8.899572 9.533106 44 H 5.435141 4.670954 8.140080 5.901546 5.186240 45 H 9.208204 9.472912 2.734155 10.582476 10.821008 46 H 7.440795 6.678572 2.669555 8.680558 8.021313 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870587 8.903085 4.627660 11.085670 10.214221 21 22 23 24 25 21 C 0.000000 22 C 6.809937 0.000000 23 C 4.723743 8.821394 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221768 8.219321 0.000000 26 C 8.974683 3.015109 11.080937 1.403912 9.264483 27 C 8.317393 3.777309 9.791406 1.403538 8.225293 28 C 10.090777 4.397875 12.196535 2.425970 10.184663 29 C 9.508978 4.954635 11.033029 2.425551 9.245516 30 C 10.342774 5.214096 12.184407 2.807395 10.184116 31 C 11.612956 6.614132 13.458567 4.231686 11.318548 32 H 4.773010 4.222400 4.851910 5.680349 5.927229 33 H 3.264140 3.768747 6.109637 4.733857 3.892603 34 H 2.652420 4.405137 5.197467 5.996660 4.134082 35 H 6.309738 4.890208 5.711275 4.853406 6.498718 36 H 5.959339 5.810170 4.313413 6.357848 6.442331 37 H 6.870189 4.718016 5.939293 5.299417 7.528086 38 H 3.745300 5.584021 5.077304 5.662171 3.233590 39 H 4.630757 7.201549 3.375299 7.383622 4.210782 40 H 4.574110 8.513538 2.162322 10.004163 5.851622 41 H 5.588257 9.380803 2.143820 9.809151 5.276381 42 H 1.081566 6.844441 4.822643 8.335343 3.146581 43 H 7.522071 1.080758 9.787883 2.939629 8.432727 44 H 3.129542 8.504321 5.764728 8.832264 1.080919 45 H 9.005768 2.708421 11.298718 2.163366 9.506325 46 H 7.777200 4.045942 8.906274 2.146337 7.595047 47 H 10.900049 5.056741 13.176115 3.410038 11.046463 48 H 9.928948 5.899843 11.210768 3.409734 9.468669 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715596 3.717513 2.451656 2.452292 1.424292 32 H 6.802612 6.134401 8.069200 7.512442 8.389206 33 H 5.734606 5.161791 6.871308 6.399478 7.168845 34 H 6.955299 6.571830 8.213747 7.890970 8.637570 35 H 6.225573 4.586019 7.152340 5.774821 6.967987 36 H 7.682176 6.278515 8.727075 7.515271 8.662731 37 H 6.519054 5.390883 7.583130 6.633874 7.641642 38 H 6.927637 5.443325 7.822251 6.537963 7.659993 39 H 8.748914 7.038405 9.653255 8.127756 9.384957 40 H 11.153725 10.296062 12.400280 11.631962 12.629326 41 H 11.172890 9.499175 12.119616 10.589283 11.862301 42 H 9.255663 8.802789 10.448102 10.048118 10.819046 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878185 8.704712 10.699659 9.622142 10.589356 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407895 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493081 3.323298 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201881 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933281 2.490629 4.906050 4.844866 1.770905 38 H 8.844298 4.030105 2.545931 3.488702 3.450562 39 H 10.542758 4.290550 4.498924 4.655664 3.447039 40 H 13.988727 4.534112 6.139671 4.712854 6.466363 41 H 13.013027 5.789953 6.570627 6.213113 5.494926 42 H 12.133747 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578959 5.160189 5.955493 44 H 11.640434 6.868878 4.780296 5.185987 7.113025 45 H 4.581576 6.831970 5.837654 6.879645 6.722814 46 H 4.597807 5.565694 4.765180 6.144757 3.667608 47 H 2.672106 8.948540 7.712244 9.010736 8.191811 48 H 2.672910 8.043444 6.955023 8.483793 5.960766 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081216 4.623947 2.399955 0.000000 40 H 4.984015 6.207749 6.003291 4.952618 0.000000 41 H 4.463301 6.231764 4.737227 2.503026 4.298581 42 H 6.173220 6.984112 4.554734 5.285816 4.175739 43 H 6.857831 5.701226 6.556694 8.253485 9.349845 44 H 7.131562 8.289167 3.756420 4.580514 6.634642 45 H 8.023233 6.800245 7.375099 9.220794 11.163544 46 H 5.405852 4.700768 4.634027 6.056381 9.559681 47 H 9.731609 8.533186 8.814929 10.696012 13.291149 48 H 7.733394 6.992167 6.707743 8.142544 11.996410 41 42 43 44 45 41 H 0.000000 42 H 6.056181 0.000000 43 H 10.419718 7.490148 0.000000 44 H 5.487891 4.162592 9.281935 0.000000 45 H 11.585918 9.171746 2.222611 10.194675 0.000000 46 H 8.502173 8.314988 4.795159 8.049591 4.295394 47 H 13.159662 11.215456 4.679584 11.567090 2.457524 48 H 10.561617 10.547246 6.336932 9.744502 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779528011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1624 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3050 372. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000000980 -0.000004732 -0.000002134 2 9 -0.000000641 -0.000003265 -0.000002947 3 9 0.000000582 0.000002516 -0.000004221 4 8 0.000000458 0.000002145 0.000000602 5 7 -0.000000359 -0.000001613 0.000002969 6 7 -0.000000069 -0.000000358 -0.000001026 7 7 0.000000024 0.000000346 0.000004520 8 7 -0.000000402 -0.000001631 0.000004923 9 7 0.000000607 0.000003270 0.000004708 10 6 0.000000028 0.000000142 -0.000000642 11 6 -0.000000071 -0.000000492 -0.000002823 12 6 -0.000000442 -0.000002020 0.000001196 13 6 0.000000191 0.000000768 -0.000001608 14 6 0.000000410 0.000001717 -0.000004449 15 6 -0.000000278 -0.000001582 -0.000002017 16 6 -0.000000183 -0.000000937 -0.000002764 17 6 0.000000664 0.000003127 -0.000001442 18 6 -0.000000383 -0.000001881 -0.000000412 19 6 -0.000000045 -0.000000413 -0.000003631 20 6 0.000000813 0.000003748 -0.000002289 21 6 -0.000000618 -0.000002772 0.000003272 22 6 -0.000000882 -0.000004277 -0.000000886 23 6 0.000000443 0.000001952 -0.000003374 24 6 -0.000000177 -0.000000804 0.000000744 25 6 -0.000000033 0.000000246 0.000005625 26 6 -0.000000527 -0.000002235 0.000001325 27 6 0.000000284 0.000001697 0.000001156 28 6 -0.000000320 -0.000001218 0.000002493 29 6 0.000000450 0.000002759 0.000002058 30 6 0.000000207 0.000001306 0.000002831 31 6 0.000000691 0.000002454 0.000003715 32 1 -0.000000349 -0.000001876 -0.000003932 33 1 -0.000000473 -0.000002158 0.000002161 34 1 -0.000000779 -0.000003724 0.000000245 35 1 0.000000694 0.000003100 -0.000003398 36 1 0.000000585 0.000002495 -0.000005107 37 1 0.000000331 0.000001225 -0.000006059 38 1 0.000000445 0.000002262 0.000002213 39 1 0.000000948 0.000004490 -0.000000578 40 1 -0.000000325 -0.000001808 -0.000004464 41 1 0.000001200 0.000005583 -0.000002142 42 1 -0.000000944 -0.000004376 0.000002228 43 1 -0.000001224 -0.000005808 -0.000000545 44 1 0.000000251 0.000001577 0.000006984 45 1 -0.000000885 -0.000004169 0.000001009 46 1 0.000000590 0.000002813 0.000000628 47 1 -0.000000477 -0.000002302 0.000002848 48 1 0.000000970 0.000004711 0.000002437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006984 RMS 0.000002407 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 0.000000022 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 Trust test= 0.00D+00 RLast= 7.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00256 0.00279 0.00485 0.00515 Eigenvalues --- 0.00695 0.00994 0.01316 0.01511 0.01557 Eigenvalues --- 0.01574 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02265 0.02277 0.02359 Eigenvalues --- 0.02389 0.02460 0.03126 0.03914 0.03952 Eigenvalues --- 0.04858 0.04954 0.05375 0.05522 0.05636 Eigenvalues --- 0.05685 0.05894 0.06318 0.06522 0.06587 Eigenvalues --- 0.07180 0.08332 0.08403 0.09408 0.12100 Eigenvalues --- 0.14549 0.15638 0.15831 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16014 Eigenvalues --- 0.16023 0.16089 0.16135 0.16445 0.17232 Eigenvalues --- 0.17836 0.19092 0.20098 0.21134 0.22023 Eigenvalues --- 0.22427 0.22904 0.23426 0.23859 0.24113 Eigenvalues --- 0.24304 0.24567 0.24737 0.24939 0.24972 Eigenvalues --- 0.25132 0.25819 0.26114 0.26872 0.26902 Eigenvalues --- 0.27787 0.28487 0.29769 0.31200 0.32190 Eigenvalues --- 0.32928 0.33396 0.33514 0.34146 0.34415 Eigenvalues --- 0.34448 0.34523 0.34575 0.34916 0.35367 Eigenvalues --- 0.35381 0.35407 0.35464 0.35494 0.35578 Eigenvalues --- 0.35675 0.35876 0.35992 0.36378 0.36601 Eigenvalues --- 0.37539 0.41319 0.41534 0.42104 0.42322 Eigenvalues --- 0.43044 0.43430 0.44977 0.45516 0.46045 Eigenvalues --- 0.46360 0.46740 0.47075 0.47382 0.47465 Eigenvalues --- 0.48011 0.49039 0.50347 0.50946 0.51243 Eigenvalues --- 0.52407 0.53041 0.54461 0.55439 0.59658 Eigenvalues --- 0.63315 0.63838 1.22435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.82371969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05834451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 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2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.981637D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474087 2.591840 2 9 0 -3.556554 -1.010147 1.735124 3 9 0 -6.955985 -0.992604 -1.492283 4 8 0 -0.810348 0.375869 -1.215155 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595320 -1.030814 0.201874 7 7 0 -2.016908 2.782175 -0.242907 8 7 0 -3.910031 3.419713 0.835974 9 7 0 8.776989 0.626066 -1.724459 10 6 0 -1.520686 -0.153896 -0.118120 11 6 0 -0.845423 -1.511496 0.243057 12 6 0 -1.408712 0.829656 1.069323 13 6 0 -2.986975 -0.390777 -0.483434 14 6 0 -0.756463 -2.418302 -0.979558 15 6 0 0.511061 -1.322071 0.856882 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015078 0.143693 20 6 0 -4.773783 -0.386277 -2.145972 21 6 0 -3.370225 2.384589 1.459887 22 6 0 2.405882 -1.105396 2.371932 23 6 0 -5.667853 -0.797324 -1.168815 24 6 0 3.989001 -0.576470 0.465686 25 6 0 -3.050683 3.614681 -0.193374 26 6 0 5.137213 -0.466873 1.266040 27 6 0 4.110796 -0.365977 -0.916623 28 6 0 6.366093 -0.158248 0.710325 29 6 0 5.335814 -0.057064 -1.483572 30 6 0 6.476999 0.049793 -0.674105 31 6 0 7.740048 0.366488 -1.251185 32 1 0 -1.489986 -1.978026 0.997381 33 1 0 -0.365309 1.144772 1.163340 34 1 0 -1.726592 0.376679 2.009525 35 1 0 -0.106980 -1.970781 -1.733038 36 1 0 -1.745219 -2.573822 -1.418869 37 1 0 -0.345586 -3.392027 -0.703849 38 1 0 -1.052999 1.316758 -1.281913 39 1 0 -2.721945 0.128306 -2.531708 40 1 0 -5.976943 -1.332626 0.903273 41 1 0 -5.118390 -0.226945 -3.160980 42 1 0 -3.747897 1.890708 2.344890 43 1 0 3.078124 -1.066766 3.217292 44 1 0 -3.176131 4.395598 -0.930135 45 1 0 5.071506 -0.627019 2.338059 46 1 0 3.224034 -0.448707 -1.535629 47 1 0 7.247605 -0.076661 1.337496 48 1 0 5.420536 0.103952 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414184 0.000000 3 F 8.733564 4.687493 0.000000 4 O 4.510698 4.262257 6.302251 0.000000 5 N 4.898789 3.404074 6.059635 2.986159 0.000000 6 N 2.573922 5.375229 8.717593 3.126334 4.925417 7 N 5.813822 4.545857 6.340692 2.862056 1.360678 8 N 6.981173 4.533991 5.845268 4.804181 2.197335 9 N 9.353789 12.913643 15.817726 9.604114 11.390687 10 C 3.773224 2.883130 5.668706 1.410219 2.464856 11 C 2.838949 3.134939 6.373352 2.385322 3.822961 12 C 3.504286 2.905408 6.376103 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987048 4.308479 16 C 5.197780 1.358592 3.591780 3.734803 3.306659 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277983 9.964889 4.348367 5.711320 19 C 6.517213 2.341198 2.346713 4.868528 4.337785 20 C 7.357227 4.115065 2.357318 4.141993 4.593563 21 C 5.756459 3.410969 5.742683 4.212337 1.346830 22 C 1.711814 5.997102 10.128644 5.040384 5.786803 23 C 7.468172 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126523 5.173579 6.745749 25 C 6.934610 5.036273 6.177833 4.068543 2.088798 26 C 4.693682 8.723346 12.414917 6.499232 7.784008 27 C 4.984017 8.138487 11.099445 4.985691 6.997425 28 C 6.068430 10.011737 13.528688 7.449434 8.867684 29 C 6.297452 9.504871 12.327353 6.167235 8.183339 30 C 6.767659 10.373044 13.498188 7.314676 9.055361 31 C 8.187460 11.765474 14.760712 8.550476 10.322596 32 H 2.794332 2.398282 6.086594 3.301219 4.048359 33 H 3.184369 3.892898 7.420089 2.538998 2.078728 34 H 3.145131 2.312432 6.440818 3.352322 2.058437 35 H 4.436618 4.985030 6.922692 2.503936 5.190613 36 H 4.849246 3.959000 5.445890 3.100993 5.126830 37 H 3.967074 4.683188 7.076456 3.830728 5.918900 38 H 5.103054 4.559034 6.342133 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935884 2.579583 2.610140 5.839555 5.010766 41 H 8.311070 5.198516 2.597602 4.765380 5.416958 42 H 5.621641 2.970419 5.773146 4.857762 2.131545 43 H 2.446015 6.798455 11.084627 6.070256 6.574978 44 H 7.890650 6.039073 6.605757 4.672942 3.129695 45 H 4.412252 8.657583 12.627973 6.944589 7.904881 46 H 4.920806 7.549133 10.194630 4.130237 6.439192 47 H 6.764689 10.851698 14.511670 8.464715 9.718577 48 H 7.126543 10.010973 12.470220 6.378744 8.587972 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617899 11.106395 13.240874 0.000000 10 C 3.252825 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563861 1.545941 13 C 4.677256 3.326635 4.136750 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035425 2.540403 15 C 1.299802 4.944188 6.483132 8.876043 2.538357 16 C 5.544025 4.128962 4.244116 12.979154 2.567600 17 C 5.483449 3.639569 4.484904 12.248960 2.547305 18 C 1.377245 6.107105 7.885083 6.864623 4.422532 19 C 6.869268 5.017486 4.691073 14.269013 3.859426 20 C 6.818597 4.610976 4.911580 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514940 22 C 2.317698 6.442954 7.920008 7.769774 4.745908 23 C 7.395064 5.196106 4.989240 14.525434 4.326309 24 C 2.450660 6.917625 8.860095 5.400709 5.556622 25 C 6.581958 1.328235 1.355009 12.295115 4.068012 26 C 3.741054 8.000918 9.856121 4.835863 6.807457 27 C 2.832078 6.921959 9.040835 4.838399 5.691764 28 C 4.876492 8.934733 10.881926 3.515073 7.930173 29 C 4.216659 7.978913 10.146621 3.516586 6.991812 30 C 5.076007 8.932990 11.023933 2.593316 8.019575 31 C 6.466956 10.101998 12.223041 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138396 33 H 3.082475 2.717793 4.224640 9.601565 2.159531 34 H 4.035311 3.308192 3.924879 11.150338 2.202448 35 H 2.743218 5.334689 7.079579 9.255733 2.812045 36 H 4.020806 5.490300 6.759673 11.002251 2.756520 37 H 3.187911 6.412999 7.840671 10.020384 3.494200 38 H 3.837487 2.038652 4.131646 9.864155 1.932866 39 H 5.239733 3.574732 4.856561 11.537976 2.710731 40 H 7.610664 5.824704 5.182796 15.113568 4.721321 41 H 7.551747 5.214321 5.543815 13.995455 4.712516 42 H 6.455832 3.238475 2.154291 13.229954 3.899652 43 H 3.360469 7.262691 8.639067 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558559 4.908947 45 H 4.100026 8.278261 9.964954 5.639581 7.050792 46 H 2.451627 6.291041 8.454824 5.659161 4.960707 47 H 5.843661 9.823534 11.703375 3.494054 8.888628 48 H 4.848786 8.235665 10.466167 3.496467 7.360499 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500903 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841997 4.498230 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533356 3.409696 5.987521 5.400678 22 C 3.907430 4.471280 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578411 25 C 5.597440 3.470855 4.016451 6.502185 6.177424 26 C 6.158707 6.675988 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111021 5.282633 4.125231 28 C 7.352251 7.845536 9.431809 7.661224 5.971380 29 C 6.580601 7.265822 8.389306 6.553267 5.509647 30 C 7.542989 8.113702 9.476142 7.649037 6.310179 31 C 8.914589 9.449819 10.781090 8.945364 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896963 4.205673 3.036680 35 H 2.158979 4.170153 3.514584 1.090796 2.740527 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896651 2.129581 3.571764 4.902903 40 H 5.176908 5.056854 3.427819 5.654834 6.488177 41 H 5.612111 5.724821 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538486 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810894 7.230938 7.034241 45 H 6.338879 6.762013 8.541414 6.941217 4.845064 46 H 4.566588 5.466472 6.299770 4.475810 3.721169 47 H 8.291782 8.707763 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672668 6.855189 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395769 4.143440 6.899938 4.112572 4.759190 22 C 6.636804 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554763 4.142137 7.401608 5.146844 4.773822 26 C 9.119106 9.113133 2.504181 10.485559 10.482183 27 C 8.176144 7.607575 2.480498 9.466470 8.969250 28 C 10.328531 10.123750 3.773090 11.685018 11.502490 29 C 9.503014 8.786755 3.757677 10.776234 10.136622 30 C 10.510861 9.986789 4.271324 11.827142 11.355027 31 C 11.859793 11.211328 5.695605 13.160988 12.568343 32 H 2.769712 3.844233 4.308319 3.996550 4.816394 33 H 4.133913 4.468222 3.673098 5.458642 5.721040 34 H 2.955270 4.205455 4.691760 4.242661 5.209186 35 H 4.559840 3.784312 4.074286 5.579455 4.945727 36 H 3.379038 2.952141 5.331982 4.161892 3.806078 37 H 4.573952 4.587232 4.289304 5.536638 5.542849 38 H 3.978197 2.870623 4.925267 5.028319 4.182243 39 H 3.351036 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303289 4.635473 7.130853 3.951820 5.138574 43 H 7.548257 8.268245 2.220575 8.899572 9.533106 44 H 5.435141 4.670953 8.140080 5.901546 5.186239 45 H 9.208203 9.472911 2.734155 10.582475 10.821007 46 H 7.440797 6.678574 2.669555 8.680559 8.021314 47 H 11.245390 11.140091 4.649581 12.613027 12.519751 48 H 9.870589 8.903087 4.627660 11.085671 10.214223 21 22 23 24 25 21 C 0.000000 22 C 6.809936 0.000000 23 C 4.723742 8.821394 0.000000 24 C 7.994655 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221767 8.219322 0.000000 26 C 8.974682 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791406 1.403538 8.225297 28 C 10.090776 4.397875 12.196534 2.425970 10.184662 29 C 9.508982 4.954635 11.033030 2.425551 9.245521 30 C 10.342776 5.214096 12.184407 2.807395 10.184118 31 C 11.612958 6.614132 13.458567 4.231687 11.318550 32 H 4.773009 4.222400 4.851910 5.680348 5.927229 33 H 3.264140 3.768746 6.109637 4.733857 3.892603 34 H 2.652420 4.405137 5.197467 5.996660 4.134082 35 H 6.309737 4.890208 5.711274 4.853406 6.498718 36 H 5.959339 5.810170 4.313412 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299417 7.528086 38 H 3.745299 5.584019 5.077304 5.662171 3.233590 39 H 4.630756 7.201549 3.375299 7.383622 4.210781 40 H 4.574110 8.513538 2.162322 10.004163 5.851621 41 H 5.588256 9.380802 2.143820 9.809151 5.276380 42 H 1.081566 6.844440 4.822642 8.335344 3.146581 43 H 7.522070 1.080758 9.787883 2.939629 8.432726 44 H 3.129542 8.504319 5.764728 8.832264 1.080919 45 H 9.005765 2.708421 11.298717 2.163366 9.506320 46 H 7.777206 4.045942 8.906275 2.146337 7.595053 47 H 10.900048 5.056741 13.176114 3.410038 11.046460 48 H 9.928954 5.899843 11.210770 3.409734 9.468676 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451657 2.452293 1.424292 32 H 6.802612 6.134401 8.069200 7.512441 8.389206 33 H 5.734605 5.161795 6.871307 6.399481 7.168847 34 H 6.955298 6.571832 8.213746 7.890972 8.637571 35 H 6.225573 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515270 8.662731 37 H 6.519055 5.390881 7.583130 6.633872 7.641642 38 H 6.927635 5.443327 7.822250 6.537965 7.659994 39 H 8.748913 7.038406 9.653255 8.127757 9.384958 40 H 11.153725 10.296062 12.400280 11.631962 12.629326 41 H 11.172890 9.499176 12.119616 10.589284 11.862301 42 H 9.255662 8.802792 10.448101 10.048121 10.819048 43 H 2.899501 4.318191 4.233324 5.311759 5.286022 44 H 9.878183 8.704716 10.699657 9.622147 10.589358 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493083 3.323298 0.000000 34 H 10.012472 2.573918 1.777382 0.000000 35 H 8.201881 3.060710 4.261738 4.705368 0.000000 36 H 9.931959 2.501675 4.732853 4.523239 1.773749 37 H 8.933280 2.490629 4.906050 4.844865 1.770905 38 H 8.844299 4.030105 2.545931 3.488702 3.450562 39 H 10.542758 4.290550 4.498924 4.655664 3.447040 40 H 13.988728 4.534112 6.139671 4.712854 6.466362 41 H 13.013028 5.789954 6.570627 6.213113 5.494926 42 H 12.133749 4.677718 3.659833 2.547631 6.693046 43 H 6.614759 5.160043 4.578957 5.160188 5.955493 44 H 11.640436 6.868878 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837651 6.879643 6.722815 46 H 4.597807 5.565694 4.765185 6.144760 3.667606 47 H 2.672106 8.948540 7.712242 9.010735 8.191812 48 H 2.672910 8.043444 6.955028 8.483797 5.960764 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081217 4.623948 2.399955 0.000000 40 H 4.984014 6.207749 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503026 4.298581 42 H 6.173218 6.984112 4.554733 5.285815 4.175738 43 H 6.857831 5.701227 6.556693 8.253484 9.349845 44 H 7.131562 8.289167 3.756420 4.580513 6.634642 45 H 8.023234 6.800247 7.375095 9.220793 11.163544 46 H 5.405850 4.700764 4.634031 6.056383 9.559682 47 H 9.731610 8.533188 8.814927 10.696012 13.291149 48 H 7.733392 6.992163 6.707747 8.142546 11.996411 41 42 43 44 45 41 H 0.000000 42 H 6.056179 0.000000 43 H 10.419717 7.490147 0.000000 44 H 5.487891 4.162592 9.281933 0.000000 45 H 11.585917 9.171743 2.222611 10.194670 0.000000 46 H 8.502175 8.314993 4.795159 8.049598 4.295394 47 H 13.159662 11.215455 4.679584 11.567087 2.457524 48 H 10.561619 10.547251 6.336933 9.744509 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779512945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2049. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3358 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1334 232. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 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 -0.000001049 -0.000004746 -0.000002145 2 9 -0.000000630 -0.000003271 -0.000002915 3 9 0.000000656 0.000002528 -0.000004206 4 8 0.000000437 0.000002113 0.000000591 5 7 -0.000000340 -0.000001648 0.000003000 6 7 -0.000000232 -0.000000443 -0.000000884 7 7 0.000000053 0.000000343 0.000004488 8 7 -0.000000368 -0.000001636 0.000004898 9 7 0.000000631 0.000003272 0.000004710 10 6 0.000000096 0.000000124 -0.000000614 11 6 0.000000001 -0.000000505 -0.000002772 12 6 -0.000000425 -0.000002027 0.000001185 13 6 0.000000267 0.000000786 -0.000001561 14 6 0.000000431 0.000001732 -0.000004431 15 6 -0.000000211 -0.000001524 -0.000002172 16 6 -0.000000279 -0.000000958 -0.000002749 17 6 0.000000621 0.000003135 -0.000001512 18 6 -0.000000373 -0.000001831 -0.000000533 19 6 -0.000000061 -0.000000401 -0.000003701 20 6 0.000000731 0.000003723 -0.000002261 21 6 -0.000000661 -0.000002721 0.000003251 22 6 -0.000000794 -0.000004274 -0.000000882 23 6 0.000000443 0.000001948 -0.000003348 24 6 -0.000000024 -0.000000811 0.000000993 25 6 -0.000000096 0.000000265 0.000005673 26 6 -0.000000476 -0.000002199 0.000001155 27 6 0.000000134 0.000001651 0.000001238 28 6 -0.000000495 -0.000001265 0.000002616 29 6 0.000000491 0.000002779 0.000001919 30 6 0.000000265 0.000001287 0.000003061 31 6 0.000000726 0.000002470 0.000003662 32 1 -0.000000357 -0.000001883 -0.000003943 33 1 -0.000000495 -0.000002156 0.000002157 34 1 -0.000000789 -0.000003714 0.000000250 35 1 0.000000682 0.000003092 -0.000003391 36 1 0.000000569 0.000002489 -0.000005120 37 1 0.000000323 0.000001237 -0.000006069 38 1 0.000000439 0.000002284 0.000002203 39 1 0.000000982 0.000004503 -0.000000598 40 1 -0.000000303 -0.000001801 -0.000004477 41 1 0.000001214 0.000005584 -0.000002133 42 1 -0.000000944 -0.000004383 0.000002239 43 1 -0.000001201 -0.000005812 -0.000000513 44 1 0.000000257 0.000001572 0.000006980 45 1 -0.000000885 -0.000004164 0.000000939 46 1 0.000000561 0.000002821 0.000000581 47 1 -0.000000507 -0.000002303 0.000002785 48 1 0.000000985 0.000004731 0.000002355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006980 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000044 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 Trust test= 0.00D+00 RLast= 7.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00107 0.00256 0.00278 0.00486 0.00515 Eigenvalues --- 0.00695 0.00994 0.01316 0.01511 0.01557 Eigenvalues --- 0.01574 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02265 0.02278 0.02357 Eigenvalues --- 0.02389 0.02460 0.03126 0.03914 0.03951 Eigenvalues --- 0.04859 0.04955 0.05375 0.05522 0.05636 Eigenvalues --- 0.05685 0.05894 0.06317 0.06523 0.06588 Eigenvalues --- 0.07181 0.08334 0.08404 0.09409 0.12098 Eigenvalues --- 0.14552 0.15638 0.15828 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16009 0.16011 0.16014 Eigenvalues --- 0.16023 0.16089 0.16135 0.16448 0.17236 Eigenvalues --- 0.17840 0.19093 0.20111 0.21126 0.22022 Eigenvalues --- 0.22427 0.22896 0.23425 0.23859 0.24121 Eigenvalues --- 0.24304 0.24570 0.24735 0.24932 0.24971 Eigenvalues --- 0.25132 0.25814 0.26117 0.26874 0.26902 Eigenvalues --- 0.27789 0.28488 0.29771 0.31212 0.32194 Eigenvalues --- 0.32919 0.33414 0.33508 0.34147 0.34417 Eigenvalues --- 0.34447 0.34524 0.34574 0.34918 0.35365 Eigenvalues --- 0.35383 0.35410 0.35467 0.35493 0.35578 Eigenvalues --- 0.35675 0.35875 0.35994 0.36371 0.36597 Eigenvalues --- 0.37541 0.41317 0.41526 0.42166 0.42332 Eigenvalues --- 0.43053 0.43520 0.44993 0.45520 0.46055 Eigenvalues --- 0.46314 0.46740 0.47077 0.47377 0.47460 Eigenvalues --- 0.48012 0.49042 0.50345 0.50958 0.51259 Eigenvalues --- 0.52398 0.53041 0.54461 0.55419 0.59651 Eigenvalues --- 0.63329 0.63881 1.22454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.15044724D-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= 1.06661464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 0.00000 0.00000 0.00000 0.00000 2.51000 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 -0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 0.00000 -0.00000 -0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61680 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.505522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748771 -1.474088 2.591840 2 9 0 -3.556554 -1.010147 1.735125 3 9 0 -6.955985 -0.992605 -1.492282 4 8 0 -0.810348 0.375867 -1.215156 5 7 0 -2.234205 1.998536 0.848026 6 7 0 1.595319 -1.030814 0.201874 7 7 0 -2.016907 2.782174 -0.242909 8 7 0 -3.910029 3.419714 0.835970 9 7 0 8.776988 0.626070 -1.724458 10 6 0 -1.520686 -0.153897 -0.118120 11 6 0 -0.845423 -1.511497 0.243058 12 6 0 -1.408712 0.829657 1.069322 13 6 0 -2.986975 -0.390777 -0.483433 14 6 0 -0.756464 -2.418303 -0.979556 15 6 0 0.511060 -1.322071 0.856883 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188198 -1.787160 18 6 0 2.681739 -0.902562 1.038562 19 6 0 -5.273684 -1.015077 0.143694 20 6 0 -4.773783 -0.386278 -2.145971 21 6 0 -3.370224 2.384591 1.459884 22 6 0 2.405882 -1.105397 2.371932 23 6 0 -5.667853 -0.797325 -1.168814 24 6 0 3.989000 -0.576470 0.465686 25 6 0 -3.050681 3.614681 -0.193377 26 6 0 5.137214 -0.466880 1.266039 27 6 0 4.110794 -0.365970 -0.916622 28 6 0 6.366094 -0.158254 0.710324 29 6 0 5.335812 -0.057056 -1.483571 30 6 0 6.476999 0.049795 -0.674104 31 6 0 7.740047 0.366491 -1.251185 32 1 0 -1.489987 -1.978026 0.997382 33 1 0 -0.365309 1.144772 1.163340 34 1 0 -1.726592 0.376681 2.009524 35 1 0 -0.106981 -1.970783 -1.733036 36 1 0 -1.745220 -2.573823 -1.418867 37 1 0 -0.345587 -3.392029 -0.703846 38 1 0 -1.052999 1.316757 -1.281915 39 1 0 -2.721945 0.128304 -2.531708 40 1 0 -5.976943 -1.332625 0.903274 41 1 0 -5.118390 -0.226947 -3.160980 42 1 0 -3.747896 1.890711 2.344888 43 1 0 3.078125 -1.066767 3.217292 44 1 0 -3.176129 4.395597 -0.930139 45 1 0 5.071508 -0.627033 2.338057 46 1 0 3.224031 -0.448694 -1.535627 47 1 0 7.247606 -0.076672 1.337495 48 1 0 5.420534 0.103966 -2.553255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414185 0.000000 3 F 8.733565 4.687493 0.000000 4 O 4.510699 4.262258 6.302251 0.000000 5 N 4.898791 3.404075 6.059635 2.986159 0.000000 6 N 2.573922 5.375229 8.717593 3.126333 4.925416 7 N 5.813824 4.545858 6.340692 2.862056 1.360678 8 N 6.981175 4.533993 5.845268 4.804181 2.197335 9 N 9.353789 12.913644 15.817726 9.604114 11.390685 10 C 3.773225 2.883130 5.668706 1.410219 2.464856 11 C 2.838949 3.134939 6.373352 2.385322 3.822961 12 C 3.504288 2.905408 6.376103 2.404746 1.447995 13 C 4.958495 2.372770 4.139204 2.420923 2.836947 14 C 3.989003 4.146433 6.381972 2.804603 5.003224 15 C 1.757752 4.173020 7.834787 2.987048 4.308479 16 C 5.197780 1.358592 3.591780 3.734803 3.306660 17 C 6.197943 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277984 9.964889 4.348367 5.711320 19 C 6.517214 2.341198 2.346713 4.868528 4.337786 20 C 7.357227 4.115066 2.357318 4.141992 4.593563 21 C 5.756461 3.410970 5.742684 4.212337 1.346830 22 C 1.711815 5.997103 10.128644 5.040385 5.786804 23 C 7.468173 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126523 5.173579 6.745748 25 C 6.934612 5.036274 6.177834 4.068543 2.088798 26 C 4.693682 8.723347 12.414918 6.499234 7.784011 27 C 4.984017 8.138486 11.099444 4.985688 6.997419 28 C 6.068430 10.011737 13.528688 7.449435 8.867685 29 C 6.297452 9.504870 12.327352 6.167232 8.183334 30 C 6.767659 10.373044 13.498187 7.314676 9.055360 31 C 8.187461 11.765474 14.760712 8.550476 10.322594 32 H 2.794331 2.398282 6.086594 3.301219 4.048360 33 H 3.184370 3.892898 7.420089 2.538999 2.078728 34 H 3.145133 2.312433 6.440818 3.352323 2.058437 35 H 4.436618 4.985030 6.922691 2.503935 5.190613 36 H 4.849246 3.959000 5.445890 3.100993 5.126830 37 H 3.967073 4.683188 7.076455 3.830728 5.918900 38 H 5.103055 4.559035 6.342133 0.973966 2.529173 39 H 6.392517 4.494274 4.501548 2.334267 3.893361 40 H 6.935885 2.579583 2.610140 5.839554 5.010766 41 H 8.311070 5.198516 2.597602 4.765380 5.416958 42 H 5.621643 2.970420 5.773146 4.857763 2.131545 43 H 2.446015 6.798455 11.084627 6.070256 6.574979 44 H 7.890652 6.039075 6.605758 4.672942 3.129695 45 H 4.412251 8.657584 12.627974 6.944592 7.904887 46 H 4.920806 7.549131 10.194628 4.130232 6.439183 47 H 6.764688 10.851699 14.511670 8.464717 9.718580 48 H 7.126544 10.010972 12.470218 6.378740 8.587964 6 7 8 9 10 6 N 0.000000 7 N 5.271138 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617900 11.106393 13.240871 0.000000 10 C 3.252825 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836112 10.051424 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677255 3.326636 4.136750 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035427 2.540403 15 C 1.299802 4.944188 6.483132 8.876043 2.538357 16 C 5.544025 4.128963 4.244117 12.979154 2.567600 17 C 5.483449 3.639569 4.484904 12.248960 2.547305 18 C 1.377245 6.107105 7.885083 6.864624 4.422532 19 C 6.869267 5.017487 4.691074 14.269014 3.859426 20 C 6.818597 4.610976 4.911581 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680190 3.514941 22 C 2.317698 6.442955 7.920010 7.769774 4.745909 23 C 7.395064 5.196106 4.989241 14.525434 4.326309 24 C 2.450660 6.917624 8.860094 5.400710 5.556622 25 C 6.581958 1.328235 1.355009 12.295112 4.068012 26 C 3.741054 8.000920 9.856124 4.835863 6.807458 27 C 2.832078 6.921952 9.040829 4.838400 5.691762 28 C 4.876492 8.934735 10.881928 3.515073 7.930173 29 C 4.216660 7.978907 10.146615 3.516587 6.991810 30 C 5.076007 8.932988 11.023930 2.593316 8.019575 31 C 6.466956 10.101995 12.223039 1.169024 9.344294 32 H 3.324027 4.947269 5.917623 10.936202 2.138396 33 H 3.082475 2.717793 4.224639 9.601564 2.159531 34 H 4.035311 3.308192 3.924879 11.150338 2.202448 35 H 2.743218 5.334689 7.079579 9.255735 2.812045 36 H 4.020806 5.490300 6.759673 11.002253 2.756520 37 H 3.187912 6.412999 7.840671 10.020387 3.494200 38 H 3.837487 2.038652 4.131646 9.864154 1.932866 39 H 5.239732 3.574731 4.856561 11.537976 2.710732 40 H 7.610664 5.824705 5.182798 15.113568 4.721321 41 H 7.551747 5.214321 5.543815 13.995456 4.712516 42 H 6.455832 3.238475 2.154291 13.229952 3.899653 43 H 3.360469 7.262692 8.639069 7.730695 5.753901 44 H 7.313967 2.102193 2.147114 12.558555 4.908947 45 H 4.100025 8.278267 9.964961 5.639581 7.050793 46 H 2.451628 6.291030 8.454814 5.659162 4.960703 47 H 5.843661 9.823538 11.703379 3.494054 8.888629 48 H 4.848787 8.235656 10.466157 3.496468 7.360497 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054862 0.000000 15 C 1.500903 2.891468 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841996 4.498230 17 C 3.553763 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442220 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861688 5.836621 20 C 4.733454 4.810438 2.440642 4.650645 6.149993 21 C 4.799457 2.533356 3.409697 5.987521 5.400678 22 C 3.907430 4.471281 6.143835 4.791307 2.435707 23 C 5.075358 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610425 7.042695 5.291550 3.578410 25 C 5.597440 3.470855 4.016452 6.502185 6.177424 26 C 6.158706 6.675990 8.310770 6.601983 4.722294 27 C 5.217392 5.986521 7.111019 5.282635 4.125231 28 C 7.352251 7.845537 9.431810 7.661224 5.971379 29 C 6.580602 7.265819 8.389305 6.553270 5.509648 30 C 7.542989 8.113701 9.476142 7.649039 6.310179 31 C 8.914589 9.449818 10.781090 8.945365 7.717088 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896963 4.205673 3.036681 35 H 2.158979 4.170153 3.514583 1.090796 2.740526 36 H 2.167987 4.229420 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004125 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896651 2.129581 3.571764 4.902903 40 H 5.176907 5.056854 3.427819 5.654834 6.488177 41 H 5.612111 5.724821 3.426226 5.346686 7.002373 42 H 4.941362 2.867872 3.712626 6.210330 5.538487 43 H 4.943489 5.323711 7.137071 5.843309 3.496646 44 H 6.457735 4.453935 4.810895 7.230938 7.034241 45 H 6.338878 6.762018 8.541415 6.941215 4.845063 46 H 4.566588 5.466466 6.299767 4.475814 3.721169 47 H 8.291782 8.707766 10.400053 8.655466 6.867536 48 H 7.049206 7.764553 8.672666 6.855193 6.145368 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123583 2.426491 0.000000 21 C 3.395769 4.143440 6.899938 4.112573 4.759190 22 C 6.636805 7.236629 1.376632 7.996808 8.513294 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777288 1.464054 9.278651 9.145671 25 C 4.554764 4.142137 7.401608 5.146845 4.773822 26 C 9.119106 9.113134 2.504181 10.485560 10.482183 27 C 8.176142 7.607573 2.480498 9.466469 8.969249 28 C 10.328531 10.123750 3.773090 11.685018 11.502490 29 C 9.503013 8.786754 3.757677 10.776233 10.136620 30 C 10.510861 9.986789 4.271324 11.827142 11.355027 31 C 11.859793 11.211328 5.695605 13.160988 12.568343 32 H 2.769712 3.844233 4.308319 3.996551 4.816394 33 H 4.133913 4.468222 3.673098 5.458642 5.721040 34 H 2.955270 4.205455 4.691761 4.242661 5.209186 35 H 4.559839 3.784312 4.074287 5.579454 4.945727 36 H 3.379038 2.952140 5.331982 4.161892 3.806078 37 H 4.573952 4.587232 4.289305 5.536638 5.542849 38 H 3.978198 2.870623 4.925267 5.028319 4.182243 39 H 3.351036 1.084860 6.558148 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411900 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303289 4.635473 7.130854 3.951821 5.138574 43 H 7.548258 8.268246 2.220575 8.899572 9.533107 44 H 5.435142 4.670954 8.140080 5.901547 5.186240 45 H 9.208204 9.472912 2.734154 10.582476 10.821008 46 H 7.440795 6.678571 2.669555 8.680557 8.021312 47 H 11.245391 11.140093 4.649580 12.613028 12.519752 48 H 9.870587 8.903084 4.627661 11.085670 10.214221 21 22 23 24 25 21 C 0.000000 22 C 6.809938 0.000000 23 C 4.723743 8.821394 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657286 5.221768 8.219320 0.000000 26 C 8.974685 3.015108 11.080937 1.403912 9.264484 27 C 8.317391 3.777309 9.791405 1.403538 8.225290 28 C 10.090778 4.397874 12.196535 2.425969 10.184663 29 C 9.508977 4.954635 11.033028 2.425551 9.245514 30 C 10.342774 5.214096 12.184407 2.807395 10.184115 31 C 11.612956 6.614132 13.458568 4.231687 11.318547 32 H 4.773010 4.222400 4.851910 5.680348 5.927229 33 H 3.264140 3.768747 6.109637 4.733857 3.892603 34 H 2.652420 4.405138 5.197467 5.996660 4.134082 35 H 6.309737 4.890208 5.711274 4.853406 6.498718 36 H 5.959339 5.810170 4.313412 6.357849 6.442332 37 H 6.870189 4.718016 5.939292 5.299418 7.528087 38 H 3.745300 5.584020 5.077304 5.662170 3.233590 39 H 4.630756 7.201549 3.375299 7.383621 4.210781 40 H 4.574111 8.513539 2.162322 10.004163 5.851623 41 H 5.588255 9.380803 2.143820 9.809151 5.276380 42 H 1.081566 6.844442 4.822642 8.335343 3.146581 43 H 7.522072 1.080758 9.787884 2.939629 8.432727 44 H 3.129542 8.504320 5.764729 8.832263 1.080919 45 H 9.005771 2.708421 11.298718 2.163365 9.506327 46 H 7.777197 4.045942 8.906273 2.146337 7.595042 47 H 10.900051 5.056741 13.176115 3.410038 11.046465 48 H 9.928946 5.899843 11.210768 3.409735 9.468665 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788634 0.000000 29 C 2.787068 1.384749 2.425881 0.000000 30 C 2.413738 2.414664 1.404360 1.403197 0.000000 31 C 3.715597 3.717514 2.451657 2.452293 1.424293 32 H 6.802612 6.134402 8.069200 7.512442 8.389207 33 H 5.734607 5.161790 6.871309 6.399477 7.168846 34 H 6.955300 6.571829 8.213748 7.890970 8.637571 35 H 6.225573 4.586021 7.152340 5.774823 6.967988 36 H 7.682176 6.278516 8.727075 7.515272 8.662732 37 H 6.519053 5.390885 7.583129 6.633876 7.641644 38 H 6.927637 5.443323 7.822251 6.537961 7.659993 39 H 8.748914 7.038404 9.653255 8.127755 9.384957 40 H 11.153725 10.296061 12.400280 11.631962 12.629326 41 H 11.172890 9.499174 12.119616 10.589283 11.862301 42 H 9.255665 8.802787 10.448103 10.048117 10.819046 43 H 2.899500 4.318190 4.233323 5.311759 5.286021 44 H 9.878186 8.704709 10.699659 9.622139 10.589355 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084602 3.873140 2.148420 3.401840 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872098 2.148215 3.407902 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785006 0.000000 33 H 8.493082 3.323298 0.000000 34 H 10.012472 2.573919 1.777382 0.000000 35 H 8.201883 3.060710 4.261738 4.705368 0.000000 36 H 9.931961 2.501675 4.732853 4.523238 1.773749 37 H 8.933283 2.490629 4.906050 4.844866 1.770905 38 H 8.844298 4.030105 2.545931 3.488702 3.450562 39 H 10.542758 4.290550 4.498924 4.655664 3.447039 40 H 13.988728 4.534112 6.139671 4.712854 6.466362 41 H 13.013028 5.789954 6.570627 6.213113 5.494926 42 H 12.133748 4.677719 3.659833 2.547631 6.693047 43 H 6.614759 5.160043 4.578959 5.160189 5.955493 44 H 11.640433 6.868878 4.780296 5.185988 7.113025 45 H 4.581577 6.831969 5.837656 6.879647 6.722813 46 H 4.597808 5.565695 4.765177 6.144755 3.667610 47 H 2.672106 8.948539 7.712245 9.010738 8.191811 48 H 2.672911 8.043445 6.955022 8.483793 5.960768 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796587 0.000000 39 H 3.081217 4.623948 2.399955 0.000000 40 H 4.984014 6.207749 6.003291 4.952618 0.000000 41 H 4.463302 6.231765 4.737227 2.503026 4.298581 42 H 6.173219 6.984112 4.554733 5.285815 4.175739 43 H 6.857831 5.701226 6.556694 8.253485 9.349846 44 H 7.131562 8.289167 3.756420 4.580513 6.634644 45 H 8.023232 6.800243 7.375100 9.220794 11.163545 46 H 5.405854 4.700771 4.634023 6.056379 9.559680 47 H 9.731609 8.533185 8.814930 10.696013 13.291150 48 H 7.733396 6.992170 6.707741 8.142543 11.996410 41 42 43 44 45 41 H 0.000000 42 H 6.056179 0.000000 43 H 10.419718 7.490149 0.000000 44 H 5.487891 4.162592 9.281934 0.000000 45 H 11.585918 9.171749 2.222610 10.194677 0.000000 46 H 8.502172 8.314985 4.795159 8.049585 4.295394 47 H 13.159663 11.215459 4.679583 11.567092 2.457524 48 H 10.561617 10.547245 6.336933 9.744497 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483068 4.302181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933552 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779006392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1603 1001. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 4 cycles NFock= 4 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 -0.000000876 -0.000004706 -0.000002158 2 9 -0.000000675 -0.000003251 -0.000003022 3 9 0.000000464 0.000002497 -0.000004251 4 8 0.000000455 0.000002191 0.000000591 5 7 -0.000000443 -0.000001556 0.000002983 6 7 0.000000164 -0.000000284 -0.000001218 7 7 0.000000005 0.000000361 0.000004503 8 7 -0.000000430 -0.000001653 0.000004980 9 7 0.000000602 0.000003271 0.000004692 10 6 -0.000000056 0.000000147 -0.000000652 11 6 -0.000000181 -0.000000491 -0.000002924 12 6 -0.000000455 -0.000002004 0.000001213 13 6 0.000000070 0.000000758 -0.000001710 14 6 0.000000386 0.000001703 -0.000004474 15 6 -0.000000419 -0.000001647 -0.000001771 16 6 -0.000000010 -0.000000909 -0.000002735 17 6 0.000000749 0.000003114 -0.000001309 18 6 -0.000000421 -0.000001909 -0.000000247 19 6 -0.000000013 -0.000000434 -0.000003514 20 6 0.000000929 0.000003783 -0.000002339 21 6 -0.000000571 -0.000002837 0.000003299 22 6 -0.000000993 -0.000004308 -0.000000848 23 6 0.000000455 0.000001970 -0.000003424 24 6 -0.000000370 -0.000000782 0.000000304 25 6 0.000000066 0.000000216 0.000005563 26 6 -0.000000530 -0.000002263 0.000001520 27 6 0.000000645 0.000001785 0.000001015 28 6 0.000000015 -0.000001097 0.000002059 29 6 0.000000592 0.000002740 0.000002411 30 6 0.000000135 0.000001344 0.000002448 31 6 0.000000187 0.000002319 0.000004004 32 1 -0.000000336 -0.000001881 -0.000003918 33 1 -0.000000452 -0.000002157 0.000002161 34 1 -0.000000776 -0.000003727 0.000000242 35 1 0.000000703 0.000003110 -0.000003399 36 1 0.000000605 0.000002501 -0.000005094 37 1 0.000000341 0.000001213 -0.000006047 38 1 0.000000456 0.000002232 0.000002220 39 1 0.000000904 0.000004474 -0.000000554 40 1 -0.000000357 -0.000001818 -0.000004450 41 1 0.000001180 0.000005580 -0.000002145 42 1 -0.000000941 -0.000004359 0.000002200 43 1 -0.000001239 -0.000005807 -0.000000576 44 1 0.000000242 0.000001583 0.000006987 45 1 -0.000000881 -0.000004184 0.000001134 46 1 0.000000636 0.000002810 0.000000701 47 1 -0.000000500 -0.000002313 0.000002902 48 1 0.000000940 0.000004675 0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006987 RMS 0.000002409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000059 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00256 0.00279 0.00485 0.00515 Eigenvalues --- 0.00696 0.00994 0.01316 0.01512 0.01556 Eigenvalues --- 0.01574 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02249 0.02259 0.02265 0.02278 0.02358 Eigenvalues --- 0.02389 0.02460 0.03126 0.03914 0.03952 Eigenvalues --- 0.04856 0.04956 0.05374 0.05522 0.05636 Eigenvalues --- 0.05685 0.05894 0.06317 0.06521 0.06589 Eigenvalues --- 0.07177 0.08333 0.08403 0.09407 0.12097 Eigenvalues --- 0.14552 0.15631 0.15826 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16008 0.16011 0.16014 Eigenvalues --- 0.16024 0.16089 0.16133 0.16446 0.17231 Eigenvalues --- 0.17843 0.19093 0.20092 0.21133 0.22022 Eigenvalues --- 0.22425 0.22895 0.23425 0.23862 0.24112 Eigenvalues --- 0.24302 0.24571 0.24736 0.24941 0.24976 Eigenvalues --- 0.25133 0.25841 0.26115 0.26869 0.26914 Eigenvalues --- 0.27789 0.28488 0.29770 0.31220 0.32183 Eigenvalues --- 0.32921 0.33399 0.33512 0.34150 0.34418 Eigenvalues --- 0.34448 0.34523 0.34575 0.34917 0.35369 Eigenvalues --- 0.35394 0.35412 0.35472 0.35493 0.35577 Eigenvalues --- 0.35674 0.35875 0.35995 0.36365 0.36592 Eigenvalues --- 0.37543 0.41314 0.41516 0.42096 0.42367 Eigenvalues --- 0.43068 0.43489 0.44996 0.45537 0.46055 Eigenvalues --- 0.46397 0.46751 0.47078 0.47375 0.47458 Eigenvalues --- 0.48012 0.49048 0.50324 0.50989 0.51251 Eigenvalues --- 0.52411 0.53041 0.54461 0.55461 0.59676 Eigenvalues --- 0.63313 0.63822 1.22465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.00737897D-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= 1.05623178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 0.00000 0.00000 -0.00000 -0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 -0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 -0.00000 0.00000 -0.00000 -0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 -0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 0.00000 0.00000 0.00000 0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62220 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61680 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A4 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A5 2.26897 -0.00000 0.00000 -0.00000 -0.00000 2.26897 A6 1.95277 -0.00000 0.00000 -0.00000 -0.00000 1.95277 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.78437 -0.00000 0.00000 -0.00000 -0.00000 1.78437 A9 1.86422 0.00000 0.00000 0.00000 0.00000 1.86422 A10 1.89868 -0.00000 0.00000 -0.00000 -0.00000 1.89868 A11 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A12 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91321 -0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A15 1.93634 0.00000 0.00000 0.00000 0.00000 1.93634 A16 1.95668 -0.00000 0.00000 0.00000 0.00000 1.95668 A17 1.84975 -0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A19 1.91017 0.00000 0.00000 0.00000 0.00000 1.91017 A20 1.87932 -0.00000 0.00000 -0.00000 -0.00000 1.87932 A21 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A22 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 A23 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89478 0.00000 0.00000 -0.00000 -0.00000 1.89478 A25 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A26 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A27 2.14236 -0.00000 0.00000 -0.00000 -0.00000 2.14236 A28 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A29 2.02933 0.00000 0.00000 0.00000 0.00000 2.02933 A30 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A33 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A34 1.89245 0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A36 1.98664 -0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A38 2.18474 -0.00000 0.00000 -0.00000 -0.00000 2.18474 A39 2.07754 0.00000 0.00000 0.00000 0.00000 2.07754 A40 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A41 2.16079 0.00000 0.00000 0.00000 0.00000 2.16079 A42 2.13341 0.00000 0.00000 0.00000 0.00000 2.13341 A43 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A44 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A45 2.00053 0.00000 0.00000 0.00000 0.00000 2.00053 A46 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A47 2.20277 0.00000 0.00000 0.00000 0.00000 2.20277 A48 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12360 0.00000 0.00000 -0.00000 -0.00000 2.12360 A51 2.06748 -0.00000 0.00000 -0.00000 -0.00000 2.06748 A52 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A53 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A54 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A55 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A56 2.21476 0.00000 0.00000 -0.00000 -0.00000 2.21476 A57 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A58 2.10522 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08813 A78 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A79 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A80 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08737 A81 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A82 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A83 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A84 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D5 -2.86516 0.00000 0.00000 -0.00000 -0.00000 -2.86516 D6 -0.79004 -0.00000 0.00000 -0.00000 -0.00000 -0.79004 D7 1.33508 0.00000 0.00000 -0.00000 -0.00000 1.33508 D8 3.00412 -0.00000 0.00000 -0.00000 -0.00000 3.00412 D9 0.01704 0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 0.00000 0.00000 -1.03544 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0.00000 0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.303563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591839 2 9 0 -3.556553 -1.010146 1.735124 3 9 0 -6.955985 -0.992604 -1.492282 4 8 0 -0.810348 0.375869 -1.215156 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016909 2.782174 -0.242907 8 7 0 -3.910031 3.419712 0.835975 9 7 0 8.776989 0.626066 -1.724459 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408711 0.829656 1.069322 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756463 -2.418302 -0.979559 15 6 0 0.511061 -1.322071 0.856882 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015077 0.143694 20 6 0 -4.773783 -0.386277 -2.145971 21 6 0 -3.370225 2.384588 1.459888 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667853 -0.797324 -1.168814 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050684 3.614680 -0.193374 26 6 0 5.137213 -0.466871 1.266040 27 6 0 4.110797 -0.365978 -0.916622 28 6 0 6.366093 -0.158246 0.710326 29 6 0 5.335815 -0.057066 -1.483572 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251185 32 1 0 -1.489986 -1.978026 0.997379 33 1 0 -0.365308 1.144772 1.163339 34 1 0 -1.726591 0.376679 2.009524 35 1 0 -0.106979 -1.970780 -1.733039 36 1 0 -1.745218 -2.573821 -1.418871 37 1 0 -0.345586 -3.392027 -0.703850 38 1 0 -1.053000 1.316759 -1.281914 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332625 0.903274 41 1 0 -5.118391 -0.226945 -3.160980 42 1 0 -3.747895 1.890707 2.344891 43 1 0 3.078124 -1.066767 3.217292 44 1 0 -3.176133 4.395597 -0.930134 45 1 0 5.071506 -0.627017 2.338060 46 1 0 3.224035 -0.448709 -1.535629 47 1 0 7.247604 -0.076658 1.337497 48 1 0 5.420538 0.103949 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733564 4.687494 0.000000 4 O 4.510699 4.262257 6.302251 0.000000 5 N 4.898789 3.404073 6.059635 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126334 4.925417 7 N 5.813823 4.545856 6.340691 2.862056 1.360678 8 N 6.981172 4.533989 5.845267 4.804181 2.197335 9 N 9.353789 12.913643 15.817727 9.604115 11.390687 10 C 3.773224 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146434 6.381973 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277983 9.964889 4.348368 5.711320 19 C 6.517212 2.341198 2.346713 4.868528 4.337785 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410967 5.742683 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040385 5.786802 23 C 7.468171 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126524 5.173580 6.745749 25 C 6.934610 5.036271 6.177832 4.068543 2.088798 26 C 4.693682 8.723345 12.414917 6.499233 7.784007 27 C 4.984017 8.138487 11.099446 4.985692 6.997426 28 C 6.068430 10.011736 13.528689 7.449434 8.867683 29 C 6.297452 9.504871 12.327354 6.167236 8.183340 30 C 6.767659 10.373044 13.498188 7.314677 9.055361 31 C 8.187460 11.765473 14.760713 8.550477 10.322596 32 H 2.794332 2.398282 6.086593 3.301219 4.048359 33 H 3.184370 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985031 6.922693 2.503936 5.190613 36 H 4.849246 3.959002 5.445891 3.100992 5.126830 37 H 3.967074 4.683189 7.076456 3.830728 5.918899 38 H 5.103054 4.559034 6.342133 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893362 40 H 6.935883 2.579583 2.610140 5.839554 5.010765 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621640 2.970417 5.773146 4.857762 2.131545 43 H 2.446015 6.798453 11.084626 6.070256 6.574978 44 H 7.890650 6.039071 6.605755 4.672942 3.129695 45 H 4.412253 8.657582 12.627973 6.944590 7.904880 46 H 4.920806 7.549133 10.194631 4.130239 6.439193 47 H 6.764690 10.851697 14.511670 8.464716 9.718576 48 H 7.126543 10.010973 12.470221 6.378745 8.587973 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106396 13.240875 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326635 4.136749 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944188 6.483131 8.876042 2.538357 16 C 5.544025 4.128961 4.244115 12.979154 2.567600 17 C 5.483450 3.639568 4.484904 12.248960 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017485 4.691071 14.269013 3.859426 20 C 6.818598 4.610975 4.911580 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514940 22 C 2.317698 6.442955 7.920008 7.769774 4.745909 23 C 7.395065 5.196105 4.989239 14.525434 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295116 4.068012 26 C 3.741054 8.000918 9.856120 4.835863 6.807457 27 C 2.832077 6.921961 9.040837 4.838398 5.691765 28 C 4.876492 8.934734 10.881926 3.515073 7.930173 29 C 4.216659 7.978915 10.146623 3.516586 6.991812 30 C 5.076007 8.932991 11.023933 2.593316 8.019575 31 C 6.466955 10.101999 12.223042 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138395 33 H 3.082475 2.717793 4.224640 9.601564 2.159531 34 H 4.035310 3.308192 3.924879 11.150337 2.202449 35 H 2.743218 5.334689 7.079579 9.255732 2.812045 36 H 4.020806 5.490300 6.759673 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131646 9.864156 1.932866 39 H 5.239733 3.574732 4.856562 11.537977 2.710731 40 H 7.610664 5.824703 5.182794 15.113568 4.721320 41 H 7.551748 5.214320 5.543815 13.995456 4.712516 42 H 6.455831 3.238475 2.154291 13.229953 3.899652 43 H 3.360469 7.262692 8.639067 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558561 4.908947 45 H 4.100026 8.278261 9.964952 5.639581 7.050792 46 H 2.451627 6.291044 8.454826 5.659160 4.960708 47 H 5.843661 9.823534 11.703374 3.494054 8.888628 48 H 4.848785 8.235668 10.466169 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409696 5.987521 5.400677 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597439 3.470855 4.016450 6.502185 6.177424 26 C 6.158707 6.675987 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111022 5.282632 4.125231 28 C 7.352251 7.845535 9.431809 7.661225 5.971380 29 C 6.580601 7.265822 8.389307 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914588 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740527 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902903 40 H 5.176908 5.056853 3.427819 5.654835 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538485 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810893 7.230938 7.034241 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466473 6.299771 4.475809 3.721169 47 H 8.291782 8.707762 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672669 6.855188 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123584 2.426491 0.000000 21 C 3.395768 4.143440 6.899937 4.112571 4.759190 22 C 6.636803 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554761 4.142136 7.401609 5.146843 4.773821 26 C 9.119105 9.113133 2.504181 10.485559 10.482183 27 C 8.176144 7.607576 2.480498 9.466471 8.969251 28 C 10.328530 10.123750 3.773090 11.685018 11.502490 29 C 9.503014 8.786756 3.757677 10.776235 10.136623 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211329 5.695604 13.160988 12.568344 32 H 2.769712 3.844232 4.308319 3.996550 4.816393 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955271 4.205456 4.691759 4.242661 5.209187 35 H 4.559841 3.784312 4.074287 5.579456 4.945728 36 H 3.379040 2.952140 5.331982 4.161894 3.806078 37 H 4.573953 4.587232 4.289304 5.536639 5.542849 38 H 3.978197 2.870622 4.925268 5.028319 4.182243 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303288 4.635473 7.130852 3.951820 5.138574 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435139 4.670953 8.140081 5.901544 5.186238 45 H 9.208203 9.472911 2.734155 10.582475 10.821007 46 H 7.440798 6.678576 2.669555 8.680560 8.021316 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870589 8.903088 4.627660 11.085672 10.214224 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723742 8.821393 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221766 8.219322 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791407 1.403538 8.225299 28 C 10.090775 4.397875 12.196535 2.425970 10.184662 29 C 9.508983 4.954635 11.033031 2.425551 9.245523 30 C 10.342776 5.214096 12.184408 2.807395 10.184119 31 C 11.612958 6.614132 13.458568 4.231687 11.318552 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768746 6.109637 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996658 4.134081 35 H 6.309737 4.890209 5.711275 4.853406 6.498718 36 H 5.959339 5.810170 4.313413 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299417 7.528086 38 H 3.745300 5.584021 5.077303 5.662172 3.233590 39 H 4.630757 7.201549 3.375299 7.383623 4.210782 40 H 4.574109 8.513537 2.162322 10.004163 5.851619 41 H 5.588256 9.380802 2.143820 9.809152 5.276380 42 H 1.081566 6.844439 4.822642 8.335342 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432726 44 H 3.129542 8.504320 5.764726 8.832265 1.080919 45 H 9.005763 2.708422 11.298717 2.163366 9.506319 46 H 7.777207 4.045942 8.906276 2.146337 7.595056 47 H 10.900046 5.056742 13.176115 3.410039 11.046460 48 H 9.928955 5.899843 11.210771 3.409734 9.468679 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161794 6.871306 6.399481 7.168846 34 H 6.955296 6.571831 8.213744 7.890971 8.637570 35 H 6.225574 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519056 5.390880 7.583131 6.633871 7.641641 38 H 6.927636 5.443329 7.822251 6.537967 7.659995 39 H 8.748914 7.038408 9.653256 8.127758 9.384959 40 H 11.153725 10.296063 12.400279 11.631963 12.629326 41 H 11.172890 9.499178 12.119617 10.589286 11.862302 42 H 9.255660 8.802792 10.448100 10.048121 10.819047 43 H 2.899501 4.318191 4.233325 5.311759 5.286022 44 H 9.878183 8.704719 10.699658 9.622150 10.589360 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323298 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844300 4.030105 2.545931 3.488702 3.450562 39 H 10.542759 4.290549 4.498924 4.655664 3.447040 40 H 13.988727 4.534112 6.139671 4.712855 6.466363 41 H 13.013029 5.789953 6.570627 6.213114 5.494927 42 H 12.133748 4.677718 3.659833 2.547631 6.693046 43 H 6.614759 5.160042 4.578958 5.160186 5.955494 44 H 11.640438 6.868877 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837649 6.879641 6.722816 46 H 4.597807 5.565693 4.765186 6.144760 3.667605 47 H 2.672106 8.948540 7.712241 9.010733 8.191812 48 H 2.672910 8.043443 6.955027 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081216 4.623947 2.399955 0.000000 40 H 4.984016 6.207750 6.003290 4.952618 0.000000 41 H 4.463302 6.231765 4.737226 2.503025 4.298581 42 H 6.173219 6.984111 4.554733 5.285816 4.175737 43 H 6.857831 5.701226 6.556694 8.253485 9.349844 44 H 7.131562 8.289167 3.756420 4.580513 6.634640 45 H 8.023235 6.800249 7.375096 9.220793 11.163543 46 H 5.405850 4.700763 4.634034 6.056385 9.559683 47 H 9.731611 8.533189 8.814928 10.696012 13.291149 48 H 7.733391 6.992162 6.707750 8.142548 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419717 7.490145 0.000000 44 H 5.487890 4.162592 9.281934 0.000000 45 H 11.585917 9.171740 2.222612 10.194670 0.000000 46 H 8.502177 8.314994 4.795159 8.049601 4.295394 47 H 13.159662 11.215453 4.679585 11.567088 2.457524 48 H 10.561621 10.547252 6.336933 9.744512 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933553 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779967326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3435 3276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2695 1516. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000845 -0.000004695 -0.000002195 2 9 -0.000000666 -0.000003270 -0.000002982 3 9 0.000000504 0.000002505 -0.000004240 4 8 0.000000429 0.000002152 0.000000593 5 7 -0.000000415 -0.000001612 0.000003034 6 7 0.000000049 -0.000000356 -0.000001192 7 7 -0.000000017 0.000000349 0.000004541 8 7 -0.000000437 -0.000001671 0.000004989 9 7 0.000000575 0.000003259 0.000004712 10 6 -0.000000016 0.000000152 -0.000000649 11 6 -0.000000131 -0.000000508 -0.000002924 12 6 -0.000000459 -0.000001979 0.000001197 13 6 0.000000108 0.000000749 -0.000001682 14 6 0.000000401 0.000001720 -0.000004465 15 6 -0.000000425 -0.000001627 -0.000001831 16 6 -0.000000033 -0.000000906 -0.000002767 17 6 0.000000723 0.000003112 -0.000001327 18 6 -0.000000395 -0.000001872 -0.000000143 19 6 -0.000000050 -0.000000431 -0.000003557 20 6 0.000000886 0.000003768 -0.000002324 21 6 -0.000000567 -0.000002783 0.000003252 22 6 -0.000000968 -0.000004317 -0.000000882 23 6 0.000000474 0.000001964 -0.000003413 24 6 -0.000000322 -0.000000797 0.000000440 25 6 0.000000057 0.000000267 0.000005534 26 6 -0.000000497 -0.000002245 0.000001516 27 6 0.000000511 0.000001749 0.000001003 28 6 -0.000000096 -0.000001126 0.000002186 29 6 0.000000573 0.000002733 0.000002331 30 6 0.000000160 0.000001333 0.000002572 31 6 0.000000446 0.000002391 0.000003886 32 1 -0.000000342 -0.000001892 -0.000003911 33 1 -0.000000467 -0.000002165 0.000002161 34 1 -0.000000779 -0.000003728 0.000000251 35 1 0.000000695 0.000003106 -0.000003384 36 1 0.000000593 0.000002499 -0.000005101 37 1 0.000000337 0.000001221 -0.000006052 38 1 0.000000469 0.000002256 0.000002202 39 1 0.000000926 0.000004486 -0.000000574 40 1 -0.000000346 -0.000001813 -0.000004462 41 1 0.000001175 0.000005577 -0.000002137 42 1 -0.000000943 -0.000004354 0.000002213 43 1 -0.000001220 -0.000005808 -0.000000580 44 1 0.000000234 0.000001597 0.000006979 45 1 -0.000000890 -0.000004183 0.000001069 46 1 0.000000576 0.000002813 0.000000682 47 1 -0.000000522 -0.000002321 0.000002894 48 1 0.000000946 0.000004701 0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000034 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -1.27D-11 DEPred=-1.30D-12 R= 9.77D+00 Trust test= 9.77D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00256 0.00279 0.00485 0.00515 Eigenvalues --- 0.00696 0.00994 0.01316 0.01511 0.01555 Eigenvalues --- 0.01573 0.01803 0.01887 0.02031 0.02042 Eigenvalues --- 0.02116 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02234 Eigenvalues --- 0.02250 0.02259 0.02265 0.02278 0.02357 Eigenvalues --- 0.02389 0.02460 0.03126 0.03914 0.03953 Eigenvalues --- 0.04856 0.04956 0.05373 0.05522 0.05636 Eigenvalues --- 0.05685 0.05894 0.06317 0.06517 0.06589 Eigenvalues --- 0.07175 0.08335 0.08403 0.09406 0.12093 Eigenvalues --- 0.14556 0.15628 0.15822 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16014 Eigenvalues --- 0.16023 0.16090 0.16133 0.16449 0.17232 Eigenvalues --- 0.17845 0.19092 0.20117 0.21129 0.22021 Eigenvalues --- 0.22425 0.22906 0.23424 0.23863 0.24094 Eigenvalues --- 0.24307 0.24570 0.24742 0.24957 0.24987 Eigenvalues --- 0.25131 0.25845 0.26110 0.26872 0.26919 Eigenvalues --- 0.27787 0.28489 0.29767 0.31216 0.32185 Eigenvalues --- 0.32901 0.33356 0.33526 0.34154 0.34419 Eigenvalues --- 0.34448 0.34525 0.34576 0.34916 0.35371 Eigenvalues --- 0.35391 0.35409 0.35482 0.35505 0.35578 Eigenvalues --- 0.35674 0.35874 0.35993 0.36362 0.36606 Eigenvalues --- 0.37544 0.41318 0.41530 0.42062 0.42396 Eigenvalues --- 0.43095 0.43332 0.45000 0.45517 0.46042 Eigenvalues --- 0.46448 0.46757 0.47091 0.47364 0.47455 Eigenvalues --- 0.48011 0.49060 0.50329 0.51017 0.51239 Eigenvalues --- 0.52444 0.53041 0.54465 0.55493 0.59701 Eigenvalues --- 0.63306 0.63754 1.22491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.22456339D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05528460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56737 -0.00000 0.00000 -0.00000 -0.00000 2.56737 R4 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R5 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57131 0.00000 0.00000 -0.00000 -0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 -0.00000 0.00000 -0.00000 -0.00000 2.54514 R10 2.45627 0.00000 0.00000 0.00000 0.00000 2.45627 R11 2.60262 0.00000 0.00000 0.00000 0.00000 2.60262 R12 2.51000 -0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 0.00000 0.00000 0.00000 0.00000 2.56060 R15 2.20913 -0.00000 0.00000 -0.00000 -0.00000 2.20913 R16 2.94549 0.00000 0.00000 0.00000 0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 0.00000 0.00000 0.00000 0.00000 2.83630 R21 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R22 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R25 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R26 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R27 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61703 0.00000 0.00000 0.00000 0.00000 2.61703 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62220 0.00000 0.00000 0.00000 0.00000 2.62221 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R37 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R38 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 R39 2.04234 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R40 2.65301 0.00000 0.00000 0.00000 0.00000 2.65301 R41 2.65230 -0.00000 0.00000 -0.00000 -0.00000 2.65230 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R43 2.61453 0.00000 0.00000 0.00000 0.00000 2.61453 R44 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 R45 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R47 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R48 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R49 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.69152 -0.00000 0.00000 -0.00000 -0.00000 2.69152 A1 1.55628 0.00000 0.00000 0.00000 0.00000 1.55628 A2 1.86579 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00027 D121 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 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=-4.511737D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7578 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7118 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3586 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4102 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3607 -DE/DX = 0.0 ! ! R8 R(5,12) 1.448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3468 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2998 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3772 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3282 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3237 -DE/DX = 0.0 ! ! R14 R(8,25) 1.355 -DE/DX = 0.0 ! ! R15 R(9,31) 1.169 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5587 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5009 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0964 -DE/DX = 0.0 ! ! R22 R(12,33) 1.094 -DE/DX = 0.0 ! ! R23 R(12,34) 1.091 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3947 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3965 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4641 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3876 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3868 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0816 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4039 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0809 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3836 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0859 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0846 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0849 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4032 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4243 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1685 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9018 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7616 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.503 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0022 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8853 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9336 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2368 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8122 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7861 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.809 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.168 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6186 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5739 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9444 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1097 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9826 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5026 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4446 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.677 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7872 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9259 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5038 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5631 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1288 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8706 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7481 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9783 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2722 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1584 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7379 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4706 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.6235 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4294 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3541 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8262 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9958 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1763 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0343 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1577 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8042 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2355 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6877 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0757 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6217 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1687 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2096 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2337 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0929 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6733 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4579 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6392 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9029 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.7319 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3695 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8966 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4962 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6204 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8809 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5334 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4705 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9961 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6409 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.7531 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6061 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5785 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.18 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2394 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9886 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.119 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8922 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8943 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6659 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4397 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9436 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4151 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6413 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0177 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3849 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.5974 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5498 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1583 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2919 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.977 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0211 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4345 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1205 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3873 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8482 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.1613 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.2658 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.4944 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1235 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9764 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.3266 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0229 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.8401 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7568 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8937 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0765 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3745 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1118 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3303 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.1559 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3486 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1846 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.04 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.9428 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3053 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1815 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0922 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4214 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4782 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9533 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.3927 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.6832 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1046 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3859 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3101 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.9022 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7192 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.205 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9927 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6428 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9247 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2475 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.5875 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.845 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.4778 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2605 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.828 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8492 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.6289 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.9278 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7284 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.7149 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.9232 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.6335 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.1228 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0592 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1082 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8639 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.954 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9051 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2758 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5422 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5068 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.2718 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.2301 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4064 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 47.0917 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -13.9215 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.5766 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0944 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3562 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4817 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2199 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.527 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8623 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0572 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5535 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.5053 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3525 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2307 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6271 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0812 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9486 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6828 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3469 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2881 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.6922 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6067 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2026 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.361 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.632 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.5295 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.4776 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.956 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0771 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1871 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7799 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8952 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0714 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0755 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9578 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9884 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1334 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0046 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8596 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.965 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1119 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0281 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.895 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0262 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9505 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8306 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0937 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0206 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.996 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9012 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0822 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0337 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9406 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9586 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0157 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0105 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9638 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.973 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748770 -1.474088 2.591839 2 9 0 -3.556553 -1.010146 1.735124 3 9 0 -6.955985 -0.992604 -1.492282 4 8 0 -0.810348 0.375869 -1.215156 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016909 2.782174 -0.242907 8 7 0 -3.910031 3.419712 0.835975 9 7 0 8.776989 0.626066 -1.724459 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408711 0.829656 1.069322 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756463 -2.418302 -0.979559 15 6 0 0.511061 -1.322071 0.856882 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015077 0.143694 20 6 0 -4.773783 -0.386277 -2.145971 21 6 0 -3.370225 2.384588 1.459888 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667853 -0.797324 -1.168814 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050684 3.614680 -0.193374 26 6 0 5.137213 -0.466871 1.266040 27 6 0 4.110797 -0.365978 -0.916622 28 6 0 6.366093 -0.158246 0.710326 29 6 0 5.335815 -0.057066 -1.483572 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251185 32 1 0 -1.489986 -1.978026 0.997379 33 1 0 -0.365308 1.144772 1.163339 34 1 0 -1.726591 0.376679 2.009524 35 1 0 -0.106979 -1.970780 -1.733039 36 1 0 -1.745218 -2.573821 -1.418871 37 1 0 -0.345586 -3.392027 -0.703850 38 1 0 -1.053000 1.316759 -1.281914 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332625 0.903274 41 1 0 -5.118391 -0.226945 -3.160980 42 1 0 -3.747895 1.890707 2.344891 43 1 0 3.078124 -1.066767 3.217292 44 1 0 -3.176133 4.395597 -0.930134 45 1 0 5.071506 -0.627017 2.338060 46 1 0 3.224035 -0.448709 -1.535629 47 1 0 7.247604 -0.076658 1.337497 48 1 0 5.420538 0.103949 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733564 4.687494 0.000000 4 O 4.510699 4.262257 6.302251 0.000000 5 N 4.898789 3.404073 6.059635 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126334 4.925417 7 N 5.813823 4.545856 6.340691 2.862056 1.360678 8 N 6.981172 4.533989 5.845267 4.804181 2.197335 9 N 9.353789 12.913643 15.817727 9.604115 11.390687 10 C 3.773224 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146434 6.381973 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277983 9.964889 4.348368 5.711320 19 C 6.517212 2.341198 2.346713 4.868528 4.337785 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410967 5.742683 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040385 5.786802 23 C 7.468171 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126524 5.173580 6.745749 25 C 6.934610 5.036271 6.177832 4.068543 2.088798 26 C 4.693682 8.723345 12.414917 6.499233 7.784007 27 C 4.984017 8.138487 11.099446 4.985692 6.997426 28 C 6.068430 10.011736 13.528689 7.449434 8.867683 29 C 6.297452 9.504871 12.327354 6.167236 8.183340 30 C 6.767659 10.373044 13.498188 7.314677 9.055361 31 C 8.187460 11.765473 14.760713 8.550477 10.322596 32 H 2.794332 2.398282 6.086593 3.301219 4.048359 33 H 3.184370 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985031 6.922693 2.503936 5.190613 36 H 4.849246 3.959002 5.445891 3.100992 5.126830 37 H 3.967074 4.683189 7.076456 3.830728 5.918899 38 H 5.103054 4.559034 6.342133 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893362 40 H 6.935883 2.579583 2.610140 5.839554 5.010765 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621640 2.970417 5.773146 4.857762 2.131545 43 H 2.446015 6.798453 11.084626 6.070256 6.574978 44 H 7.890650 6.039071 6.605755 4.672942 3.129695 45 H 4.412253 8.657582 12.627973 6.944590 7.904880 46 H 4.920806 7.549133 10.194631 4.130239 6.439193 47 H 6.764690 10.851697 14.511670 8.464716 9.718576 48 H 7.126543 10.010973 12.470221 6.378745 8.587973 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106396 13.240875 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326635 4.136749 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944188 6.483131 8.876042 2.538357 16 C 5.544025 4.128961 4.244115 12.979154 2.567600 17 C 5.483450 3.639568 4.484904 12.248960 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017485 4.691071 14.269013 3.859426 20 C 6.818598 4.610975 4.911580 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514940 22 C 2.317698 6.442955 7.920008 7.769774 4.745909 23 C 7.395065 5.196105 4.989239 14.525434 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295116 4.068012 26 C 3.741054 8.000918 9.856120 4.835863 6.807457 27 C 2.832077 6.921961 9.040837 4.838398 5.691765 28 C 4.876492 8.934734 10.881926 3.515073 7.930173 29 C 4.216659 7.978915 10.146623 3.516586 6.991812 30 C 5.076007 8.932991 11.023933 2.593316 8.019575 31 C 6.466955 10.101999 12.223042 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138395 33 H 3.082475 2.717793 4.224640 9.601564 2.159531 34 H 4.035310 3.308192 3.924879 11.150337 2.202449 35 H 2.743218 5.334689 7.079579 9.255732 2.812045 36 H 4.020806 5.490300 6.759673 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131646 9.864156 1.932866 39 H 5.239733 3.574732 4.856562 11.537977 2.710731 40 H 7.610664 5.824703 5.182794 15.113568 4.721320 41 H 7.551748 5.214320 5.543815 13.995456 4.712516 42 H 6.455831 3.238475 2.154291 13.229953 3.899652 43 H 3.360469 7.262692 8.639067 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558561 4.908947 45 H 4.100026 8.278261 9.964952 5.639581 7.050792 46 H 2.451627 6.291044 8.454826 5.659160 4.960708 47 H 5.843661 9.823534 11.703374 3.494054 8.888628 48 H 4.848785 8.235668 10.466169 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409696 5.987521 5.400677 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597439 3.470855 4.016450 6.502185 6.177424 26 C 6.158707 6.675987 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111022 5.282632 4.125231 28 C 7.352251 7.845535 9.431809 7.661225 5.971380 29 C 6.580601 7.265822 8.389307 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914588 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740527 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902903 40 H 5.176908 5.056853 3.427819 5.654835 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538485 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810893 7.230938 7.034241 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466473 6.299771 4.475809 3.721169 47 H 8.291782 8.707762 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672669 6.855188 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123584 2.426491 0.000000 21 C 3.395768 4.143440 6.899937 4.112571 4.759190 22 C 6.636803 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554761 4.142136 7.401609 5.146843 4.773821 26 C 9.119105 9.113133 2.504181 10.485559 10.482183 27 C 8.176144 7.607576 2.480498 9.466471 8.969251 28 C 10.328530 10.123750 3.773090 11.685018 11.502490 29 C 9.503014 8.786756 3.757677 10.776235 10.136623 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211329 5.695604 13.160988 12.568344 32 H 2.769712 3.844232 4.308319 3.996550 4.816393 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955271 4.205456 4.691759 4.242661 5.209187 35 H 4.559841 3.784312 4.074287 5.579456 4.945728 36 H 3.379040 2.952140 5.331982 4.161894 3.806078 37 H 4.573953 4.587232 4.289304 5.536639 5.542849 38 H 3.978197 2.870622 4.925268 5.028319 4.182243 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303288 4.635473 7.130852 3.951820 5.138574 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435139 4.670953 8.140081 5.901544 5.186238 45 H 9.208203 9.472911 2.734155 10.582475 10.821007 46 H 7.440798 6.678576 2.669555 8.680560 8.021316 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870589 8.903088 4.627660 11.085672 10.214224 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723742 8.821393 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221766 8.219322 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791407 1.403538 8.225299 28 C 10.090775 4.397875 12.196535 2.425970 10.184662 29 C 9.508983 4.954635 11.033031 2.425551 9.245523 30 C 10.342776 5.214096 12.184408 2.807395 10.184119 31 C 11.612958 6.614132 13.458568 4.231687 11.318552 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768746 6.109637 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996658 4.134081 35 H 6.309737 4.890209 5.711275 4.853406 6.498718 36 H 5.959339 5.810170 4.313413 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299417 7.528086 38 H 3.745300 5.584021 5.077303 5.662172 3.233590 39 H 4.630757 7.201549 3.375299 7.383623 4.210782 40 H 4.574109 8.513537 2.162322 10.004163 5.851619 41 H 5.588256 9.380802 2.143820 9.809152 5.276380 42 H 1.081566 6.844439 4.822642 8.335342 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432726 44 H 3.129542 8.504320 5.764726 8.832265 1.080919 45 H 9.005763 2.708422 11.298717 2.163366 9.506319 46 H 7.777207 4.045942 8.906276 2.146337 7.595056 47 H 10.900046 5.056742 13.176115 3.410039 11.046460 48 H 9.928955 5.899843 11.210771 3.409734 9.468679 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161794 6.871306 6.399481 7.168846 34 H 6.955296 6.571831 8.213744 7.890971 8.637570 35 H 6.225574 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519056 5.390880 7.583131 6.633871 7.641641 38 H 6.927636 5.443329 7.822251 6.537967 7.659995 39 H 8.748914 7.038408 9.653256 8.127758 9.384959 40 H 11.153725 10.296063 12.400279 11.631963 12.629326 41 H 11.172890 9.499178 12.119617 10.589286 11.862302 42 H 9.255660 8.802792 10.448100 10.048121 10.819047 43 H 2.899501 4.318191 4.233325 5.311759 5.286022 44 H 9.878183 8.704719 10.699658 9.622150 10.589360 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323298 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844300 4.030105 2.545931 3.488702 3.450562 39 H 10.542759 4.290549 4.498924 4.655664 3.447040 40 H 13.988727 4.534112 6.139671 4.712855 6.466363 41 H 13.013029 5.789953 6.570627 6.213114 5.494927 42 H 12.133748 4.677718 3.659833 2.547631 6.693046 43 H 6.614759 5.160042 4.578958 5.160186 5.955494 44 H 11.640438 6.868877 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837649 6.879641 6.722816 46 H 4.597807 5.565693 4.765186 6.144760 3.667605 47 H 2.672106 8.948540 7.712241 9.010733 8.191812 48 H 2.672910 8.043443 6.955027 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081216 4.623947 2.399955 0.000000 40 H 4.984016 6.207750 6.003290 4.952618 0.000000 41 H 4.463302 6.231765 4.737226 2.503025 4.298581 42 H 6.173219 6.984111 4.554733 5.285816 4.175737 43 H 6.857831 5.701226 6.556694 8.253485 9.349844 44 H 7.131562 8.289167 3.756420 4.580513 6.634640 45 H 8.023235 6.800249 7.375096 9.220793 11.163543 46 H 5.405850 4.700763 4.634034 6.056385 9.559683 47 H 9.731611 8.533189 8.814928 10.696012 13.291149 48 H 7.733391 6.992162 6.707750 8.142548 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419717 7.490145 0.000000 44 H 5.487890 4.162592 9.281934 0.000000 45 H 11.585917 9.171740 2.222612 10.194670 0.000000 46 H 8.502177 8.314994 4.795159 8.049601 4.295394 47 H 13.159662 11.215453 4.679585 11.567088 2.457524 48 H 10.561621 10.547252 6.336933 9.744512 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933553 0.0608058 0.0595341 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58805 -24.55137 -24.53975 -18.99484 -14.29370 Alpha occ. eigenvalues -- -14.23121 -14.20309 -14.19507 -14.19104 -10.16834 Alpha occ. eigenvalues -- -10.16470 -10.15554 -10.14098 -10.14015 -10.12698 Alpha occ. eigenvalues -- -10.12142 -10.11774 -10.11269 -10.10767 -10.10574 Alpha occ. eigenvalues -- -10.10053 -10.10032 -10.09336 -10.09171 -10.08936 Alpha occ. eigenvalues -- -10.08756 -10.08753 -10.08667 -10.08159 -10.08098 Alpha occ. eigenvalues -- -10.06175 -7.94214 -5.85350 -5.84950 -5.84557 Alpha occ. eigenvalues -- -1.22205 -1.21437 -1.05868 -1.01535 -0.94477 Alpha occ. eigenvalues -- -0.88668 -0.86760 -0.84889 -0.84278 -0.82351 Alpha occ. eigenvalues -- -0.79721 -0.78007 -0.76862 -0.74377 -0.73637 Alpha occ. eigenvalues -- -0.73485 -0.71497 -0.69898 -0.64406 -0.62897 Alpha occ. eigenvalues -- -0.60936 -0.60716 -0.60242 -0.59544 -0.57834 Alpha occ. eigenvalues -- -0.56882 -0.55807 -0.53384 -0.52684 -0.51443 Alpha occ. eigenvalues -- -0.51312 -0.50745 -0.48800 -0.48589 -0.46900 Alpha occ. eigenvalues -- -0.46588 -0.45113 -0.44515 -0.44213 -0.43452 Alpha occ. eigenvalues -- -0.42883 -0.42552 -0.42159 -0.41440 -0.41213 Alpha occ. eigenvalues -- -0.40679 -0.40449 -0.40141 -0.39885 -0.39306 Alpha occ. eigenvalues -- -0.38371 -0.37703 -0.37274 -0.36416 -0.35899 Alpha occ. eigenvalues -- -0.34814 -0.34560 -0.34079 -0.33662 -0.33317 Alpha occ. eigenvalues -- -0.33161 -0.33017 -0.32524 -0.32360 -0.32025 Alpha occ. eigenvalues -- -0.30277 -0.30079 -0.28285 -0.28095 -0.26457 Alpha occ. eigenvalues -- -0.26201 -0.26050 -0.25577 -0.25304 -0.24861 Alpha occ. eigenvalues -- -0.24575 -0.23208 -0.21405 Alpha virt. eigenvalues -- -0.08932 -0.05986 -0.04548 -0.04295 -0.03633 Alpha virt. eigenvalues -- -0.03377 -0.01609 0.00572 0.00730 0.01009 Alpha virt. eigenvalues -- 0.05430 0.06210 0.07509 0.07866 0.08719 Alpha virt. eigenvalues -- 0.09872 0.10374 0.10478 0.10980 0.11379 Alpha virt. eigenvalues -- 0.12229 0.12391 0.13115 0.13381 0.14294 Alpha virt. eigenvalues -- 0.14593 0.14940 0.15039 0.15259 0.16251 Alpha virt. eigenvalues -- 0.16685 0.17033 0.17759 0.18548 0.19004 Alpha virt. eigenvalues -- 0.19405 0.19652 0.19942 0.20803 0.21724 Alpha virt. eigenvalues -- 0.22497 0.22894 0.23581 0.24521 0.25197 Alpha virt. eigenvalues -- 0.27120 0.28291 0.28510 0.29211 0.30307 Alpha virt. eigenvalues -- 0.31421 0.31688 0.32054 0.33568 0.34553 Alpha virt. eigenvalues -- 0.36026 0.36723 0.37270 0.38068 0.39370 Alpha virt. eigenvalues -- 0.40359 0.41502 0.42626 0.43570 0.46368 Alpha virt. eigenvalues -- 0.47197 0.48324 0.49148 0.49533 0.49983 Alpha virt. eigenvalues -- 0.50313 0.50651 0.50890 0.51926 0.52368 Alpha virt. eigenvalues -- 0.52700 0.53260 0.54067 0.54229 0.54930 Alpha virt. eigenvalues -- 0.55141 0.55923 0.56385 0.56850 0.56991 Alpha virt. eigenvalues -- 0.57024 0.57522 0.57807 0.58298 0.59186 Alpha virt. eigenvalues -- 0.59324 0.59638 0.60404 0.60560 0.61496 Alpha virt. eigenvalues -- 0.62175 0.62687 0.63225 0.63767 0.64022 Alpha virt. eigenvalues -- 0.64233 0.64559 0.65254 0.65364 0.66089 Alpha virt. eigenvalues -- 0.67165 0.68357 0.69816 0.70215 0.71274 Alpha virt. eigenvalues -- 0.71538 0.71816 0.72562 0.73076 0.73288 Alpha virt. eigenvalues -- 0.74830 0.75396 0.76191 0.76487 0.76687 Alpha virt. eigenvalues -- 0.76814 0.77224 0.78364 0.78807 0.79150 Alpha virt. eigenvalues -- 0.80084 0.80428 0.80484 0.80782 0.80924 Alpha virt. eigenvalues -- 0.81826 0.82166 0.83438 0.83669 0.84223 Alpha virt. eigenvalues -- 0.84606 0.85057 0.85635 0.85921 0.86268 Alpha virt. eigenvalues -- 0.86951 0.87377 0.87712 0.88199 0.88765 Alpha virt. eigenvalues -- 0.90001 0.91604 0.91880 0.92712 0.93255 Alpha virt. eigenvalues -- 0.93594 0.95256 0.95409 0.95585 0.97291 Alpha virt. eigenvalues -- 0.97800 0.99135 0.99717 1.00436 1.01232 Alpha virt. eigenvalues -- 1.02360 1.02892 1.04558 1.05921 1.08116 Alpha virt. eigenvalues -- 1.08436 1.10317 1.10815 1.11794 1.12597 Alpha virt. eigenvalues -- 1.13890 1.14589 1.15437 1.16126 1.16802 Alpha virt. eigenvalues -- 1.17356 1.18131 1.19099 1.19876 1.20456 Alpha virt. eigenvalues -- 1.20982 1.22047 1.22833 1.23453 1.24984 Alpha virt. eigenvalues -- 1.26201 1.26730 1.28251 1.28786 1.30113 Alpha virt. eigenvalues -- 1.30450 1.30740 1.31258 1.32394 1.32944 Alpha virt. eigenvalues -- 1.33281 1.33895 1.34359 1.35228 1.35674 Alpha virt. eigenvalues -- 1.36016 1.36486 1.37096 1.38339 1.39612 Alpha virt. eigenvalues -- 1.40560 1.41105 1.41520 1.42780 1.44165 Alpha virt. eigenvalues -- 1.44587 1.45899 1.47343 1.47996 1.48377 Alpha virt. eigenvalues -- 1.49720 1.50978 1.52489 1.52824 1.54532 Alpha virt. eigenvalues -- 1.57239 1.57753 1.59064 1.60063 1.61530 Alpha virt. eigenvalues -- 1.62701 1.63626 1.64854 1.67516 1.69266 Alpha virt. eigenvalues -- 1.70452 1.71768 1.72932 1.73114 1.74085 Alpha virt. eigenvalues -- 1.74433 1.74959 1.75745 1.76797 1.78092 Alpha virt. eigenvalues -- 1.78383 1.78666 1.78889 1.79671 1.80646 Alpha virt. eigenvalues -- 1.80832 1.81191 1.82814 1.83776 1.84182 Alpha virt. eigenvalues -- 1.85257 1.85723 1.86252 1.87245 1.88323 Alpha virt. eigenvalues -- 1.89379 1.89968 1.90455 1.91064 1.91763 Alpha virt. eigenvalues -- 1.91911 1.92154 1.92524 1.92998 1.94581 Alpha virt. eigenvalues -- 1.94921 1.96689 1.96815 1.97030 1.97835 Alpha virt. eigenvalues -- 1.98696 1.99522 2.01535 2.02209 2.03184 Alpha virt. eigenvalues -- 2.03955 2.04154 2.04866 2.05244 2.06370 Alpha virt. eigenvalues -- 2.07739 2.07893 2.08820 2.09284 2.10191 Alpha virt. eigenvalues -- 2.10938 2.11317 2.13132 2.13722 2.14384 Alpha virt. eigenvalues -- 2.17585 2.18579 2.20235 2.21014 2.22237 Alpha virt. 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0.000000 0.000000 0.000001 2 F 0.000000 0.000002 -0.000022 -0.000664 0.000001 0.001600 3 F 0.000000 0.000000 -0.000024 -0.001469 -0.000871 -0.000000 4 O 0.000165 0.283689 0.017847 0.000000 0.000004 0.000001 5 N 0.000001 -0.006319 0.000037 -0.000000 -0.000001 -0.044102 6 N 0.000053 -0.000028 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.043335 -0.000027 0.000000 -0.000001 0.002625 8 N 0.000000 0.000231 -0.000001 -0.000000 0.000000 -0.026540 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004548 -0.022000 -0.009679 -0.000079 -0.000090 -0.000067 11 C -0.031486 0.006641 -0.000004 0.000002 0.000001 0.000008 12 C -0.000056 -0.007452 0.000506 0.000000 0.000001 0.002079 13 C -0.000030 -0.001319 -0.037181 0.003208 0.002318 -0.000047 14 C 0.389012 -0.000058 0.000264 0.000000 -0.000001 -0.000000 15 C -0.003201 -0.000084 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000023 0.000038 0.003671 -0.027882 0.000529 -0.000668 17 C 0.000020 0.000226 0.370662 0.000103 -0.026708 -0.000000 18 C -0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000226 0.363498 0.004139 -0.000053 20 C 0.000002 -0.000056 -0.025621 0.004041 0.372584 0.000006 21 C 0.000000 0.000860 -0.000004 -0.000001 -0.000000 0.391741 22 C -0.000034 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001946 -0.025384 -0.033044 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000235 0.000024 -0.000000 0.000001 0.006103 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.004548 -0.000188 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000136 -0.000018 -0.000000 -0.000000 -0.000087 34 H -0.000009 0.000140 -0.000032 -0.000002 -0.000000 0.000703 35 H -0.027011 -0.000150 0.000027 -0.000000 -0.000000 0.000000 36 H -0.027419 -0.000043 -0.000069 -0.000001 -0.000003 -0.000000 37 H 0.560258 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.345298 -0.000997 0.000000 0.000002 -0.000016 39 H 0.000007 -0.000997 0.520017 0.000013 -0.003820 0.000000 40 H 0.000000 0.000000 0.000013 0.494897 -0.000122 0.000015 41 H 0.000000 0.000002 -0.003820 -0.000122 0.511995 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.474759 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000001 -0.000002 -0.000000 -0.000000 -0.000095 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.031114 -0.000000 -0.000027 0.000085 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000097 -0.000000 -0.000000 5 N 0.000000 0.004667 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003714 0.000000 -0.000015 0.014071 0.000001 -0.000004 7 N 0.000000 -0.047158 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039191 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000740 0.000713 10 C 0.000000 0.000005 -0.000000 0.000001 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000041 0.000000 0.000000 12 C 0.000001 -0.000131 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000016 -0.000000 -0.000000 15 C 0.002905 -0.000000 -0.000001 -0.000317 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006697 0.000000 -0.008818 -0.008799 -0.000146 -0.000132 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006357 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363932 -0.000000 0.003831 0.000552 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004257 0.000000 -0.035067 -0.035040 0.001487 0.001550 25 C 0.000000 0.404842 0.000000 -0.000000 0.000000 0.000000 26 C 0.001697 -0.000000 0.369906 0.003753 -0.026358 0.000478 27 C -0.000193 -0.000000 0.004151 0.374902 0.000518 -0.025982 28 C 0.000076 -0.000000 -0.029640 0.000495 0.375124 0.003440 29 C 0.000001 -0.000000 0.000553 -0.031956 0.003360 0.375898 30 C -0.000001 0.000000 0.002528 0.002482 -0.035698 -0.036638 31 C 0.000000 0.000000 -0.000180 -0.000150 -0.003497 -0.003743 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000005 -0.000000 0.000003 0.000000 -0.000000 34 H 0.000000 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000157 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.476266 -0.000000 0.000521 -0.000006 0.000001 0.000000 44 H -0.000000 0.495355 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000521 -0.000000 0.555348 -0.000151 -0.004028 0.000018 46 H -0.000006 -0.000000 -0.000151 0.509921 0.000016 -0.003591 47 H 0.000001 -0.000000 -0.004028 0.000016 0.513624 -0.000145 48 H 0.000000 0.000000 0.000018 -0.003591 -0.000145 0.512192 Mulliken charges: 1 1 S 0.277152 2 F -0.335700 3 F -0.325275 4 O -0.609771 5 N -0.265139 6 N -0.472751 7 N -0.334215 8 N -0.499812 9 N -0.506788 10 C 0.295397 11 C -0.121492 12 C -0.105043 13 C -0.021580 14 C -0.377682 15 C 0.062085 16 C 0.380867 17 C -0.151638 18 C 0.294141 19 C -0.282155 20 C -0.214905 21 C 0.251975 22 C -0.406718 23 C 0.427585 24 C 0.066245 25 C 0.210138 26 C -0.158601 27 C -0.151759 28 C -0.136594 29 C -0.131440 30 C 0.063567 31 C 0.263689 32 H 0.134602 33 H 0.179521 34 H 0.157971 35 H 0.164980 36 H 0.130263 37 H 0.139253 38 H 0.358339 39 H 0.162294 40 H 0.189824 41 H 0.173085 42 H 0.192038 43 H 0.193196 44 H 0.175333 45 H 0.141073 46 H 0.173500 47 H 0.175000 48 H 0.175943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277152 2 F -0.335700 3 F -0.325275 4 O -0.251431 5 N -0.265139 6 N -0.472751 7 N -0.334215 8 N -0.499812 9 N -0.506788 10 C 0.295397 11 C 0.013110 12 C 0.232450 13 C -0.021580 14 C 0.056814 15 C 0.062085 16 C 0.380867 17 C 0.010656 18 C 0.294141 19 C -0.092331 20 C -0.041820 21 C 0.444013 22 C -0.213523 23 C 0.427585 24 C 0.066245 25 C 0.385471 26 C -0.017528 27 C 0.021742 28 C 0.038406 29 C 0.044503 30 C 0.063567 31 C 0.263689 Electronic spatial extent (au): = 17522.1761 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9256 Y= -2.5451 Z= 4.2400 Tot= 6.9798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0272 YY= -188.0292 ZZ= -167.9337 XY= -0.5608 XZ= 25.2852 YZ= -4.3774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6972 YY= 14.3008 ZZ= 34.3963 XY= -0.5608 XZ= 25.2852 YZ= -4.3774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -612.4726 YYY= 27.1496 ZZZ= -44.0057 XYY= 8.5208 XXY= -101.7929 XXZ= 207.6999 XZZ= -26.9016 YZZ= 15.9629 YYZ= -38.8381 XYZ= 29.3759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26165.1110 YYYY= -2558.0672 ZZZZ= -2014.6264 XXXY= -74.3091 XXXZ= 1761.7773 YYYX= 510.8066 YYYZ= -21.1313 ZZZX= 95.0414 ZZZY= 68.8516 XXYY= -3810.9884 XXZZ= -3501.7041 YYZZ= -787.7197 XXYZ= 21.8445 YYXZ= 67.7969 ZZXY= 53.7106 N-N= 3.103377996733D+03 E-N=-1.040912263722D+04 KE= 1.783686183250D+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=carbontetrachloride)\\gaussian input\\0,1\S ,0.7487704444,-1.4740875738,2.5918390884\F,-3.5565532755,-1.0101462925 ,1.7351241331\F,-6.9559853087,-0.9926036889,-1.4922818905\O,-0.8103480 988,0.3758691026,-1.2151563217\N,-2.2342050093,1.9985357008,0.84802763 84\N,1.5953197116,-1.0308132911,0.2018733424\N,-2.0169094388,2.7821743 815,-0.2429068714\N,-3.9100312681,3.4197118306,0.8359749093\N,8.776988 8328,0.6260656895,-1.724458956\C,-1.5206863959,-0.15389584,-0.11812071 51\C,-0.8454230393,-1.511496102,0.2430559731\C,-1.4087112926,0.8296562 751,1.0693220498\C,-2.9869753845,-0.3907764016,-0.4834339916\C,-0.7564 626601,-2.4183015036,-0.9795591129\C,0.5110605005,-1.3220707523,0.8568 816331\C,-3.9387210896,-0.8064796465,0.4473980505\C,-3.4447162397,-0.1 881969813,-1.7871607173\C,2.6817391558,-0.9025616266,1.038561439\C,-5. 2736835079,-1.0150768813,0.1436940846\C,-4.773783239,-0.3862770197,-2. 1459713086\C,-3.3702246757,2.3845882544,1.4598875684\C,2.405881324,-1. 1053969728,2.3719314049\C,-5.6678532492,-0.7973240581,-1.168814374\C,3 .9890006873,-0.5764700375,0.4656866426\C,-3.0506840551,3.6146799433,-0 .1933735161\C,5.1372127711,-0.4668713199,1.2660403395\C,4.1107967237,- 0.3659783714,-0.9166224745\C,6.3660934393,-0.15824626,0.7103257293\C,5 .3358147072,-0.0570660792,-1.4835717232\C,6.4769995729,0.049793231,-0. 6741042414\C,7.7400477467,0.3664878131,-1.2511847252\H,-1.4899864896,- 1.9780263621,0.9973793825\H,-0.3653083251,1.1447719367,1.1633388741\H, -1.72659067,0.376679351,2.0095242258\H,-0.1069793688,-1.9707802244,-1. 7330390159\H,-1.7452183766,-2.5738211077,-1.4188707668\H,-0.3455859862 ,-3.3920267232,-0.703850403\H,-1.0529997413,1.316758666,-1.2819143689\ H,-2.7219455988,0.1283055433,-2.5317079792\H,-5.9769422551,-1.33262497 98,0.9032744691\H,-5.1183909469,-0.226945364,-3.1609795577\H,-3.747895 3999,1.8907074343,2.3448908641\H,3.0781237258,-1.0667670216,3.21729241 6\H,-3.1761333095,4.3955971633,-0.930134058\H,5.0715056082,-0.62701652 95,2.3380597042\H,3.2240348549,-0.448709026,-1.5356292724\H,7.24760430 86,-0.0766581375,1.3374970019\H,5.4205375809,0.1039488594,-2.553256602 8\\Version=ES64L-G16RevA.03\HF=-1795.2814112\RMSD=4.380e-09\RMSF=2.408 e-06\Dipole=-1.9378984,-1.001328,1.6681552\Quadrupole=-36.2051396,10.6 323179,25.5728216,-0.4169571,18.7989004,-3.2544997\PG=C01 [X(C22H17F2N 5O1S1)]\\@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 11 hours 3 minutes 23.0 seconds. Elapsed time: 0 days 2 hours 46 minutes 5.8 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 06:10:44 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-46822.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7487704444,-1.4740875738,2.5918390884 F,0,-3.5565532755,-1.0101462925,1.7351241331 F,0,-6.9559853087,-0.9926036889,-1.4922818905 O,0,-0.8103480988,0.3758691026,-1.2151563217 N,0,-2.2342050093,1.9985357008,0.8480276384 N,0,1.5953197116,-1.0308132911,0.2018733424 N,0,-2.0169094388,2.7821743815,-0.2429068714 N,0,-3.9100312681,3.4197118306,0.8359749093 N,0,8.7769888328,0.6260656895,-1.724458956 C,0,-1.5206863959,-0.15389584,-0.1181207151 C,0,-0.8454230393,-1.511496102,0.2430559731 C,0,-1.4087112926,0.8296562751,1.0693220498 C,0,-2.9869753845,-0.3907764016,-0.4834339916 C,0,-0.7564626601,-2.4183015036,-0.9795591129 C,0,0.5110605005,-1.3220707523,0.8568816331 C,0,-3.9387210896,-0.8064796465,0.4473980505 C,0,-3.4447162397,-0.1881969813,-1.7871607173 C,0,2.6817391558,-0.9025616266,1.038561439 C,0,-5.2736835079,-1.0150768813,0.1436940846 C,0,-4.773783239,-0.3862770197,-2.1459713086 C,0,-3.3702246757,2.3845882544,1.4598875684 C,0,2.405881324,-1.1053969728,2.3719314049 C,0,-5.6678532492,-0.7973240581,-1.168814374 C,0,3.9890006873,-0.5764700375,0.4656866426 C,0,-3.0506840551,3.6146799433,-0.1933735161 C,0,5.1372127711,-0.4668713199,1.2660403395 C,0,4.1107967237,-0.3659783714,-0.9166224745 C,0,6.3660934393,-0.15824626,0.7103257293 C,0,5.3358147072,-0.0570660792,-1.4835717232 C,0,6.4769995729,0.049793231,-0.6741042414 C,0,7.7400477467,0.3664878131,-1.2511847252 H,0,-1.4899864896,-1.9780263621,0.9973793825 H,0,-0.3653083251,1.1447719367,1.1633388741 H,0,-1.72659067,0.376679351,2.0095242258 H,0,-0.1069793688,-1.9707802244,-1.7330390159 H,0,-1.7452183766,-2.5738211077,-1.4188707668 H,0,-0.3455859862,-3.3920267232,-0.703850403 H,0,-1.0529997413,1.316758666,-1.2819143689 H,0,-2.7219455988,0.1283055433,-2.5317079792 H,0,-5.9769422551,-1.3326249798,0.9032744691 H,0,-5.1183909469,-0.226945364,-3.1609795577 H,0,-3.7478953999,1.8907074343,2.3448908641 H,0,3.0781237258,-1.0667670216,3.217292416 H,0,-3.1761333095,4.3955971633,-0.930134058 H,0,5.0715056082,-0.6270165295,2.3380597042 H,0,3.2240348549,-0.448709026,-1.5356292724 H,0,7.2476043086,-0.0766581375,1.3374970019 H,0,5.4205375809,0.1039488594,-2.5532566028 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7578 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7118 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3586 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3424 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4102 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3607 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.448 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3468 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2998 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3772 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3282 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3237 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.355 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.169 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5587 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5459 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5296 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5009 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0964 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.094 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.091 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3947 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3965 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0908 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3849 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3908 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0849 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3766 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4641 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3876 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3868 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0816 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0808 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4039 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4035 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0809 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3836 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0859 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3847 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0846 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4044 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0849 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4032 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.085 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4243 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.1685 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.9018 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7616 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.503 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.0022 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8853 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.9336 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2368 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8122 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7861 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.809 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.168 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.6186 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5739 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 110.9444 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1097 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9826 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5026 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.4446 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.677 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7872 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9259 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5038 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5631 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1288 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8706 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7481 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.9783 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2722 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.1584 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7379 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4706 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.6235 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4294 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3541 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8262 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9958 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1763 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0343 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1577 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8042 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2355 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.6877 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.0757 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6217 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.1687 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2096 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2337 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0929 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6733 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4579 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6392 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9029 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.7319 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3695 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.8966 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4962 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6204 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.8809 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5334 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4705 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9961 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.6409 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.7531 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.6061 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.5785 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.18 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.2394 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9886 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.119 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8922 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8943 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.6659 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.4397 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9436 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4151 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.6413 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.0177 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3849 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.5974 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5498 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1583 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2919 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.977 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0211 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4345 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.1205 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3873 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.8482 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.1613 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.2658 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 76.4944 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1235 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9764 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.3266 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0229 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.8401 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7568 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.8937 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0765 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3745 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.1118 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3303 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.1559 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3486 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.1846 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.04 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.9428 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.3053 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.1815 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0922 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4214 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4782 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9533 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.3927 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.6832 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.1046 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.3859 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.3101 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.9022 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.7192 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.205 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.9927 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.6428 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.9247 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.2475 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.5875 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.845 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.4778 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.2605 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.828 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.8492 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.6289 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.9278 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.7284 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.7149 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.9232 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.6335 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.1228 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.0592 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1082 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.8639 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.954 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.9051 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.2758 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5422 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5068 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.2718 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.2301 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4064 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 47.0917 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -13.9215 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.5766 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0944 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.3562 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4817 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2199 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.527 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.8623 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0572 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.5535 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.5053 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.3525 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2307 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6271 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0812 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9486 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6828 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3469 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2881 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.6922 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.6067 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2026 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -178.361 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 1.632 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 1.5295 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -178.4776 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.956 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0771 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1871 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7799 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8952 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0714 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0755 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9578 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.9884 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.1334 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0046 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.8596 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.965 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1119 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0281 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.895 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0262 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9505 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.8306 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.0937 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0206 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.996 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9012 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0822 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0337 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9406 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9586 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0157 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0105 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9638 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.973 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0527 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 0.748770 -1.474088 2.591839 2 9 0 -3.556553 -1.010146 1.735124 3 9 0 -6.955985 -0.992604 -1.492282 4 8 0 -0.810348 0.375869 -1.215156 5 7 0 -2.234205 1.998536 0.848028 6 7 0 1.595320 -1.030813 0.201873 7 7 0 -2.016909 2.782174 -0.242907 8 7 0 -3.910031 3.419712 0.835975 9 7 0 8.776989 0.626066 -1.724459 10 6 0 -1.520686 -0.153896 -0.118121 11 6 0 -0.845423 -1.511496 0.243056 12 6 0 -1.408711 0.829656 1.069322 13 6 0 -2.986975 -0.390776 -0.483434 14 6 0 -0.756463 -2.418302 -0.979559 15 6 0 0.511061 -1.322071 0.856882 16 6 0 -3.938721 -0.806480 0.447398 17 6 0 -3.444716 -0.188197 -1.787161 18 6 0 2.681739 -0.902562 1.038561 19 6 0 -5.273684 -1.015077 0.143694 20 6 0 -4.773783 -0.386277 -2.145971 21 6 0 -3.370225 2.384588 1.459888 22 6 0 2.405881 -1.105397 2.371931 23 6 0 -5.667853 -0.797324 -1.168814 24 6 0 3.989001 -0.576470 0.465687 25 6 0 -3.050684 3.614680 -0.193374 26 6 0 5.137213 -0.466871 1.266040 27 6 0 4.110797 -0.365978 -0.916622 28 6 0 6.366093 -0.158246 0.710326 29 6 0 5.335815 -0.057066 -1.483572 30 6 0 6.477000 0.049793 -0.674104 31 6 0 7.740048 0.366488 -1.251185 32 1 0 -1.489986 -1.978026 0.997379 33 1 0 -0.365308 1.144772 1.163339 34 1 0 -1.726591 0.376679 2.009524 35 1 0 -0.106979 -1.970780 -1.733039 36 1 0 -1.745218 -2.573821 -1.418871 37 1 0 -0.345586 -3.392027 -0.703850 38 1 0 -1.053000 1.316759 -1.281914 39 1 0 -2.721946 0.128306 -2.531708 40 1 0 -5.976942 -1.332625 0.903274 41 1 0 -5.118391 -0.226945 -3.160980 42 1 0 -3.747895 1.890707 2.344891 43 1 0 3.078124 -1.066767 3.217292 44 1 0 -3.176133 4.395597 -0.930134 45 1 0 5.071506 -0.627017 2.338060 46 1 0 3.224035 -0.448709 -1.535629 47 1 0 7.247604 -0.076658 1.337497 48 1 0 5.420538 0.103949 -2.553257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414183 0.000000 3 F 8.733564 4.687494 0.000000 4 O 4.510699 4.262257 6.302251 0.000000 5 N 4.898789 3.404073 6.059635 2.986159 0.000000 6 N 2.573922 5.375228 8.717594 3.126334 4.925417 7 N 5.813823 4.545856 6.340691 2.862056 1.360678 8 N 6.981172 4.533989 5.845267 4.804181 2.197335 9 N 9.353789 12.913643 15.817727 9.604115 11.390687 10 C 3.773224 2.883129 5.668706 1.410219 2.464856 11 C 2.838950 3.134940 6.373352 2.385322 3.822961 12 C 3.504286 2.905407 6.376103 2.404746 1.447995 13 C 4.958494 2.372770 4.139204 2.420923 2.836947 14 C 3.989004 4.146434 6.381973 2.804603 5.003224 15 C 1.757752 4.173019 7.834787 2.987049 4.308479 16 C 5.197779 1.358591 3.591780 3.734803 3.306658 17 C 6.197942 3.618646 3.614282 2.754134 3.631990 18 C 2.544736 6.277983 9.964889 4.348368 5.711320 19 C 6.517212 2.341198 2.346713 4.868528 4.337785 20 C 7.357226 4.115065 2.357318 4.141992 4.593563 21 C 5.756458 3.410967 5.742683 4.212337 1.346830 22 C 1.711814 5.997101 10.128643 5.040385 5.786802 23 C 7.468171 3.596629 1.342404 4.997388 4.865637 24 C 3.978107 7.663872 11.126524 5.173580 6.745749 25 C 6.934610 5.036271 6.177832 4.068543 2.088798 26 C 4.693682 8.723345 12.414917 6.499233 7.784007 27 C 4.984017 8.138487 11.099446 4.985692 6.997426 28 C 6.068430 10.011736 13.528689 7.449434 8.867683 29 C 6.297452 9.504871 12.327354 6.167236 8.183340 30 C 6.767659 10.373044 13.498188 7.314677 9.055361 31 C 8.187460 11.765473 14.760713 8.550477 10.322596 32 H 2.794332 2.398282 6.086593 3.301219 4.048359 33 H 3.184370 3.892898 7.420089 2.538998 2.078728 34 H 3.145130 2.312432 6.440819 3.352322 2.058437 35 H 4.436618 4.985031 6.922693 2.503936 5.190613 36 H 4.849246 3.959002 5.445891 3.100992 5.126830 37 H 3.967074 4.683189 7.076456 3.830728 5.918899 38 H 5.103054 4.559034 6.342133 0.973966 2.529174 39 H 6.392517 4.494274 4.501548 2.334267 3.893362 40 H 6.935883 2.579583 2.610140 5.839554 5.010765 41 H 8.311069 5.198516 2.597602 4.765380 5.416958 42 H 5.621640 2.970417 5.773146 4.857762 2.131545 43 H 2.446015 6.798453 11.084626 6.070256 6.574978 44 H 7.890650 6.039071 6.605755 4.672942 3.129695 45 H 4.412253 8.657582 12.627973 6.944590 7.904880 46 H 4.920806 7.549133 10.194631 4.130239 6.439193 47 H 6.764690 10.851697 14.511670 8.464716 9.718576 48 H 7.126543 10.010973 12.470221 6.378745 8.587973 6 7 8 9 10 6 N 0.000000 7 N 5.271139 0.000000 8 N 7.107612 2.270319 0.000000 9 N 7.617898 11.106396 13.240875 0.000000 10 C 3.252826 2.980322 4.403401 10.451353 0.000000 11 C 2.487966 4.477069 5.836111 10.051423 1.558688 12 C 3.638409 2.429851 3.608246 10.563860 1.545941 13 C 4.677256 3.326635 4.136749 11.872867 1.529565 14 C 2.975195 5.401512 6.879212 10.035424 2.540403 15 C 1.299802 4.944188 6.483131 8.876042 2.538357 16 C 5.544025 4.128961 4.244115 12.979154 2.567600 17 C 5.483450 3.639568 4.484904 12.248960 2.547305 18 C 1.377245 6.107106 7.885083 6.864623 4.422533 19 C 6.869268 5.017485 4.691071 14.269013 3.859426 20 C 6.818598 4.610975 4.911580 13.595070 3.840419 21 C 6.156639 2.211119 1.323684 12.680192 3.514940 22 C 2.317698 6.442955 7.920008 7.769774 4.745909 23 C 7.395065 5.196105 4.989239 14.525434 4.326309 24 C 2.450660 6.917626 8.860095 5.400709 5.556622 25 C 6.581959 1.328235 1.355009 12.295116 4.068012 26 C 3.741054 8.000918 9.856120 4.835863 6.807457 27 C 2.832077 6.921961 9.040837 4.838398 5.691765 28 C 4.876492 8.934734 10.881926 3.515073 7.930173 29 C 4.216659 7.978915 10.146623 3.516586 6.991812 30 C 5.076007 8.932991 11.023933 2.593316 8.019575 31 C 6.466955 10.101999 12.223042 1.169024 9.344294 32 H 3.324027 4.947269 5.917622 10.936201 2.138395 33 H 3.082475 2.717793 4.224640 9.601564 2.159531 34 H 4.035310 3.308192 3.924879 11.150337 2.202449 35 H 2.743218 5.334689 7.079579 9.255732 2.812045 36 H 4.020806 5.490300 6.759673 11.002250 2.756520 37 H 3.187911 6.412999 7.840671 10.020383 3.494200 38 H 3.837488 2.038652 4.131646 9.864156 1.932866 39 H 5.239733 3.574732 4.856562 11.537977 2.710731 40 H 7.610664 5.824703 5.182794 15.113568 4.721320 41 H 7.551748 5.214320 5.543815 13.995456 4.712516 42 H 6.455831 3.238475 2.154291 13.229953 3.899652 43 H 3.360469 7.262692 8.639067 7.730695 5.753900 44 H 7.313968 2.102193 2.147114 12.558561 4.908947 45 H 4.100026 8.278261 9.964952 5.639581 7.050792 46 H 2.451627 6.291044 8.454826 5.659160 4.960708 47 H 5.843661 9.823534 11.703374 3.494054 8.888628 48 H 4.848785 8.235668 10.466169 3.496466 7.360500 11 12 13 14 15 11 C 0.000000 12 C 2.545782 0.000000 13 C 2.523895 2.528127 0.000000 14 C 1.524794 3.895199 3.054863 0.000000 15 C 1.500904 2.891467 3.860053 2.486132 0.000000 16 C 3.179197 3.076472 1.394660 3.841998 4.498229 17 C 3.553762 3.652511 1.396520 3.585010 4.891298 18 C 3.666675 4.442219 5.891750 4.265151 2.218297 19 C 4.457106 4.381534 2.451953 4.861689 5.836621 20 C 4.733454 4.810438 2.440642 4.650646 6.149993 21 C 4.799456 2.533355 3.409696 5.987521 5.400677 22 C 3.907430 4.471279 6.143834 4.791307 2.435707 23 C 5.075357 5.079036 2.796808 5.175436 6.523632 24 C 4.929046 5.610424 7.042695 5.291550 3.578411 25 C 5.597439 3.470855 4.016450 6.502185 6.177424 26 C 6.158707 6.675987 8.310769 6.601985 4.722294 27 C 5.217392 5.986525 7.111022 5.282632 4.125231 28 C 7.352251 7.845535 9.431809 7.661225 5.971380 29 C 6.580601 7.265822 8.389307 6.553267 5.509647 30 C 7.542989 8.113702 9.476143 7.649037 6.310179 31 C 8.914588 9.449818 10.781091 8.945363 7.717087 32 H 1.096411 2.809780 2.636882 2.154109 2.110499 33 H 2.851875 1.093996 3.455851 4.176183 2.635764 34 H 2.731680 1.090970 2.896964 4.205673 3.036679 35 H 2.158979 4.170153 3.514584 1.090796 2.740527 36 H 2.167987 4.229421 2.680053 1.093078 3.440454 37 H 2.163993 4.700743 4.004126 1.092234 2.730283 38 H 3.219883 2.427367 2.700650 3.758993 3.739539 39 H 3.729558 3.896652 2.129581 3.571764 4.902903 40 H 5.176908 5.056853 3.427819 5.654835 6.488177 41 H 5.612110 5.724822 3.426226 5.346686 7.002373 42 H 4.941361 2.867872 3.712626 6.210330 5.538485 43 H 4.943489 5.323710 7.137070 5.843309 3.496646 44 H 6.457735 4.453935 4.810893 7.230938 7.034241 45 H 6.338879 6.762012 8.541414 6.941218 4.845064 46 H 4.566588 5.466473 6.299771 4.475809 3.721169 47 H 8.291782 8.707762 10.400052 8.655468 6.867537 48 H 7.049205 7.764558 8.672669 6.855188 6.145367 16 17 18 19 20 16 C 0.000000 17 C 2.370563 0.000000 18 C 6.647496 6.784429 0.000000 19 C 1.384873 2.785148 8.006385 0.000000 20 C 2.756712 1.390827 8.123584 2.426491 0.000000 21 C 3.395768 4.143440 6.899937 4.112571 4.759190 22 C 6.636803 7.236629 1.376632 7.996807 8.513293 23 C 2.366881 2.386572 8.637087 1.387611 1.386779 24 C 7.931079 7.777289 1.464054 9.278652 9.145672 25 C 4.554761 4.142136 7.401609 5.146843 4.773821 26 C 9.119105 9.113133 2.504181 10.485559 10.482183 27 C 8.176144 7.607576 2.480498 9.466471 8.969251 28 C 10.328530 10.123750 3.773090 11.685018 11.502490 29 C 9.503014 8.786756 3.757677 10.776235 10.136623 30 C 10.510861 9.986790 4.271324 11.827142 11.355028 31 C 11.859792 11.211329 5.695604 13.160988 12.568344 32 H 2.769712 3.844232 4.308319 3.996550 4.816393 33 H 4.133913 4.468222 3.673097 5.458642 5.721040 34 H 2.955271 4.205456 4.691759 4.242661 5.209187 35 H 4.559841 3.784312 4.074287 5.579456 4.945728 36 H 3.379040 2.952140 5.331982 4.161894 3.806078 37 H 4.573953 4.587232 4.289304 5.536639 5.542849 38 H 3.978197 2.870622 4.925268 5.028319 4.182243 39 H 3.351035 1.084860 6.558149 3.869944 2.150262 40 H 2.153833 3.867858 8.670411 1.082761 3.411901 41 H 3.840296 2.165656 8.884516 3.400902 1.083689 42 H 3.303288 4.635473 7.130852 3.951820 5.138574 43 H 7.548256 8.268245 2.220575 8.899571 9.533106 44 H 5.435139 4.670953 8.140081 5.901544 5.186238 45 H 9.208203 9.472911 2.734155 10.582475 10.821007 46 H 7.440798 6.678576 2.669555 8.680560 8.021316 47 H 11.245390 11.140092 4.649581 12.613027 12.519751 48 H 9.870589 8.903088 4.627660 11.085672 10.214224 21 22 23 24 25 21 C 0.000000 22 C 6.809935 0.000000 23 C 4.723742 8.821393 0.000000 24 C 7.994654 2.533732 9.796693 0.000000 25 C 2.085307 7.657285 5.221766 8.219322 0.000000 26 C 8.974681 3.015109 11.080937 1.403912 9.264481 27 C 8.317397 3.777309 9.791407 1.403538 8.225299 28 C 10.090775 4.397875 12.196535 2.425970 10.184662 29 C 9.508983 4.954635 11.033031 2.425551 9.245523 30 C 10.342776 5.214096 12.184408 2.807395 10.184119 31 C 11.612958 6.614132 13.458568 4.231687 11.318552 32 H 4.773009 4.222400 4.851909 5.680348 5.927228 33 H 3.264140 3.768746 6.109637 4.733857 3.892603 34 H 2.652420 4.405135 5.197468 5.996658 4.134081 35 H 6.309737 4.890209 5.711275 4.853406 6.498718 36 H 5.959339 5.810170 4.313413 6.357848 6.442331 37 H 6.870188 4.718017 5.939293 5.299417 7.528086 38 H 3.745300 5.584021 5.077303 5.662172 3.233590 39 H 4.630757 7.201549 3.375299 7.383623 4.210782 40 H 4.574109 8.513537 2.162322 10.004163 5.851619 41 H 5.588256 9.380802 2.143820 9.809152 5.276380 42 H 1.081566 6.844439 4.822642 8.335342 3.146581 43 H 7.522069 1.080758 9.787883 2.939630 8.432726 44 H 3.129542 8.504320 5.764726 8.832265 1.080919 45 H 9.005763 2.708422 11.298717 2.163366 9.506319 46 H 7.777207 4.045942 8.906276 2.146337 7.595056 47 H 10.900046 5.056742 13.176115 3.410039 11.046460 48 H 9.928955 5.899843 11.210771 3.409734 9.468679 26 27 28 29 30 26 C 0.000000 27 C 2.414068 0.000000 28 C 1.383552 2.788633 0.000000 29 C 2.787068 1.384748 2.425881 0.000000 30 C 2.413738 2.414663 1.404360 1.403196 0.000000 31 C 3.715597 3.717513 2.451656 2.452292 1.424292 32 H 6.802613 6.134401 8.069200 7.512441 8.389206 33 H 5.734604 5.161794 6.871306 6.399481 7.168846 34 H 6.955296 6.571831 8.213744 7.890971 8.637570 35 H 6.225574 4.586018 7.152341 5.774820 6.967987 36 H 7.682177 6.278514 8.727076 7.515269 8.662730 37 H 6.519056 5.390880 7.583131 6.633871 7.641641 38 H 6.927636 5.443329 7.822251 6.537967 7.659995 39 H 8.748914 7.038408 9.653256 8.127758 9.384959 40 H 11.153725 10.296063 12.400279 11.631963 12.629326 41 H 11.172890 9.499178 12.119617 10.589286 11.862302 42 H 9.255660 8.802792 10.448100 10.048121 10.819047 43 H 2.899501 4.318191 4.233325 5.311759 5.286022 44 H 9.878183 8.704719 10.699658 9.622150 10.589360 45 H 1.085905 3.403536 2.131952 3.872928 3.392140 46 H 3.392629 1.084601 3.873140 2.148420 3.401839 47 H 2.147353 3.873541 1.084925 3.407896 2.157860 48 H 3.872097 2.148214 3.407901 1.085048 2.156446 31 32 33 34 35 31 C 0.000000 32 H 9.785005 0.000000 33 H 8.493082 3.323298 0.000000 34 H 10.012471 2.573919 1.777382 0.000000 35 H 8.201880 3.060710 4.261737 4.705368 0.000000 36 H 9.931959 2.501675 4.732852 4.523239 1.773749 37 H 8.933279 2.490629 4.906050 4.844865 1.770905 38 H 8.844300 4.030105 2.545931 3.488702 3.450562 39 H 10.542759 4.290549 4.498924 4.655664 3.447040 40 H 13.988727 4.534112 6.139671 4.712855 6.466363 41 H 13.013029 5.789953 6.570627 6.213114 5.494927 42 H 12.133748 4.677718 3.659833 2.547631 6.693046 43 H 6.614759 5.160042 4.578958 5.160186 5.955494 44 H 11.640438 6.868877 4.780296 5.185987 7.113025 45 H 4.581577 6.831971 5.837649 6.879641 6.722816 46 H 4.597807 5.565693 4.765186 6.144760 3.667605 47 H 2.672106 8.948540 7.712241 9.010733 8.191812 48 H 2.672910 8.043443 6.955027 8.483796 5.960763 36 37 38 39 40 36 H 0.000000 37 H 1.771916 0.000000 38 H 3.954053 4.796588 0.000000 39 H 3.081216 4.623947 2.399955 0.000000 40 H 4.984016 6.207750 6.003290 4.952618 0.000000 41 H 4.463302 6.231765 4.737226 2.503025 4.298581 42 H 6.173219 6.984111 4.554733 5.285816 4.175737 43 H 6.857831 5.701226 6.556694 8.253485 9.349844 44 H 7.131562 8.289167 3.756420 4.580513 6.634640 45 H 8.023235 6.800249 7.375096 9.220793 11.163543 46 H 5.405850 4.700763 4.634034 6.056385 9.559683 47 H 9.731611 8.533189 8.814928 10.696012 13.291149 48 H 7.733391 6.992162 6.707750 8.142548 11.996412 41 42 43 44 45 41 H 0.000000 42 H 6.056180 0.000000 43 H 10.419717 7.490145 0.000000 44 H 5.487890 4.162592 9.281934 0.000000 45 H 11.585917 9.171740 2.222612 10.194670 0.000000 46 H 8.502177 8.314994 4.795159 8.049601 4.295394 47 H 13.159662 11.215453 4.679585 11.567088 2.457524 48 H 10.561621 10.547252 6.336933 9.744512 4.957934 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.483067 4.302180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933553 0.0608058 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3779967326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46822.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3435 3276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2695 1516. Error on total polarization charges = 0.00578 SCF Done: E(RM06L) = -1795.28141116 A.U. after 1 cycles NFock= 1 Conv=0.95D-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 0.13571928D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) 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= 7.63D+02 1.51D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.98D+02 3.00D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.34D+00 1.73D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.84D-02 1.01D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.77D-05 5.40D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.84D-08 2.05D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.20D-11 4.70D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.71D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 870 with 147 vectors. Isotropic polarizability for W= 0.000000 335.65 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 -- -88.58805 -24.55137 -24.53975 -18.99484 -14.29370 Alpha occ. eigenvalues -- -14.23121 -14.20309 -14.19507 -14.19104 -10.16834 Alpha occ. eigenvalues -- -10.16470 -10.15554 -10.14098 -10.14015 -10.12698 Alpha occ. eigenvalues -- -10.12142 -10.11774 -10.11269 -10.10767 -10.10574 Alpha occ. eigenvalues -- -10.10053 -10.10032 -10.09336 -10.09171 -10.08936 Alpha occ. eigenvalues -- -10.08756 -10.08753 -10.08667 -10.08159 -10.08098 Alpha occ. eigenvalues -- -10.06175 -7.94214 -5.85350 -5.84950 -5.84557 Alpha occ. eigenvalues -- -1.22205 -1.21437 -1.05868 -1.01535 -0.94477 Alpha occ. eigenvalues -- -0.88668 -0.86760 -0.84889 -0.84278 -0.82351 Alpha occ. eigenvalues -- -0.79721 -0.78007 -0.76862 -0.74377 -0.73637 Alpha occ. eigenvalues -- -0.73485 -0.71497 -0.69898 -0.64406 -0.62897 Alpha occ. eigenvalues -- -0.60936 -0.60716 -0.60242 -0.59544 -0.57834 Alpha occ. eigenvalues -- -0.56882 -0.55807 -0.53384 -0.52684 -0.51443 Alpha occ. eigenvalues -- -0.51312 -0.50745 -0.48800 -0.48589 -0.46900 Alpha occ. eigenvalues -- -0.46588 -0.45113 -0.44515 -0.44213 -0.43452 Alpha occ. eigenvalues -- -0.42883 -0.42552 -0.42159 -0.41440 -0.41213 Alpha occ. eigenvalues -- -0.40679 -0.40449 -0.40141 -0.39885 -0.39306 Alpha occ. eigenvalues -- -0.38371 -0.37703 -0.37274 -0.36416 -0.35899 Alpha occ. eigenvalues -- -0.34814 -0.34560 -0.34079 -0.33662 -0.33317 Alpha occ. eigenvalues -- -0.33161 -0.33017 -0.32524 -0.32360 -0.32025 Alpha occ. eigenvalues -- -0.30277 -0.30079 -0.28285 -0.28095 -0.26457 Alpha occ. eigenvalues -- -0.26201 -0.26050 -0.25577 -0.25304 -0.24861 Alpha occ. eigenvalues -- -0.24575 -0.23208 -0.21405 Alpha virt. eigenvalues -- -0.08932 -0.05986 -0.04548 -0.04295 -0.03633 Alpha virt. eigenvalues -- -0.03377 -0.01609 0.00572 0.00730 0.01009 Alpha virt. eigenvalues -- 0.05430 0.06210 0.07509 0.07866 0.08719 Alpha virt. eigenvalues -- 0.09872 0.10374 0.10478 0.10980 0.11379 Alpha virt. eigenvalues -- 0.12229 0.12391 0.13115 0.13381 0.14294 Alpha virt. eigenvalues -- 0.14593 0.14940 0.15039 0.15259 0.16251 Alpha virt. eigenvalues -- 0.16685 0.17033 0.17759 0.18548 0.19004 Alpha virt. eigenvalues -- 0.19405 0.19652 0.19942 0.20803 0.21724 Alpha virt. eigenvalues -- 0.22497 0.22894 0.23581 0.24521 0.25197 Alpha virt. eigenvalues -- 0.27120 0.28291 0.28510 0.29211 0.30307 Alpha virt. eigenvalues -- 0.31421 0.31688 0.32054 0.33568 0.34553 Alpha virt. eigenvalues -- 0.36026 0.36723 0.37270 0.38068 0.39370 Alpha virt. eigenvalues -- 0.40359 0.41502 0.42626 0.43570 0.46368 Alpha virt. eigenvalues -- 0.47197 0.48324 0.49148 0.49533 0.49983 Alpha virt. eigenvalues -- 0.50313 0.50651 0.50890 0.51926 0.52368 Alpha virt. eigenvalues -- 0.52700 0.53260 0.54067 0.54229 0.54930 Alpha virt. eigenvalues -- 0.55141 0.55923 0.56385 0.56850 0.56991 Alpha virt. eigenvalues -- 0.57024 0.57522 0.57807 0.58298 0.59186 Alpha virt. eigenvalues -- 0.59324 0.59638 0.60404 0.60560 0.61496 Alpha virt. eigenvalues -- 0.62175 0.62687 0.63225 0.63767 0.64022 Alpha virt. eigenvalues -- 0.64233 0.64559 0.65254 0.65364 0.66089 Alpha virt. eigenvalues -- 0.67165 0.68357 0.69816 0.70215 0.71274 Alpha virt. eigenvalues -- 0.71538 0.71816 0.72562 0.73076 0.73288 Alpha virt. eigenvalues -- 0.74830 0.75396 0.76191 0.76487 0.76687 Alpha virt. eigenvalues -- 0.76814 0.77224 0.78364 0.78807 0.79150 Alpha virt. eigenvalues -- 0.80084 0.80428 0.80484 0.80782 0.80924 Alpha virt. eigenvalues -- 0.81826 0.82166 0.83438 0.83669 0.84223 Alpha virt. eigenvalues -- 0.84606 0.85057 0.85635 0.85921 0.86268 Alpha virt. eigenvalues -- 0.86951 0.87377 0.87712 0.88199 0.88765 Alpha virt. eigenvalues -- 0.90001 0.91604 0.91880 0.92712 0.93255 Alpha virt. eigenvalues -- 0.93594 0.95256 0.95409 0.95585 0.97291 Alpha virt. eigenvalues -- 0.97800 0.99135 0.99717 1.00436 1.01232 Alpha virt. eigenvalues -- 1.02360 1.02892 1.04558 1.05921 1.08116 Alpha virt. eigenvalues -- 1.08436 1.10317 1.10815 1.11794 1.12597 Alpha virt. eigenvalues -- 1.13890 1.14589 1.15437 1.16126 1.16802 Alpha virt. eigenvalues -- 1.17356 1.18131 1.19099 1.19876 1.20456 Alpha virt. eigenvalues -- 1.20982 1.22047 1.22834 1.23453 1.24984 Alpha virt. eigenvalues -- 1.26201 1.26730 1.28251 1.28786 1.30113 Alpha virt. eigenvalues -- 1.30450 1.30740 1.31258 1.32394 1.32944 Alpha virt. eigenvalues -- 1.33281 1.33895 1.34359 1.35228 1.35674 Alpha virt. eigenvalues -- 1.36016 1.36486 1.37096 1.38339 1.39612 Alpha virt. eigenvalues -- 1.40560 1.41105 1.41520 1.42780 1.44165 Alpha virt. eigenvalues -- 1.44587 1.45899 1.47343 1.47996 1.48377 Alpha virt. eigenvalues -- 1.49720 1.50978 1.52489 1.52824 1.54532 Alpha virt. eigenvalues -- 1.57239 1.57753 1.59064 1.60063 1.61530 Alpha virt. eigenvalues -- 1.62701 1.63626 1.64854 1.67516 1.69266 Alpha virt. eigenvalues -- 1.70452 1.71768 1.72932 1.73114 1.74085 Alpha virt. eigenvalues -- 1.74433 1.74959 1.75745 1.76797 1.78092 Alpha virt. eigenvalues -- 1.78383 1.78666 1.78889 1.79671 1.80646 Alpha virt. eigenvalues -- 1.80832 1.81191 1.82814 1.83776 1.84182 Alpha virt. eigenvalues -- 1.85257 1.85723 1.86252 1.87245 1.88323 Alpha virt. eigenvalues -- 1.89379 1.89968 1.90455 1.91064 1.91763 Alpha virt. eigenvalues -- 1.91911 1.92154 1.92524 1.92998 1.94581 Alpha virt. eigenvalues -- 1.94921 1.96689 1.96815 1.97030 1.97835 Alpha virt. eigenvalues -- 1.98696 1.99522 2.01535 2.02209 2.03184 Alpha virt. eigenvalues -- 2.03955 2.04154 2.04866 2.05244 2.06370 Alpha virt. eigenvalues -- 2.07739 2.07893 2.08820 2.09284 2.10191 Alpha virt. eigenvalues -- 2.10938 2.11317 2.13132 2.13722 2.14384 Alpha virt. eigenvalues -- 2.17585 2.18579 2.20235 2.21014 2.22237 Alpha virt. eigenvalues -- 2.23511 2.23967 2.24410 2.25605 2.26050 Alpha virt. eigenvalues -- 2.26617 2.27011 2.27692 2.28784 2.30134 Alpha virt. eigenvalues -- 2.30299 2.30730 2.31572 2.32569 2.32884 Alpha virt. eigenvalues -- 2.34958 2.35506 2.36350 2.37566 2.38225 Alpha virt. eigenvalues -- 2.39469 2.40194 2.41161 2.41525 2.42075 Alpha virt. eigenvalues -- 2.42911 2.45165 2.46436 2.47003 2.48113 Alpha virt. eigenvalues -- 2.48709 2.49090 2.49307 2.50308 2.51023 Alpha virt. eigenvalues -- 2.52115 2.53635 2.54850 2.55785 2.57118 Alpha virt. eigenvalues -- 2.57810 2.58103 2.59299 2.59872 2.60000 Alpha virt. eigenvalues -- 2.60759 2.61522 2.61942 2.62351 2.62926 Alpha virt. eigenvalues -- 2.63606 2.65788 2.66389 2.67339 2.67815 Alpha virt. eigenvalues -- 2.69871 2.70733 2.70909 2.71743 2.72668 Alpha virt. eigenvalues -- 2.74342 2.75718 2.77835 2.78308 2.78816 Alpha virt. eigenvalues -- 2.80706 2.81846 2.82021 2.82982 2.85346 Alpha virt. eigenvalues -- 2.85717 2.86572 2.87179 2.89639 2.92672 Alpha virt. eigenvalues -- 2.93065 2.95254 2.95877 2.96972 2.97978 Alpha virt. eigenvalues -- 3.00673 3.01697 3.05377 3.08372 3.09483 Alpha virt. eigenvalues -- 3.10582 3.11404 3.12954 3.14974 3.16746 Alpha virt. eigenvalues -- 3.17498 3.22822 3.23237 3.24941 3.25109 Alpha virt. eigenvalues -- 3.31046 3.31120 3.32146 3.35505 3.36643 Alpha virt. eigenvalues -- 3.41007 3.41925 3.44017 3.46707 3.47486 Alpha virt. eigenvalues -- 3.50480 3.50835 3.51500 3.52639 3.54816 Alpha virt. eigenvalues -- 3.57503 3.58873 3.62446 3.80408 3.86326 Alpha virt. eigenvalues -- 3.89758 4.03147 4.11542 4.14590 4.16025 Alpha virt. eigenvalues -- 4.16896 4.17520 4.21804 4.22748 4.23122 Alpha virt. eigenvalues -- 4.24900 4.27316 4.31049 4.36391 4.40925 Alpha virt. eigenvalues -- 4.43806 4.44794 4.49492 4.51208 4.52119 Alpha virt. eigenvalues -- 4.52546 4.56820 4.60364 4.68486 4.72589 Alpha virt. eigenvalues -- 4.72993 4.84600 4.95409 5.00376 5.35239 Alpha virt. eigenvalues -- 5.74570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.413186 -0.000066 -0.000000 0.000072 0.000096 -0.079782 2 F -0.000066 9.164345 -0.000001 0.000015 -0.001240 -0.000000 3 F -0.000000 -0.000001 9.132123 0.000000 -0.000000 -0.000000 4 O 0.000072 0.000015 0.000000 8.265555 -0.003661 0.002260 5 N 0.000096 -0.001240 -0.000000 -0.003661 6.775456 0.000004 6 N -0.079782 -0.000000 -0.000000 0.002260 0.000004 6.915722 7 N -0.000002 -0.000005 0.000000 -0.011841 0.253736 0.000001 8 N 0.000000 0.000017 -0.000000 -0.000011 -0.081914 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003191 -0.000465 0.000000 0.211920 -0.041124 -0.002757 11 C -0.065744 -0.004739 -0.000000 -0.066015 0.003483 -0.062325 12 C 0.002759 -0.000158 -0.000000 -0.044994 0.231438 -0.001885 13 C -0.000267 -0.053132 0.000067 -0.052926 -0.011852 -0.000017 14 C 0.004127 0.000081 -0.000000 -0.001927 -0.000082 -0.004659 15 C 0.266686 -0.000019 0.000000 -0.000394 0.000415 0.436145 16 C -0.000036 0.240146 0.002955 0.002602 0.000651 -0.000001 17 C 0.000003 0.003018 0.003019 -0.005564 0.000565 0.000002 18 C -0.090548 0.000000 -0.000000 0.000238 -0.000004 0.421483 19 C -0.000001 -0.034734 -0.032349 -0.000064 -0.000011 0.000000 20 C -0.000000 -0.000023 -0.036804 0.000863 0.000004 0.000000 21 C 0.000001 0.000471 0.000000 -0.000167 0.367446 -0.000000 22 C 0.310743 0.000000 0.000000 -0.000009 -0.000002 -0.114015 23 C -0.000000 0.002374 0.258629 -0.000011 0.000024 0.000000 24 C 0.002448 0.000000 -0.000000 0.000007 -0.000000 -0.062485 25 C 0.000000 -0.000001 0.000000 0.000218 -0.113800 -0.000000 26 C 0.000259 0.000000 0.000000 0.000000 0.000000 0.004449 27 C 0.000118 -0.000000 0.000000 -0.000023 0.000000 -0.007789 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000668 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003750 0.010537 0.000000 0.003158 -0.000026 0.003326 33 H -0.003737 0.000188 0.000000 -0.000481 -0.035566 0.000851 34 H -0.000013 0.008168 0.000000 0.003589 -0.033178 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0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000097 -0.000000 -0.000000 5 N 0.000000 0.004667 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003714 0.000000 -0.000015 0.014071 0.000001 -0.000004 7 N 0.000000 -0.047158 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039191 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000740 0.000713 10 C 0.000000 0.000005 -0.000000 0.000001 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000041 0.000000 0.000000 12 C 0.000001 -0.000131 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000016 -0.000000 -0.000000 15 C 0.002905 -0.000000 -0.000001 -0.000317 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006697 0.000000 -0.008818 -0.008799 -0.000146 -0.000132 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006357 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363932 -0.000000 0.003831 0.000552 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004257 0.000000 -0.035067 -0.035040 0.001487 0.001550 25 C 0.000000 0.404842 0.000000 -0.000000 0.000000 0.000000 26 C 0.001697 -0.000000 0.369906 0.003753 -0.026358 0.000478 27 C -0.000193 -0.000000 0.004151 0.374902 0.000518 -0.025982 28 C 0.000076 -0.000000 -0.029640 0.000495 0.375124 0.003440 29 C 0.000001 -0.000000 0.000553 -0.031956 0.003360 0.375898 30 C -0.000001 0.000000 0.002528 0.002482 -0.035698 -0.036638 31 C 0.000000 0.000000 -0.000180 -0.000150 -0.003497 -0.003743 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000005 -0.000000 0.000003 0.000000 -0.000000 34 H 0.000000 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000157 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.476266 -0.000000 0.000521 -0.000006 0.000001 0.000000 44 H -0.000000 0.495355 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000521 -0.000000 0.555348 -0.000151 -0.004028 0.000018 46 H -0.000006 -0.000000 -0.000151 0.509921 0.000016 -0.003591 47 H 0.000001 -0.000000 -0.004028 0.000016 0.513624 -0.000145 48 H 0.000000 0.000000 0.000018 -0.003591 -0.000145 0.512191 Mulliken charges: 1 1 S 0.277151 2 F -0.335700 3 F -0.325275 4 O -0.609770 5 N -0.265140 6 N -0.472750 7 N -0.334216 8 N -0.499811 9 N -0.506785 10 C 0.295397 11 C -0.121491 12 C -0.105042 13 C -0.021582 14 C -0.377682 15 C 0.062089 16 C 0.380866 17 C -0.151639 18 C 0.294143 19 C -0.282154 20 C -0.214905 21 C 0.251974 22 C -0.406723 23 C 0.427586 24 C 0.066247 25 C 0.210139 26 C -0.158597 27 C -0.151760 28 C -0.136592 29 C -0.131445 30 C 0.063565 31 C 0.263687 32 H 0.134602 33 H 0.179522 34 H 0.157971 35 H 0.164980 36 H 0.130263 37 H 0.139253 38 H 0.358339 39 H 0.162295 40 H 0.189824 41 H 0.173085 42 H 0.192038 43 H 0.193196 44 H 0.175333 45 H 0.141072 46 H 0.173501 47 H 0.174999 48 H 0.175944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277151 2 F -0.335700 3 F -0.325275 4 O -0.251431 5 N -0.265140 6 N -0.472750 7 N -0.334216 8 N -0.499811 9 N -0.506785 10 C 0.295397 11 C 0.013111 12 C 0.232450 13 C -0.021582 14 C 0.056813 15 C 0.062089 16 C 0.380866 17 C 0.010655 18 C 0.294143 19 C -0.092330 20 C -0.041819 21 C 0.444012 22 C -0.213527 23 C 0.427586 24 C 0.066247 25 C 0.385472 26 C -0.017525 27 C 0.021740 28 C 0.038408 29 C 0.044500 30 C 0.063565 31 C 0.263687 APT charges: 1 1 S -0.206790 2 F -0.583922 3 F -0.671680 4 O -0.773118 5 N -0.289444 6 N -0.581240 7 N -0.372082 8 N -0.549520 9 N -0.537976 10 C 0.621074 11 C 0.068054 12 C 0.286439 13 C -0.228509 14 C 0.004126 15 C 0.437557 16 C 0.647291 17 C 0.049800 18 C 0.139032 19 C -0.239274 20 C -0.177850 21 C 0.364399 22 C -0.045289 23 C 0.808508 24 C 0.345382 25 C 0.298958 26 C -0.183456 27 C -0.201736 28 C 0.087813 29 C 0.120083 30 C -0.155676 31 C 0.442935 32 H -0.016620 33 H -0.029036 34 H 0.038395 35 H 0.039219 36 H -0.015836 37 H -0.020926 38 H 0.420482 39 H 0.094580 40 H 0.081369 41 H 0.050385 42 H 0.088882 43 H 0.094940 44 H 0.054012 45 H 0.034775 46 H 0.085205 47 H 0.037770 48 H 0.038518 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.206790 2 F -0.583922 3 F -0.671680 4 O -0.352636 5 N -0.289444 6 N -0.581240 7 N -0.372082 8 N -0.549520 9 N -0.537976 10 C 0.621074 11 C 0.051434 12 C 0.295797 13 C -0.228509 14 C 0.006583 15 C 0.437557 16 C 0.647291 17 C 0.144380 18 C 0.139032 19 C -0.157905 20 C -0.127465 21 C 0.453281 22 C 0.049650 23 C 0.808508 24 C 0.345382 25 C 0.352970 26 C -0.148681 27 C -0.116531 28 C 0.125583 29 C 0.158601 30 C -0.155676 31 C 0.442935 Electronic spatial extent (au): = 17522.1759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9257 Y= -2.5451 Z= 4.2400 Tot= 6.9798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0268 YY= -188.0292 ZZ= -167.9339 XY= -0.5608 XZ= 25.2853 YZ= -4.3774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6969 YY= 14.3008 ZZ= 34.3961 XY= -0.5608 XZ= 25.2853 YZ= -4.3774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -612.4720 YYY= 27.1498 ZZZ= -44.0061 XYY= 8.5206 XXY= -101.7927 XXZ= 207.7004 XZZ= -26.9018 YZZ= 15.9631 YYZ= -38.8382 XYZ= 29.3758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26165.0764 YYYY= -2558.0662 ZZZZ= -2014.6275 XXXY= -74.3065 XXXZ= 1761.7794 YYYX= 510.8058 YYYZ= -21.1311 ZZZX= 95.0406 ZZZY= 68.8521 XXYY= -3810.9870 XXZZ= -3501.7033 YYZZ= -787.7199 XXYZ= 21.8438 YYXZ= 67.7967 ZZXY= 53.7111 N-N= 3.103377996733D+03 E-N=-1.040912263913D+04 KE= 1.783686181843D+03 Exact polarizability: 483.580 33.517 198.483 -36.177 -39.110 324.895 Approx polarizability: 712.535 65.917 289.502 -87.714 -86.259 596.815 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3750 -1.9523 -0.0023 -0.0013 -0.0009 3.7475 Low frequencies --- 11.4807 18.9506 22.2400 Diagonal vibrational polarizability: 52.4215612 159.1697075 60.0738292 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 -- 11.4274 18.8032 22.1816 Red. masses -- 9.1772 4.4287 6.1037 Frc consts -- 0.0007 0.0009 0.0018 IR Inten -- 0.4735 0.1615 0.2863 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.17 -0.03 -0.02 -0.01 -0.06 0.02 -0.04 0.07 2 9 0.04 0.07 0.04 0.05 -0.04 -0.00 -0.08 0.00 -0.02 3 9 -0.07 0.10 0.16 -0.04 0.02 0.10 0.05 0.08 -0.16 4 8 -0.01 -0.13 -0.09 -0.03 0.02 -0.05 0.06 -0.05 0.09 5 7 0.12 -0.00 -0.11 0.01 -0.01 -0.01 0.03 -0.02 0.05 6 7 -0.03 -0.05 -0.01 0.01 0.01 -0.04 -0.02 -0.05 0.05 7 7 0.12 -0.05 -0.14 -0.02 0.00 -0.01 0.09 -0.02 0.06 8 7 0.18 0.06 -0.11 -0.00 -0.02 0.03 0.06 0.02 -0.01 9 7 -0.07 0.26 0.09 0.06 -0.04 0.09 -0.12 0.11 -0.13 10 6 0.01 -0.06 -0.05 -0.01 0.00 -0.04 0.01 -0.04 0.06 11 6 -0.02 -0.07 -0.03 0.01 0.00 -0.07 -0.02 -0.05 0.09 12 6 0.08 -0.03 -0.09 0.02 -0.01 -0.04 -0.01 -0.04 0.07 13 6 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 14 6 -0.05 -0.10 -0.01 0.02 0.03 -0.09 -0.04 -0.07 0.10 15 6 -0.02 -0.09 -0.02 0.00 -0.00 -0.06 -0.01 -0.05 0.07 16 6 0.01 0.04 0.05 0.01 -0.01 0.01 -0.02 0.01 -0.03 17 6 -0.05 -0.05 0.01 -0.05 0.02 0.01 0.08 0.00 -0.01 18 6 -0.03 -0.07 0.00 -0.00 0.01 -0.03 -0.01 -0.03 0.03 19 6 -0.01 0.08 0.10 0.00 -0.01 0.05 -0.01 0.04 -0.09 20 6 -0.07 -0.01 0.06 -0.06 0.03 0.04 0.09 0.03 -0.07 21 6 0.16 0.06 -0.09 0.02 -0.02 0.01 0.01 -0.00 0.00 22 6 -0.03 -0.13 -0.01 -0.02 0.00 -0.03 0.01 -0.02 0.04 23 6 -0.05 0.06 0.11 -0.03 0.01 0.06 0.04 0.05 -0.10 24 6 -0.04 -0.01 0.02 0.01 0.02 -0.00 -0.03 -0.01 0.00 25 6 0.16 -0.00 -0.14 -0.02 -0.00 0.02 0.11 0.01 0.03 26 6 -0.04 -0.03 0.03 -0.05 0.22 0.05 -0.04 0.17 -0.01 27 6 -0.04 0.07 0.03 0.07 -0.19 -0.03 -0.04 -0.16 -0.02 28 6 -0.05 0.04 0.04 -0.04 0.21 0.07 -0.06 0.20 -0.04 29 6 -0.05 0.14 0.05 0.09 -0.21 -0.01 -0.06 -0.14 -0.06 30 6 -0.05 0.12 0.06 0.03 -0.01 0.04 -0.07 0.04 -0.06 31 6 -0.06 0.20 0.08 0.05 -0.02 0.07 -0.10 0.08 -0.10 32 1 -0.04 -0.04 -0.02 0.01 -0.02 -0.08 -0.03 -0.02 0.10 33 1 0.10 -0.07 -0.13 0.02 -0.00 -0.06 -0.00 -0.07 0.11 34 1 0.09 0.02 -0.06 0.04 -0.01 -0.03 -0.05 -0.04 0.06 35 1 -0.02 -0.14 -0.01 0.02 0.05 -0.08 -0.05 -0.09 0.08 36 1 -0.05 -0.07 -0.02 0.02 0.05 -0.11 -0.05 -0.08 0.12 37 1 -0.09 -0.11 0.01 0.01 0.02 -0.11 -0.04 -0.07 0.12 38 1 0.03 -0.12 -0.11 -0.03 0.02 -0.04 0.09 -0.04 0.09 39 1 -0.06 -0.10 -0.02 -0.07 0.04 -0.01 0.12 -0.01 0.02 40 1 0.00 0.13 0.13 0.03 -0.02 0.06 -0.05 0.05 -0.12 41 1 -0.09 -0.03 0.07 -0.09 0.05 0.06 0.14 0.04 -0.08 42 1 0.16 0.11 -0.06 0.03 -0.03 0.02 -0.04 0.00 -0.02 43 1 -0.03 -0.16 -0.01 -0.03 -0.01 -0.02 0.03 -0.02 0.03 44 1 0.17 -0.02 -0.16 -0.04 0.00 0.03 0.16 0.02 0.03 45 1 -0.04 -0.09 0.02 -0.10 0.41 0.07 -0.04 0.31 0.01 46 1 -0.04 0.09 0.03 0.11 -0.34 -0.07 -0.03 -0.30 -0.02 47 1 -0.05 0.02 0.05 -0.08 0.37 0.11 -0.07 0.35 -0.05 48 1 -0.06 0.21 0.06 0.14 -0.37 -0.03 -0.07 -0.26 -0.07 4 5 6 A A A Frequencies -- 30.6864 38.1039 52.3085 Red. masses -- 8.5977 6.6028 8.3927 Frc consts -- 0.0048 0.0056 0.0135 IR Inten -- 0.3752 0.5848 0.4761 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.03 -0.03 0.01 -0.01 -0.07 0.25 0.01 2 9 0.05 -0.23 -0.03 0.02 -0.20 -0.02 -0.01 -0.11 -0.05 3 9 -0.05 0.29 0.08 -0.00 -0.18 0.01 -0.05 0.13 0.00 4 8 0.03 -0.03 0.04 -0.04 0.04 0.03 -0.00 -0.11 -0.05 5 7 -0.04 -0.05 -0.02 0.03 0.05 0.00 0.04 -0.11 -0.00 6 7 0.03 -0.02 0.02 -0.02 0.02 -0.00 0.01 -0.11 -0.03 7 7 0.04 -0.03 0.01 0.23 0.13 0.10 0.01 -0.10 -0.00 8 7 -0.16 -0.19 -0.25 0.11 0.14 -0.12 0.19 0.07 0.20 9 7 0.01 0.01 -0.03 -0.01 -0.04 -0.00 0.01 -0.03 0.02 10 6 0.02 -0.04 0.03 -0.04 0.02 0.02 -0.00 -0.12 -0.05 11 6 0.03 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.11 -0.04 12 6 -0.03 -0.04 0.03 -0.05 -0.01 0.04 0.01 -0.13 -0.04 13 6 0.02 -0.03 0.02 -0.03 0.00 0.02 -0.00 -0.10 -0.04 14 6 0.04 -0.03 0.03 -0.01 0.05 -0.04 0.04 -0.11 -0.04 15 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.09 -0.00 -0.00 -0.12 0.00 -0.01 -0.07 -0.04 17 6 -0.01 0.13 0.05 -0.06 0.09 0.05 -0.01 -0.07 -0.04 18 6 0.03 0.01 0.02 -0.03 0.02 -0.00 -0.03 0.07 -0.01 19 6 0.01 0.00 0.02 0.01 -0.19 -0.01 -0.03 0.00 -0.02 20 6 -0.04 0.24 0.07 -0.05 0.04 0.04 -0.02 0.00 -0.02 21 6 -0.16 -0.15 -0.18 -0.04 0.06 -0.13 0.14 -0.00 0.13 22 6 0.03 0.05 0.03 -0.03 0.02 -0.00 -0.08 0.29 0.01 23 6 -0.03 0.18 0.06 -0.02 -0.11 0.02 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 -0.02 0.02 0.00 -0.03 0.04 -0.01 25 6 -0.03 -0.11 -0.13 0.27 0.18 0.02 0.10 0.00 0.12 26 6 0.03 -0.02 -0.00 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 27 6 0.01 0.03 0.01 -0.02 0.03 0.00 -0.02 0.07 -0.00 28 6 0.03 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.02 0.00 29 6 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 0.06 0.01 30 6 0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.01 31 6 0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 32 1 0.04 -0.04 0.03 -0.01 -0.01 -0.02 0.01 -0.12 -0.05 33 1 -0.04 -0.02 0.07 -0.05 -0.05 0.11 0.02 -0.14 -0.04 34 1 -0.07 -0.04 0.02 -0.14 -0.01 0.01 0.02 -0.13 -0.04 35 1 0.04 -0.02 0.03 -0.02 0.08 -0.02 0.05 -0.10 -0.03 36 1 0.04 -0.03 0.03 -0.01 0.05 -0.04 0.05 -0.11 -0.06 37 1 0.04 -0.03 0.03 -0.00 0.05 -0.06 0.04 -0.11 -0.04 38 1 0.06 -0.02 0.06 0.04 0.07 0.09 -0.01 -0.12 -0.05 39 1 -0.03 0.19 0.07 -0.09 0.19 0.06 -0.00 -0.09 -0.04 40 1 0.01 -0.04 0.00 0.04 -0.30 -0.03 -0.03 0.03 -0.02 41 1 -0.06 0.38 0.10 -0.07 0.11 0.06 -0.03 0.03 -0.02 42 1 -0.24 -0.19 -0.24 -0.19 0.00 -0.22 0.19 0.01 0.15 43 1 0.02 0.09 0.03 -0.03 0.02 -0.00 -0.12 0.48 0.04 44 1 0.01 -0.12 -0.14 0.42 0.25 0.07 0.10 0.03 0.15 45 1 0.05 -0.04 -0.00 -0.02 -0.00 -0.00 -0.02 -0.05 -0.01 46 1 0.00 0.05 0.02 -0.03 0.04 0.00 -0.02 0.10 -0.00 47 1 0.04 -0.04 -0.02 -0.02 -0.02 -0.00 -0.01 -0.07 0.00 48 1 -0.01 0.05 0.00 -0.02 0.02 0.00 -0.01 0.08 0.01 7 8 9 A A A Frequencies -- 55.5863 70.5641 77.3412 Red. masses -- 10.3412 6.8877 7.0930 Frc consts -- 0.0188 0.0202 0.0250 IR Inten -- 0.9946 1.0900 0.0925 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.20 0.00 0.10 -0.00 -0.05 -0.08 0.06 -0.03 2 9 0.01 0.01 0.01 -0.16 0.07 0.06 0.02 0.21 0.05 3 9 0.01 -0.07 0.01 -0.07 0.07 -0.04 0.04 -0.05 0.03 4 8 -0.00 0.05 0.02 -0.07 -0.04 0.06 0.03 0.03 -0.01 5 7 -0.02 0.04 0.01 -0.05 -0.03 0.04 0.09 -0.03 0.08 6 7 0.03 -0.19 -0.05 -0.01 0.02 -0.08 -0.01 -0.08 -0.03 7 7 -0.01 0.04 0.02 0.08 0.02 0.10 0.19 0.08 0.18 8 7 -0.05 0.01 -0.03 -0.01 0.02 -0.06 -0.08 -0.24 -0.10 9 7 -0.04 0.46 0.12 0.19 -0.01 0.20 -0.05 -0.05 -0.03 10 6 -0.01 0.04 0.02 -0.06 -0.05 0.06 0.04 0.01 -0.01 11 6 -0.02 0.03 0.00 -0.02 -0.03 0.06 -0.00 -0.04 -0.09 12 6 -0.01 0.04 0.02 -0.09 -0.05 0.06 0.10 -0.04 0.02 13 6 -0.01 0.04 0.02 -0.06 -0.07 0.04 0.03 0.04 0.01 14 6 -0.05 0.04 -0.00 -0.09 -0.08 0.10 0.02 0.05 -0.15 15 6 -0.00 -0.00 -0.02 0.02 0.01 -0.03 -0.02 -0.06 -0.05 16 6 0.00 0.01 0.01 -0.11 0.02 0.03 0.03 0.12 0.04 17 6 -0.01 0.05 0.02 -0.01 -0.14 0.01 0.04 -0.06 -0.01 18 6 0.04 -0.18 -0.05 0.03 0.03 -0.12 -0.04 0.01 0.00 19 6 0.01 -0.02 0.01 -0.11 0.08 0.01 0.03 0.10 0.05 20 6 -0.01 0.02 0.02 -0.01 -0.11 -0.02 0.04 -0.09 -0.00 21 6 -0.04 0.02 -0.02 -0.10 -0.03 -0.06 -0.07 -0.23 -0.10 22 6 0.00 0.02 -0.03 0.08 0.01 -0.11 -0.09 0.10 0.01 23 6 0.00 -0.02 0.01 -0.06 0.01 -0.02 0.04 -0.01 0.03 24 6 0.05 -0.27 -0.06 0.03 0.03 -0.11 -0.04 0.02 0.01 25 6 -0.02 0.02 -0.01 0.10 0.05 0.04 0.08 -0.04 0.07 26 6 0.04 -0.24 -0.04 0.00 0.02 -0.07 -0.04 0.01 0.01 27 6 0.07 -0.28 -0.06 0.09 0.05 -0.10 -0.05 0.03 0.01 28 6 0.03 -0.14 -0.01 0.03 0.02 -0.02 -0.04 0.01 0.01 29 6 0.06 -0.18 -0.03 0.11 0.04 -0.05 -0.05 0.03 0.01 30 6 0.03 -0.07 -0.00 0.09 0.02 -0.01 -0.05 0.01 0.01 31 6 -0.01 0.19 0.06 0.13 0.01 0.08 -0.05 -0.02 -0.00 32 1 -0.01 0.04 0.01 0.03 -0.00 0.12 -0.03 -0.07 -0.13 33 1 -0.01 0.05 0.02 -0.08 -0.07 0.09 0.10 -0.03 -0.03 34 1 -0.01 0.04 0.02 -0.12 -0.05 0.05 0.16 -0.06 0.03 35 1 -0.07 0.03 -0.02 -0.18 -0.09 0.01 0.05 0.08 -0.09 36 1 -0.07 0.05 0.02 -0.13 -0.15 0.19 0.03 0.10 -0.19 37 1 -0.06 0.03 -0.02 -0.03 -0.05 0.11 -0.02 0.02 -0.20 38 1 -0.00 0.05 0.02 -0.04 -0.03 0.08 0.08 0.05 0.05 39 1 -0.02 0.07 0.02 0.02 -0.22 0.02 0.05 -0.11 -0.03 40 1 0.02 -0.05 0.01 -0.15 0.16 0.01 0.02 0.17 0.07 41 1 -0.01 0.02 0.02 0.03 -0.16 -0.04 0.05 -0.18 -0.02 42 1 -0.05 0.01 -0.03 -0.21 -0.06 -0.12 -0.17 -0.34 -0.20 43 1 -0.00 0.09 -0.03 0.11 0.01 -0.13 -0.12 0.18 0.03 44 1 -0.02 0.02 -0.01 0.20 0.09 0.07 0.13 0.01 0.12 45 1 0.03 -0.27 -0.05 -0.03 0.01 -0.07 -0.04 -0.00 0.01 46 1 0.09 -0.32 -0.08 0.11 0.06 -0.14 -0.05 0.04 0.02 47 1 0.01 -0.08 0.01 0.00 0.00 0.02 -0.04 -0.01 0.00 48 1 0.07 -0.15 -0.02 0.15 0.05 -0.05 -0.05 0.03 0.01 10 11 12 A A A Frequencies -- 90.2384 118.8920 137.2346 Red. masses -- 5.4937 4.1842 7.7597 Frc consts -- 0.0264 0.0348 0.0861 IR Inten -- 2.5059 3.3212 5.1121 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.02 0.06 2 9 -0.03 0.01 -0.01 0.09 0.01 -0.07 0.13 -0.05 -0.02 3 9 -0.08 0.12 0.04 -0.01 -0.01 0.04 0.05 0.11 0.08 4 8 -0.07 0.03 -0.05 0.02 -0.06 -0.12 0.07 0.04 0.05 5 7 -0.09 -0.03 -0.04 -0.01 0.01 -0.05 -0.08 0.01 -0.03 6 7 0.06 0.07 0.06 -0.02 0.04 0.02 -0.06 -0.01 0.04 7 7 0.01 0.07 0.04 0.01 0.16 0.06 -0.05 0.03 -0.01 8 7 -0.00 0.07 0.02 -0.05 -0.04 0.09 -0.02 0.08 0.00 9 7 -0.08 0.08 -0.16 -0.00 0.01 0.02 0.09 -0.02 0.37 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.04 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.08 -0.02 -0.04 0.04 0.05 -0.12 -0.04 0.03 0.01 13 6 -0.02 -0.10 -0.04 0.02 0.01 -0.08 0.08 -0.04 -0.02 14 6 0.21 0.08 -0.08 -0.09 -0.17 0.19 0.14 0.09 -0.05 15 6 0.04 0.06 0.03 -0.01 0.04 0.03 -0.04 -0.02 0.07 16 6 -0.03 -0.02 -0.02 0.05 -0.00 -0.05 0.10 -0.04 -0.00 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.09 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.01 0.01 -0.05 -0.00 -0.00 19 6 -0.05 0.05 0.01 0.04 -0.01 -0.01 0.09 0.00 0.03 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.12 -0.02 21 6 -0.09 -0.02 -0.05 -0.04 -0.11 -0.04 -0.06 0.04 -0.02 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.01 0.01 23 6 -0.05 0.01 0.00 0.00 -0.00 0.00 0.08 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.01 0.00 0.00 -0.09 -0.00 -0.08 25 6 0.05 0.12 0.08 -0.02 0.13 0.15 -0.01 0.07 0.01 26 6 0.08 -0.03 0.05 -0.01 -0.00 -0.00 -0.08 -0.00 -0.11 27 6 0.03 -0.06 0.07 -0.01 -0.01 -0.00 -0.14 -0.02 -0.09 28 6 0.07 -0.03 0.02 -0.00 -0.01 -0.00 -0.11 -0.01 -0.15 29 6 0.01 -0.06 0.04 -0.01 -0.01 -0.00 -0.16 -0.02 -0.13 30 6 0.03 -0.04 0.02 -0.01 -0.01 -0.00 -0.14 -0.02 -0.15 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.08 -0.02 -0.00 32 1 0.06 -0.05 -0.10 -0.03 0.15 0.12 -0.04 -0.05 -0.07 33 1 -0.09 -0.00 -0.02 0.04 0.09 -0.19 -0.06 0.07 0.05 34 1 -0.09 -0.04 -0.05 0.13 0.04 -0.10 -0.06 0.03 0.01 35 1 0.25 0.15 -0.01 -0.12 -0.31 0.08 0.22 0.15 0.06 36 1 0.25 0.04 -0.17 -0.12 -0.22 0.26 0.19 0.12 -0.18 37 1 0.25 0.09 -0.09 -0.10 -0.13 0.33 0.11 0.07 -0.08 38 1 -0.08 0.02 -0.02 0.06 -0.06 -0.15 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.04 0.02 -0.08 0.10 -0.17 -0.05 40 1 -0.06 0.15 0.04 0.07 -0.02 0.00 0.08 0.06 0.04 41 1 -0.03 -0.20 -0.05 -0.06 0.03 -0.01 0.08 -0.17 -0.02 42 1 -0.16 -0.07 -0.11 -0.06 -0.24 -0.11 -0.08 0.04 -0.03 43 1 0.01 -0.12 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.01 44 1 0.13 0.20 0.14 -0.02 0.23 0.25 0.01 0.09 0.02 45 1 0.10 -0.02 0.06 -0.01 0.00 0.00 -0.05 0.01 -0.10 46 1 0.02 -0.06 0.10 -0.01 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 -0.00 -0.01 -0.00 -0.08 0.00 -0.18 48 1 -0.01 -0.07 0.04 -0.01 -0.02 -0.00 -0.19 -0.03 -0.14 13 14 15 A A A Frequencies -- 143.3531 157.2145 186.6871 Red. masses -- 8.3779 6.4338 6.9087 Frc consts -- 0.1014 0.0937 0.1419 IR Inten -- 5.0379 2.7895 0.2108 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.03 0.05 0.06 0.10 -0.02 0.05 -0.00 2 9 -0.08 0.03 0.00 -0.11 0.07 -0.00 -0.04 -0.20 -0.01 3 9 -0.03 -0.07 -0.06 -0.06 -0.11 -0.05 -0.05 0.15 -0.04 4 8 -0.06 -0.05 -0.06 -0.06 -0.06 -0.09 -0.11 0.09 -0.06 5 7 0.12 -0.02 0.04 0.05 -0.00 -0.02 0.24 0.15 0.08 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.05 0.00 7 7 0.08 -0.05 0.01 0.02 0.03 -0.01 0.10 0.10 0.02 8 7 0.05 -0.12 -0.00 0.01 -0.06 0.03 -0.01 -0.15 -0.02 9 7 -0.00 0.24 0.15 0.11 -0.14 0.12 -0.00 -0.05 0.01 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 0.00 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.11 0.02 12 6 0.08 -0.04 -0.02 0.05 -0.01 -0.07 0.14 0.08 -0.01 13 6 -0.04 0.02 0.01 -0.06 0.02 -0.01 -0.03 0.02 0.05 14 6 0.15 0.01 0.01 0.20 0.05 -0.01 -0.07 0.07 0.05 15 6 -0.02 0.10 0.05 0.01 0.01 0.09 -0.02 0.10 0.00 16 6 -0.06 0.02 -0.01 -0.08 0.03 -0.02 -0.04 -0.08 0.01 17 6 -0.06 0.08 0.02 -0.10 0.11 0.02 0.01 -0.15 0.00 18 6 -0.05 0.25 0.05 0.07 -0.16 0.04 0.01 -0.05 -0.00 19 6 -0.05 -0.00 -0.02 -0.08 0.00 -0.03 -0.04 -0.06 -0.03 20 6 -0.06 0.08 0.01 -0.10 0.13 0.01 0.04 -0.21 -0.05 21 6 0.11 -0.07 0.03 0.04 -0.06 -0.01 0.17 0.00 0.06 22 6 -0.01 0.12 0.04 0.08 -0.12 0.05 0.01 -0.09 -0.01 23 6 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.04 0.13 -0.00 0.04 -0.10 -0.01 0.00 -0.05 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.03 -0.05 -0.08 -0.04 26 6 -0.00 -0.00 -0.04 0.05 -0.00 -0.04 -0.00 -0.02 0.00 27 6 -0.03 -0.01 -0.02 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.02 -0.18 -0.08 0.00 0.12 -0.07 -0.02 0.03 0.00 29 6 -0.01 -0.19 -0.07 -0.07 0.10 -0.04 -0.03 0.03 0.00 30 6 0.01 -0.23 -0.09 -0.05 0.15 -0.07 -0.03 0.05 0.00 31 6 -0.00 -0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.02 0.00 32 1 0.00 -0.03 -0.02 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.10 -0.09 -0.08 0.06 -0.02 -0.12 0.18 -0.04 -0.08 34 1 0.12 -0.05 -0.01 0.09 0.00 -0.05 0.16 0.09 0.01 35 1 0.22 0.03 0.08 0.37 0.05 0.14 -0.18 0.07 -0.03 36 1 0.19 0.01 -0.09 0.27 0.13 -0.21 -0.11 -0.02 0.16 37 1 0.13 0.02 0.05 0.10 0.01 0.02 0.02 0.11 0.06 38 1 -0.01 -0.04 -0.03 -0.03 -0.05 -0.09 -0.11 0.09 -0.04 39 1 -0.06 0.11 0.02 -0.12 0.15 0.02 0.04 -0.20 0.01 40 1 -0.05 -0.04 -0.03 -0.06 -0.04 -0.03 -0.06 -0.04 -0.03 41 1 -0.05 0.12 0.01 -0.10 0.19 0.02 0.08 -0.29 -0.07 42 1 0.14 -0.06 0.05 0.07 -0.09 -0.02 0.27 -0.01 0.09 43 1 0.02 0.04 0.02 0.10 -0.13 0.04 0.02 -0.16 -0.01 44 1 -0.02 -0.13 -0.04 -0.03 0.02 0.05 -0.19 -0.15 -0.10 45 1 0.00 0.05 -0.03 0.10 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.05 0.04 -0.00 -0.04 -0.07 0.03 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.10 0.02 0.17 -0.10 -0.01 0.05 -0.00 48 1 -0.01 -0.25 -0.08 -0.12 0.13 -0.04 -0.03 0.04 0.00 16 17 18 A A A Frequencies -- 201.4609 211.7378 224.9829 Red. masses -- 4.6504 3.6833 1.4722 Frc consts -- 0.1112 0.0973 0.0439 IR Inten -- 3.7835 2.5921 0.2778 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.00 0.07 0.03 0.04 0.01 0.02 -0.01 2 9 -0.10 -0.06 0.13 0.04 0.00 -0.04 -0.01 0.03 0.04 3 9 0.07 0.04 -0.10 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.10 -0.05 0.02 -0.02 0.02 -0.01 -0.01 -0.01 5 7 0.01 0.06 -0.12 0.01 0.00 0.03 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.02 -0.10 0.03 -0.03 -0.01 0.04 -0.02 7 7 -0.05 0.16 -0.07 0.02 -0.01 0.02 -0.01 0.00 -0.02 8 7 -0.04 0.00 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.02 0.03 -0.03 -0.10 -0.02 -0.11 -0.04 -0.02 -0.00 10 6 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 11 6 0.01 -0.05 -0.00 -0.03 0.01 0.04 0.02 -0.00 -0.00 12 6 0.06 0.09 -0.08 -0.00 -0.01 0.01 0.01 -0.00 -0.02 13 6 0.00 -0.04 0.13 0.00 0.01 -0.03 0.01 -0.02 0.02 14 6 0.01 0.04 -0.07 0.14 0.03 0.04 0.07 -0.00 0.00 15 6 0.01 -0.09 -0.00 -0.05 0.04 0.06 -0.00 0.04 -0.00 16 6 -0.03 -0.05 0.10 0.01 0.01 -0.03 0.00 -0.02 0.03 17 6 0.06 -0.01 0.12 -0.01 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.11 -0.01 -0.01 -0.03 19 6 -0.02 -0.04 0.02 0.01 0.00 -0.00 0.01 -0.03 0.01 20 6 0.09 0.03 0.05 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.01 -0.03 -0.06 0.01 0.00 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.08 -0.01 0.06 -0.03 -0.09 0.01 -0.03 -0.03 23 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.04 -0.02 -0.07 -0.02 -0.12 -0.02 -0.02 -0.02 25 6 -0.08 0.12 0.04 0.01 -0.02 -0.01 0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.14 -0.04 -0.02 -0.04 -0.02 0.00 27 6 0.01 0.03 -0.02 0.02 0.00 -0.10 -0.01 -0.01 -0.02 28 6 -0.01 -0.03 0.02 -0.09 -0.02 0.11 -0.04 -0.00 0.03 29 6 0.03 -0.01 0.00 0.07 0.02 0.02 -0.01 0.00 0.01 30 6 0.01 -0.04 0.02 0.01 0.01 0.13 -0.03 0.01 0.03 31 6 0.01 -0.02 0.02 -0.00 0.00 0.11 -0.03 0.00 0.03 32 1 -0.01 -0.08 -0.03 -0.06 -0.01 -0.00 0.03 -0.03 -0.00 33 1 0.06 0.13 -0.14 0.00 -0.02 0.01 0.01 0.01 -0.04 34 1 0.11 0.17 -0.02 0.00 -0.01 0.01 0.02 0.01 -0.01 35 1 0.29 -0.05 0.11 0.47 -0.07 0.27 -0.34 0.27 -0.20 36 1 0.07 0.35 -0.30 0.24 0.25 -0.27 0.01 -0.47 0.29 37 1 -0.30 -0.10 -0.08 -0.15 -0.06 0.14 0.59 0.19 -0.08 38 1 -0.03 -0.11 -0.11 0.03 -0.02 0.00 -0.01 -0.01 -0.00 39 1 0.11 -0.02 0.16 -0.01 -0.00 -0.04 0.03 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.00 -0.00 -0.03 -0.01 41 1 0.13 0.06 0.04 -0.02 -0.03 -0.02 0.02 0.08 0.03 42 1 0.05 -0.12 -0.09 0.01 0.02 0.02 0.01 -0.03 -0.02 43 1 -0.01 0.15 -0.01 0.12 -0.06 -0.15 0.02 -0.06 -0.04 44 1 -0.12 0.19 0.12 0.01 -0.04 -0.02 0.00 0.03 0.03 45 1 -0.05 0.01 -0.00 -0.24 -0.06 -0.03 -0.06 -0.03 -0.00 46 1 0.01 0.04 -0.03 0.07 0.01 -0.18 -0.00 -0.02 -0.03 47 1 -0.02 -0.05 0.04 -0.15 -0.03 0.19 -0.04 0.00 0.04 48 1 0.05 -0.02 0.00 0.18 0.05 0.04 0.02 0.01 0.01 19 20 21 A A A Frequencies -- 239.4726 240.9857 278.6220 Red. masses -- 6.2117 4.1232 6.8156 Frc consts -- 0.2099 0.1411 0.3117 IR Inten -- 0.5394 0.3416 0.3188 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 0.03 0.09 -0.06 0.11 -0.03 -0.08 0.06 2 9 0.06 -0.26 -0.07 0.01 0.06 -0.07 0.05 0.01 -0.01 3 9 0.03 -0.20 -0.05 -0.09 0.03 0.05 0.02 0.01 -0.01 4 8 0.01 -0.03 0.00 0.03 -0.00 0.04 0.01 -0.10 0.01 5 7 0.01 0.02 -0.02 0.05 0.06 -0.00 -0.01 -0.03 -0.03 6 7 -0.01 -0.04 0.01 -0.01 -0.16 0.04 -0.10 0.20 0.07 7 7 -0.01 0.04 -0.02 0.00 0.07 -0.01 -0.00 -0.02 -0.01 8 7 -0.01 -0.00 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.01 9 7 -0.01 0.01 -0.01 0.00 0.05 -0.03 0.11 -0.14 -0.07 10 6 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 -0.03 0.02 11 6 -0.00 -0.02 0.01 -0.03 -0.04 0.03 -0.06 -0.03 0.02 12 6 -0.00 0.01 -0.01 0.02 0.03 -0.01 0.00 -0.01 -0.01 13 6 -0.02 0.05 0.01 -0.01 0.01 -0.06 -0.01 0.01 -0.00 14 6 0.00 0.02 -0.03 -0.08 0.10 -0.09 -0.10 0.09 -0.07 15 6 -0.00 -0.04 0.02 -0.00 -0.15 0.07 -0.07 0.02 0.05 16 6 -0.04 0.15 0.03 -0.01 -0.02 -0.07 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.00 -0.05 -0.01 -0.06 0.01 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.15 0.04 19 6 -0.10 0.43 0.10 -0.00 -0.09 -0.05 0.01 -0.01 0.01 20 6 0.00 -0.04 -0.01 -0.06 -0.03 -0.03 0.01 -0.01 -0.00 21 6 0.01 -0.00 -0.01 0.03 0.01 0.00 -0.00 -0.03 -0.01 22 6 0.02 0.03 0.00 0.04 0.11 0.03 -0.08 0.19 0.05 23 6 -0.04 0.14 0.03 -0.05 -0.05 -0.03 0.02 -0.00 0.00 24 6 -0.01 0.01 -0.01 -0.02 0.05 -0.02 0.02 -0.13 -0.03 25 6 -0.02 0.02 0.01 -0.04 0.02 -0.00 0.01 0.00 0.02 26 6 -0.01 0.01 -0.00 -0.02 0.04 -0.01 0.06 -0.22 -0.07 27 6 0.00 0.01 -0.01 0.01 0.06 -0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.03 0.03 -0.02 29 6 0.01 -0.00 0.00 0.04 -0.01 0.00 0.06 0.01 -0.01 30 6 0.01 -0.01 0.01 0.04 -0.05 0.01 0.03 0.26 0.01 31 6 0.01 -0.01 0.01 0.04 -0.04 0.01 0.05 0.23 -0.00 32 1 -0.01 -0.05 -0.01 -0.06 -0.07 -0.02 -0.06 -0.06 -0.00 33 1 -0.00 -0.01 0.01 0.03 -0.01 -0.03 0.00 0.01 -0.05 34 1 -0.03 0.02 -0.02 0.02 0.07 0.01 0.04 0.01 0.01 35 1 -0.21 0.18 -0.12 -0.41 0.38 -0.21 -0.15 0.19 -0.06 36 1 -0.03 -0.18 0.13 -0.16 -0.12 0.16 -0.13 0.16 -0.03 37 1 0.26 0.10 -0.12 0.27 0.19 -0.33 -0.09 0.06 -0.22 38 1 -0.00 -0.03 -0.03 0.03 -0.00 0.02 0.06 -0.09 -0.03 39 1 0.02 -0.11 -0.03 -0.08 0.01 -0.08 0.01 -0.01 -0.00 40 1 -0.11 0.48 0.11 0.03 -0.10 -0.03 0.00 -0.01 0.00 41 1 0.05 -0.28 -0.07 -0.08 0.01 -0.02 0.01 -0.01 -0.00 42 1 0.02 -0.03 -0.02 0.06 -0.00 0.01 -0.01 -0.05 -0.02 43 1 0.02 0.06 -0.00 0.05 0.24 0.01 -0.07 0.18 0.04 44 1 -0.04 0.04 0.02 -0.08 0.01 -0.00 0.02 0.03 0.04 45 1 -0.02 0.01 -0.00 -0.04 0.05 -0.01 0.10 -0.37 -0.08 46 1 0.01 0.02 -0.02 0.02 0.08 -0.04 0.12 -0.32 -0.09 47 1 -0.01 -0.01 0.02 -0.01 -0.05 0.03 0.01 0.03 0.00 48 1 0.02 -0.00 0.00 0.06 -0.01 0.00 0.04 -0.01 -0.01 22 23 24 A A A Frequencies -- 284.9387 289.1068 302.3047 Red. masses -- 8.0444 4.2625 7.5239 Frc consts -- 0.3848 0.2099 0.4051 IR Inten -- 0.5471 0.1569 3.5399 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.04 -0.07 -0.06 -0.08 -0.07 -0.02 0.08 -0.06 2 9 -0.07 -0.00 -0.00 -0.06 -0.01 -0.01 -0.18 -0.04 -0.01 3 9 -0.04 -0.03 0.02 -0.05 -0.02 0.04 -0.09 -0.04 0.13 4 8 -0.01 0.12 -0.03 0.09 0.05 0.10 0.38 -0.14 0.21 5 7 -0.01 -0.01 -0.01 0.06 0.12 0.04 0.04 -0.01 -0.13 6 7 0.15 0.02 -0.05 0.01 -0.07 -0.04 0.01 0.14 -0.03 7 7 -0.00 -0.01 -0.01 0.00 0.12 0.01 -0.01 0.06 -0.10 8 7 0.01 0.00 -0.00 -0.06 0.00 -0.02 0.02 -0.06 0.06 9 7 -0.19 -0.12 0.11 0.03 -0.02 -0.01 -0.02 -0.00 0.02 10 6 0.05 0.03 -0.03 0.02 0.00 0.03 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.05 0.00 0.01 0.01 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 14 6 -0.08 -0.02 -0.01 0.23 -0.16 0.09 -0.06 0.11 -0.05 15 6 0.16 -0.03 -0.07 0.01 -0.06 -0.03 0.01 0.10 -0.03 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.09 0.10 -0.01 -0.02 0.03 -0.00 0.01 -0.00 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.03 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.00 -0.00 -0.01 0.03 0.08 0.02 0.07 -0.09 -0.06 22 6 0.13 0.24 -0.00 -0.09 0.14 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 -0.02 24 6 0.05 -0.04 0.03 0.00 -0.02 -0.00 0.02 -0.00 0.02 25 6 0.00 -0.00 -0.00 -0.07 0.03 -0.03 -0.03 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.02 27 6 -0.08 -0.12 0.03 0.02 -0.04 -0.01 -0.01 0.00 0.02 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.01 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.06 0.07 0.01 0.05 -0.01 -0.02 -0.01 -0.00 31 6 -0.24 0.04 0.08 0.02 0.05 -0.01 -0.03 -0.01 -0.00 32 1 0.14 0.09 0.02 0.01 -0.04 -0.01 0.06 -0.07 0.06 33 1 -0.01 -0.00 0.05 0.01 -0.03 0.09 0.01 -0.04 0.11 34 1 -0.04 -0.04 -0.03 -0.08 0.08 0.04 -0.14 0.08 0.00 35 1 -0.03 -0.18 -0.06 0.27 -0.18 0.12 -0.05 0.18 -0.00 36 1 -0.13 0.16 0.03 0.31 -0.40 -0.01 -0.07 0.24 -0.05 37 1 -0.28 -0.10 -0.00 0.36 -0.05 0.30 -0.12 0.05 -0.18 38 1 -0.07 0.11 0.03 0.05 0.03 0.07 0.37 -0.16 -0.01 39 1 -0.03 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.00 -0.00 -0.01 0.07 0.09 0.05 0.13 -0.19 -0.08 43 1 0.13 0.35 -0.01 -0.14 0.24 0.04 0.03 -0.28 -0.03 44 1 0.01 0.00 -0.00 -0.14 -0.01 -0.06 -0.08 0.11 0.12 45 1 -0.02 -0.21 0.06 0.03 -0.09 -0.02 0.01 0.04 0.03 46 1 -0.13 -0.19 0.11 0.03 -0.06 -0.02 -0.03 0.00 0.05 47 1 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.02 -0.02 48 1 -0.10 -0.05 0.02 0.01 -0.01 -0.01 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 316.9560 338.9753 365.9327 Red. masses -- 7.6664 7.0480 5.4774 Frc consts -- 0.4538 0.4771 0.4321 IR Inten -- 1.3217 9.0740 2.9849 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.01 -0.01 -0.00 -0.03 -0.02 2 9 -0.24 -0.07 0.09 0.23 0.09 -0.06 0.05 -0.04 -0.01 3 9 0.02 -0.03 0.14 -0.02 0.01 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.04 -0.07 0.21 0.24 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.15 0.08 -0.03 -0.19 -0.10 -0.12 -0.04 6 7 -0.06 -0.04 0.06 -0.00 0.03 -0.00 0.02 -0.06 -0.01 7 7 -0.02 -0.07 -0.11 -0.00 0.07 -0.16 -0.03 -0.13 -0.01 8 7 0.08 -0.04 0.05 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.10 -0.11 -0.07 -0.06 0.10 0.07 0.09 -0.00 11 6 0.00 0.07 -0.07 -0.00 -0.04 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.04 -0.06 -0.06 0.05 0.14 0.08 -0.03 13 6 0.06 0.03 0.01 -0.05 -0.08 -0.01 -0.04 0.21 0.07 14 6 -0.02 -0.07 0.04 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.03 -0.04 0.01 -0.08 0.12 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.04 -0.09 -0.02 0.08 -0.06 -0.06 0.05 20 6 0.04 -0.00 -0.03 -0.05 0.02 0.08 -0.03 -0.20 0.05 21 6 0.05 -0.13 -0.07 0.13 -0.13 -0.10 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.00 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.02 -0.07 -0.00 0.05 -0.09 -0.13 0.03 24 6 -0.04 0.00 -0.06 0.00 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.04 0.00 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.00 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 29 6 0.06 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.07 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.12 0.20 -0.10 0.04 -0.07 0.03 -0.03 0.11 0.02 33 1 -0.03 -0.07 0.16 -0.02 -0.19 0.09 0.09 0.29 -0.20 34 1 -0.19 -0.13 -0.13 -0.21 0.15 0.09 0.36 0.04 0.04 35 1 -0.02 -0.19 -0.04 0.08 -0.10 0.06 0.05 0.04 0.07 36 1 -0.03 -0.10 0.07 0.01 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.05 0.15 -0.11 -0.08 0.05 0.14 0.08 0.13 38 1 -0.11 0.36 0.14 -0.28 0.17 0.27 0.21 0.03 -0.03 39 1 0.04 0.05 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.06 0.05 -0.04 -0.07 0.00 0.11 0.00 -0.07 0.10 41 1 0.07 -0.01 -0.04 -0.10 0.05 0.10 -0.01 -0.32 0.03 42 1 0.07 -0.20 -0.10 0.23 -0.25 -0.12 -0.14 -0.07 -0.06 43 1 -0.02 0.05 0.02 0.01 -0.05 -0.01 -0.04 0.12 0.02 44 1 0.05 0.07 0.10 -0.10 0.13 0.13 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.01 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.02 -0.12 -0.00 -0.00 0.01 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.0649 403.5537 406.0330 Red. masses -- 6.3524 4.7918 3.0776 Frc consts -- 0.5753 0.4598 0.2989 IR Inten -- 0.7577 4.4317 0.3434 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.06 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.01 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.04 0.01 0.02 0.00 4 8 0.23 0.07 -0.05 0.04 0.02 -0.02 -0.00 -0.01 0.00 5 7 0.00 0.06 0.09 -0.02 -0.03 0.01 0.01 0.01 -0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.02 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.04 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.07 -0.04 -0.15 0.03 0.14 0.13 -0.01 -0.03 -0.03 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.02 -0.01 0.01 13 6 0.06 -0.11 -0.02 0.06 -0.17 -0.03 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.15 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.02 0.01 17 6 -0.04 -0.12 0.03 0.03 -0.19 -0.03 -0.01 0.04 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.10 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.15 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.03 -0.09 0.04 -0.06 0.07 0.03 0.02 -0.03 -0.01 23 6 -0.11 0.02 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.01 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.06 -0.04 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.02 0.08 -0.03 -0.04 0.21 0.04 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.03 0.20 0.03 29 6 0.02 0.01 -0.02 0.02 -0.05 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.01 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.04 -0.04 33 1 0.00 0.02 0.02 0.04 0.12 -0.16 -0.02 -0.04 0.05 34 1 0.01 -0.10 -0.09 0.20 0.03 0.01 -0.06 -0.02 -0.01 35 1 -0.11 -0.28 -0.26 -0.01 0.26 0.18 -0.00 -0.06 -0.04 36 1 -0.13 -0.09 -0.01 -0.01 0.25 0.14 -0.00 -0.05 -0.03 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.08 -0.00 -0.04 -0.02 38 1 0.23 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.14 -0.04 0.03 -0.29 -0.07 -0.01 0.06 0.01 40 1 0.05 -0.01 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.17 -0.06 0.25 0.08 0.01 -0.05 -0.01 42 1 -0.05 0.16 0.08 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.11 0.16 0.07 0.02 0.01 -0.01 44 1 -0.04 -0.06 -0.09 0.06 -0.03 0.01 -0.02 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.14 -0.05 0.09 -0.45 -0.06 46 1 0.03 -0.03 -0.10 -0.02 0.17 -0.04 -0.08 0.41 0.07 47 1 -0.05 -0.05 0.03 -0.07 0.15 0.04 -0.07 0.42 0.05 48 1 0.06 0.01 -0.02 0.06 -0.11 -0.03 0.08 -0.45 -0.06 31 32 33 A A A Frequencies -- 424.1366 446.9974 463.4049 Red. masses -- 2.5094 5.5546 5.1434 Frc consts -- 0.2660 0.6539 0.6508 IR Inten -- 2.2742 0.3405 1.1836 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.09 -0.01 -0.03 -0.01 0.04 -0.01 2 9 -0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.00 -0.00 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 0.00 0.00 -0.01 4 8 -0.06 0.06 0.09 -0.07 -0.07 -0.01 -0.01 -0.00 -0.03 5 7 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 0.00 0.04 0.02 0.20 0.01 0.12 0.02 -0.13 -0.03 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 -0.01 -0.03 0.02 -0.12 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.02 -0.01 11 6 0.03 -0.07 -0.02 0.13 0.01 0.00 -0.01 0.02 0.04 12 6 0.17 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.00 13 6 0.01 -0.02 0.03 -0.00 0.01 0.02 0.01 0.00 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 0.01 0.00 0.01 0.05 0.05 15 6 0.01 -0.04 -0.01 0.14 0.03 -0.01 0.01 -0.06 0.00 16 6 -0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 17 6 0.03 -0.03 0.01 -0.01 0.12 0.04 -0.00 0.00 -0.00 18 6 0.00 0.02 0.01 0.12 -0.00 0.17 -0.02 0.06 -0.00 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.00 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.03 -0.00 -0.00 0.01 21 6 -0.04 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.00 -0.02 0.19 0.03 -0.15 -0.03 23 6 -0.02 0.03 -0.05 0.01 -0.07 -0.04 -0.00 -0.00 0.01 24 6 -0.01 0.02 -0.01 -0.03 0.03 -0.16 -0.06 0.32 0.05 25 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.00 -0.13 0.00 0.03 0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.00 0.03 0.01 28 6 -0.01 -0.01 -0.00 -0.07 -0.02 0.00 0.04 -0.19 -0.03 29 6 0.01 -0.02 -0.01 0.06 0.02 -0.09 0.03 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 -0.00 0.03 -0.02 0.10 0.01 31 6 -0.00 0.02 0.01 0.02 -0.01 0.14 -0.06 0.30 0.03 32 1 0.04 -0.11 -0.03 0.21 -0.02 0.05 -0.03 0.05 0.05 33 1 0.15 0.30 -0.44 -0.04 -0.08 0.19 -0.02 -0.03 0.09 34 1 0.58 0.23 0.20 -0.18 -0.02 0.00 -0.09 -0.04 -0.04 35 1 0.00 -0.10 -0.06 -0.07 -0.07 -0.08 0.01 0.10 0.08 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.03 0.03 0.03 37 1 -0.04 -0.09 -0.05 -0.10 -0.04 -0.04 0.05 0.06 0.03 38 1 -0.17 0.03 0.10 -0.06 -0.07 -0.04 0.02 0.01 -0.02 39 1 0.05 -0.06 0.02 -0.04 0.23 0.06 -0.01 0.00 -0.01 40 1 -0.04 0.00 -0.09 -0.05 0.12 -0.01 0.02 0.00 0.02 41 1 0.08 0.06 -0.05 0.06 -0.07 -0.05 -0.01 -0.00 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.02 -0.01 0.01 -0.02 -0.00 43 1 0.01 -0.11 0.01 -0.14 -0.05 0.32 0.02 -0.13 -0.03 44 1 0.06 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.00 0.01 45 1 -0.01 -0.03 -0.01 -0.24 -0.04 -0.14 0.05 -0.20 -0.02 46 1 0.00 -0.00 -0.02 0.03 0.03 -0.26 0.03 -0.18 -0.01 47 1 -0.01 -0.02 0.00 -0.12 -0.05 0.06 0.10 -0.47 -0.07 48 1 0.02 -0.04 -0.01 0.19 0.03 -0.08 0.08 -0.48 -0.06 34 35 36 A A A Frequencies -- 478.3550 517.3511 528.3900 Red. masses -- 3.0984 6.4415 4.8981 Frc consts -- 0.4177 1.0158 0.8057 IR Inten -- 8.5176 5.3203 18.6102 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.02 -0.04 0.10 3 9 0.00 -0.02 0.00 -0.17 -0.04 0.02 0.18 0.03 0.01 4 8 -0.00 -0.03 -0.00 0.08 0.01 -0.02 0.09 0.03 0.14 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.00 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 0.01 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.00 -0.04 0.00 0.04 -0.03 -0.08 0.02 -0.04 12 6 -0.02 -0.00 0.04 -0.04 -0.02 -0.02 -0.00 -0.02 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.05 0.11 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.12 -0.01 16 6 -0.05 0.21 0.05 0.01 -0.05 0.19 -0.05 -0.02 0.09 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.11 -0.09 0.01 -0.14 18 6 0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.15 -0.03 0.02 0.05 -0.19 -0.02 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.05 -0.24 -0.07 0.01 -0.11 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.25 0.12 0.02 0.04 24 6 0.00 0.01 -0.02 -0.00 0.01 0.01 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 0.03 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 29 6 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 31 6 -0.00 0.00 0.02 -0.00 0.01 -0.01 -0.02 0.03 0.06 32 1 0.01 -0.02 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.02 33 1 -0.02 -0.03 0.16 -0.04 -0.06 0.09 0.03 -0.00 -0.59 34 1 -0.13 -0.02 -0.00 -0.12 -0.08 -0.08 0.37 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.03 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.01 -0.02 0.01 0.02 -0.05 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.01 0.05 -0.00 0.01 0.04 38 1 -0.17 -0.09 -0.19 0.29 0.07 0.09 0.13 0.04 0.13 39 1 0.12 -0.55 -0.12 0.07 -0.03 0.25 -0.02 0.01 -0.07 40 1 0.10 -0.55 -0.13 -0.20 0.05 -0.39 -0.14 -0.04 -0.04 41 1 0.01 -0.01 -0.01 0.24 0.14 -0.32 -0.26 -0.04 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.01 0.04 -0.02 -0.04 0.12 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 46 1 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.01 0.00 0.00 -0.02 -0.00 0.04 -0.04 -0.02 48 1 0.03 -0.00 -0.01 -0.00 -0.02 0.00 0.06 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.4996 561.4077 567.5701 Red. masses -- 8.8907 1.3469 3.4479 Frc consts -- 1.5303 0.2501 0.6544 IR Inten -- 10.2595 100.1272 33.5692 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.15 0.00 0.02 -0.03 0.00 -0.03 0.03 2 9 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.02 -0.07 3 9 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.03 4 8 0.01 0.01 0.01 -0.03 0.01 -0.03 -0.01 -0.02 -0.02 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.02 0.00 0.00 -0.02 7 7 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.02 0.00 0.03 -0.09 -0.02 10 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 11 6 0.01 -0.00 -0.01 -0.02 -0.03 0.04 0.02 0.03 -0.05 12 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 0.01 0.00 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.03 15 6 0.01 0.02 -0.01 0.00 -0.07 0.01 -0.02 0.11 -0.01 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.00 -0.05 -0.02 -0.03 17 6 -0.01 0.00 -0.01 0.02 -0.02 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.04 0.12 0.00 0.03 0.02 0.01 -0.08 -0.02 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.06 -0.01 0.01 20 6 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.06 0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 22 6 0.07 0.00 0.14 0.01 -0.02 0.02 -0.02 0.07 -0.01 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.25 -0.06 0.10 0.00 0.02 -0.00 0.02 -0.11 -0.01 25 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 -0.26 -0.05 -0.01 0.01 -0.02 -0.01 -0.02 0.07 0.01 27 6 -0.17 -0.05 0.15 0.01 -0.02 -0.01 -0.02 0.08 0.02 28 6 -0.25 -0.04 -0.04 0.00 0.02 -0.00 -0.00 -0.05 -0.01 29 6 -0.13 -0.05 0.16 0.00 0.02 -0.01 0.00 -0.05 -0.01 30 6 0.09 0.02 -0.05 -0.01 0.03 0.00 0.04 -0.19 -0.03 31 6 0.28 0.06 -0.06 0.01 -0.06 0.01 -0.04 0.27 0.04 32 1 0.02 -0.01 0.00 -0.03 -0.02 0.03 0.04 -0.00 -0.05 33 1 0.00 -0.00 -0.05 -0.00 -0.01 -0.01 -0.01 0.01 0.04 34 1 0.03 0.00 -0.00 -0.00 -0.02 -0.04 -0.02 -0.00 -0.01 35 1 -0.01 -0.01 -0.02 0.01 0.07 0.07 -0.00 -0.11 -0.08 36 1 -0.01 0.01 0.01 0.02 0.01 -0.02 -0.02 -0.03 0.00 37 1 -0.01 -0.01 -0.02 0.02 0.00 -0.03 -0.04 -0.02 0.03 38 1 -0.01 -0.00 -0.00 0.74 0.26 0.56 0.49 0.13 0.31 39 1 -0.00 -0.00 -0.01 0.05 -0.01 0.03 0.09 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.07 -0.01 -0.07 -0.02 -0.01 41 1 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 42 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 43 1 0.04 0.01 0.15 -0.00 -0.07 0.03 -0.00 0.09 -0.02 44 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 45 1 -0.16 -0.03 -0.00 0.02 -0.06 -0.01 -0.07 0.37 0.06 46 1 -0.12 -0.03 0.07 0.01 -0.06 -0.01 -0.07 0.36 0.06 47 1 -0.37 -0.09 0.15 0.01 -0.02 -0.01 -0.05 0.21 0.03 48 1 -0.34 -0.08 0.13 0.01 -0.02 -0.01 -0.06 0.20 0.03 40 41 42 A A A Frequencies -- 572.7217 577.8548 609.8702 Red. masses -- 7.0161 4.3387 4.5948 Frc consts -- 1.3559 0.8536 1.0069 IR Inten -- 0.1187 3.2409 9.0176 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.05 -0.04 0.11 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.10 -0.03 -0.05 0.07 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.06 -0.01 0.03 -0.05 4 8 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.10 -0.03 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 6 7 -0.02 0.01 -0.03 0.03 -0.07 -0.06 0.06 0.01 -0.14 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 8 7 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 7 -0.08 0.00 -0.13 0.01 0.06 -0.01 0.05 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.01 -0.08 0.05 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.17 -0.03 0.04 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 -0.01 0.02 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.06 0.05 0.00 -0.07 14 6 0.00 0.00 0.01 -0.00 -0.03 -0.06 0.01 0.00 0.01 15 6 -0.01 -0.03 -0.01 -0.02 0.23 -0.04 0.10 0.13 -0.05 16 6 0.02 -0.01 -0.00 -0.11 -0.07 -0.03 0.09 0.19 0.03 17 6 -0.01 0.00 -0.00 0.08 -0.00 0.07 -0.08 -0.01 -0.09 18 6 -0.01 0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.04 -0.07 19 6 0.02 0.01 -0.00 -0.12 -0.02 0.02 0.13 0.02 -0.01 20 6 -0.01 -0.00 -0.00 0.09 0.01 0.05 -0.10 0.01 -0.03 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 22 6 -0.01 -0.00 -0.04 -0.02 0.02 -0.04 -0.06 0.01 -0.08 23 6 -0.01 -0.00 -0.00 0.01 0.02 -0.00 0.00 -0.10 0.00 24 6 0.07 -0.01 0.12 -0.04 0.12 0.03 -0.03 0.01 0.02 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 26 6 0.04 -0.01 0.12 -0.02 -0.01 0.02 -0.06 -0.00 0.03 27 6 0.08 0.00 0.10 -0.00 -0.03 0.02 -0.01 0.00 0.03 28 6 -0.13 0.00 -0.20 -0.03 -0.01 -0.01 -0.06 -0.02 0.00 29 6 -0.06 0.02 -0.25 -0.02 0.00 0.01 -0.02 -0.01 0.02 30 6 -0.08 0.00 -0.16 -0.03 0.15 0.01 -0.00 0.02 -0.01 31 6 0.22 -0.02 0.50 0.05 -0.15 -0.02 0.03 0.00 -0.05 32 1 -0.03 0.00 0.01 0.09 0.05 -0.11 0.27 -0.08 0.10 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.02 0.03 -0.08 34 1 -0.01 -0.00 0.00 -0.03 0.01 0.00 0.10 0.07 0.08 35 1 0.01 0.03 0.03 -0.01 -0.25 -0.19 -0.05 -0.03 -0.07 36 1 0.02 -0.01 -0.02 -0.04 -0.07 0.03 -0.08 0.18 0.14 37 1 0.02 0.01 -0.00 -0.07 -0.01 0.13 -0.10 -0.08 -0.11 38 1 -0.11 -0.03 -0.07 0.20 -0.01 0.00 0.31 0.10 0.41 39 1 -0.02 -0.00 -0.01 0.12 0.01 0.12 -0.13 0.04 -0.12 40 1 0.03 0.02 0.01 -0.19 0.02 -0.03 0.24 -0.05 0.05 41 1 -0.00 -0.00 -0.00 0.15 0.02 0.03 -0.21 0.12 0.02 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.02 0.03 0.02 43 1 0.03 -0.02 -0.07 -0.01 0.28 -0.06 0.02 0.16 -0.15 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.01 45 1 0.25 0.04 0.14 0.06 -0.32 -0.03 -0.04 -0.05 0.03 46 1 -0.03 -0.03 0.26 0.05 -0.30 -0.02 -0.00 -0.04 0.02 47 1 -0.02 0.06 -0.37 0.02 -0.30 -0.04 -0.07 -0.08 0.02 48 1 -0.25 0.00 -0.26 0.00 -0.27 -0.03 -0.05 -0.07 0.01 43 44 45 A A A Frequencies -- 611.1755 626.2307 638.2380 Red. masses -- 4.8715 5.5352 3.6446 Frc consts -- 1.0721 1.2789 0.8747 IR Inten -- 11.6392 10.9062 11.4981 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.02 0.05 -0.01 -0.11 -0.01 -0.01 -0.01 2 9 0.04 -0.03 -0.08 -0.02 -0.04 0.00 -0.01 0.02 -0.00 3 9 0.00 0.03 0.06 -0.12 0.01 -0.03 -0.04 -0.04 -0.02 4 8 0.09 0.09 -0.00 -0.05 0.01 0.01 0.00 0.05 0.02 5 7 -0.02 -0.03 -0.01 -0.01 -0.02 -0.02 -0.06 -0.07 -0.05 6 7 0.01 0.02 -0.04 -0.08 -0.04 0.13 -0.00 0.00 -0.01 7 7 0.03 0.05 0.06 0.01 0.03 0.02 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 -0.01 -0.00 -0.01 -0.04 -0.02 -0.04 9 7 0.01 0.00 -0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 10 6 0.01 -0.08 -0.08 -0.00 -0.05 0.00 0.00 -0.10 -0.04 11 6 0.07 -0.02 0.06 -0.12 -0.06 -0.01 0.03 -0.07 0.06 12 6 -0.03 -0.10 -0.16 -0.00 -0.03 -0.01 -0.02 -0.11 -0.12 13 6 -0.03 -0.09 0.04 0.12 -0.03 0.00 0.04 0.02 0.02 14 6 0.00 0.06 0.06 -0.03 -0.04 -0.06 -0.01 0.01 0.02 15 6 0.06 -0.08 0.01 -0.17 0.22 0.11 0.00 0.08 0.04 16 6 -0.18 0.24 0.06 0.09 0.15 -0.01 0.04 -0.02 -0.02 17 6 0.07 -0.00 0.07 0.07 -0.05 0.04 0.02 0.11 0.07 18 6 -0.02 0.05 -0.02 0.02 -0.16 0.03 0.01 -0.05 -0.02 19 6 -0.13 -0.03 0.01 0.11 0.07 -0.03 0.05 -0.07 -0.04 20 6 0.08 0.05 0.04 0.03 0.06 0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 0.01 0.02 0.01 0.05 0.08 0.06 22 6 -0.02 -0.02 -0.03 0.04 0.04 0.07 -0.01 0.01 -0.01 23 6 0.06 -0.22 -0.07 -0.02 -0.21 -0.05 -0.08 0.25 0.05 24 6 -0.00 -0.02 0.01 0.01 0.04 -0.01 -0.00 0.01 0.00 25 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 26 6 -0.01 -0.02 0.01 0.05 0.06 -0.03 -0.01 0.01 0.01 27 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 0.00 28 6 -0.02 0.01 0.00 0.07 -0.02 -0.01 -0.00 -0.01 -0.00 29 6 -0.01 0.01 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.02 -0.01 -0.01 0.05 0.01 -0.00 0.01 -0.00 31 6 0.00 0.01 -0.01 -0.02 -0.02 0.05 -0.00 -0.00 -0.01 32 1 0.04 0.04 0.08 -0.16 -0.06 -0.04 0.04 -0.05 0.09 33 1 -0.03 -0.11 -0.25 -0.00 -0.01 -0.09 -0.03 -0.07 -0.23 34 1 0.06 -0.14 -0.15 0.05 0.01 0.02 0.08 -0.10 -0.09 35 1 -0.03 0.13 0.08 -0.00 0.02 0.00 -0.04 0.12 0.06 36 1 -0.03 0.16 0.10 0.00 -0.06 -0.12 -0.03 0.14 0.04 37 1 -0.02 0.01 -0.08 -0.00 -0.04 -0.08 -0.03 -0.05 -0.16 38 1 -0.36 -0.04 -0.18 -0.03 0.02 0.10 -0.21 -0.00 0.03 39 1 0.10 0.04 0.12 -0.00 0.04 0.02 0.04 -0.03 0.02 40 1 -0.21 -0.04 -0.07 0.23 0.17 0.12 0.15 -0.32 -0.05 41 1 0.08 0.37 0.09 0.06 0.39 0.14 0.21 -0.52 -0.09 42 1 0.05 0.15 0.11 0.04 0.05 0.04 0.12 0.20 0.15 43 1 0.03 -0.12 -0.07 -0.12 0.37 0.17 -0.03 0.15 0.00 44 1 -0.01 -0.04 -0.05 -0.02 -0.01 -0.01 -0.04 -0.04 -0.05 45 1 -0.01 0.04 0.02 0.07 -0.08 -0.04 0.00 -0.03 0.00 46 1 -0.01 0.03 0.02 0.02 -0.08 -0.03 0.01 -0.02 0.00 47 1 -0.03 0.06 0.01 0.12 -0.15 -0.06 0.01 -0.06 -0.01 48 1 -0.03 0.05 0.01 0.08 -0.14 -0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.9083 668.7110 687.2947 Red. masses -- 7.4941 4.3482 4.2738 Frc consts -- 1.9345 1.1456 1.1895 IR Inten -- 0.3827 14.1335 6.1538 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.00 -0.00 0.02 0.04 -0.01 -0.02 -0.03 0.06 5 7 0.02 0.02 0.02 0.19 0.16 0.19 0.01 0.02 0.02 6 7 0.01 -0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.03 7 7 -0.01 -0.01 -0.01 -0.12 -0.07 -0.08 0.04 0.04 0.03 8 7 0.01 0.01 0.01 0.05 0.15 0.08 0.07 0.07 0.07 9 7 0.02 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 -0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.05 -0.11 -0.05 -0.06 -0.02 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.01 15 6 -0.02 0.01 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.01 0.02 18 6 0.01 -0.02 0.02 0.01 -0.07 -0.02 -0.05 0.29 0.05 19 6 -0.00 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.01 -0.01 -0.01 -0.15 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 -0.00 0.05 -0.01 0.01 -0.01 0.01 -0.06 0.01 23 6 0.00 -0.01 -0.00 -0.02 0.06 0.01 -0.04 -0.00 0.00 24 6 0.03 -0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.03 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.05 -0.07 -0.06 26 6 -0.18 -0.07 0.29 0.00 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.02 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.31 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.07 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.01 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.01 31 6 -0.14 0.01 -0.27 0.01 -0.00 0.01 -0.00 0.01 -0.00 32 1 -0.03 -0.01 -0.02 0.03 -0.04 0.08 -0.01 0.02 -0.04 33 1 0.01 -0.02 0.01 0.10 -0.27 -0.07 -0.04 -0.05 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.08 0.02 -0.01 35 1 -0.01 -0.00 -0.01 -0.03 0.11 0.06 0.02 -0.07 -0.03 36 1 -0.01 -0.01 -0.01 -0.03 0.12 0.03 0.02 -0.08 -0.04 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.16 0.00 0.04 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.03 0.07 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.03 0.03 0.05 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.14 -0.04 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.11 -0.02 0.12 0.00 0.04 42 1 -0.04 -0.04 -0.04 -0.43 -0.32 -0.39 -0.11 -0.14 -0.12 43 1 -0.06 0.03 0.11 -0.04 0.18 0.00 0.10 -0.49 -0.04 44 1 -0.00 -0.00 -0.00 -0.06 -0.04 -0.09 -0.16 -0.20 -0.17 45 1 -0.10 -0.07 0.29 0.01 -0.03 -0.02 -0.02 0.08 0.01 46 1 0.33 0.05 0.09 -0.01 -0.02 -0.00 -0.00 0.05 0.00 47 1 -0.27 -0.06 -0.06 0.03 -0.07 -0.01 -0.06 0.29 0.04 48 1 0.16 0.05 -0.25 0.00 -0.07 0.00 -0.05 0.28 0.04 49 50 51 A A A Frequencies -- 692.8139 710.3309 716.4794 Red. masses -- 4.0237 4.1247 2.7519 Frc consts -- 1.1379 1.2262 0.8323 IR Inten -- 27.8239 14.3265 1.0785 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 0.01 3 9 -0.02 -0.01 -0.01 0.09 0.01 0.02 -0.02 0.00 -0.00 4 8 -0.00 0.00 0.01 0.02 0.02 -0.07 0.01 0.03 -0.01 5 7 0.07 0.06 0.07 -0.02 -0.03 -0.03 0.01 -0.02 0.00 6 7 0.02 -0.08 -0.01 -0.06 -0.11 0.05 0.04 0.03 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.03 0.01 -0.01 0.01 0.01 8 7 -0.15 -0.13 -0.14 -0.00 0.02 0.01 -0.02 0.01 -0.01 9 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.12 -0.02 0.02 -0.01 -0.01 -0.02 11 6 -0.01 0.00 -0.00 0.11 -0.06 0.03 -0.03 -0.07 0.05 12 6 0.02 -0.05 -0.02 0.08 0.03 0.12 0.02 -0.07 -0.04 13 6 0.02 -0.03 -0.01 -0.01 -0.08 -0.00 -0.04 0.21 0.04 14 6 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.02 15 6 -0.02 0.07 0.00 -0.06 0.15 0.16 0.03 0.02 -0.04 16 6 0.01 0.03 0.00 -0.07 0.04 0.02 0.04 -0.16 -0.04 17 6 0.02 0.02 0.01 -0.10 0.00 0.00 0.04 -0.06 -0.02 18 6 -0.02 0.11 0.02 -0.06 0.12 -0.02 0.02 0.02 0.01 19 6 0.02 -0.01 -0.01 -0.06 -0.04 0.01 -0.01 0.05 0.01 20 6 0.02 -0.02 0.02 -0.07 -0.03 -0.08 -0.00 0.09 0.03 21 6 0.04 0.08 0.05 0.00 0.01 -0.01 -0.00 0.02 -0.00 22 6 0.01 -0.02 0.00 0.03 -0.11 -0.04 0.02 -0.10 -0.01 23 6 -0.01 0.02 0.01 0.03 0.04 0.00 0.01 -0.09 -0.02 24 6 -0.00 0.02 0.00 -0.01 0.07 0.01 -0.01 0.05 0.00 25 6 0.13 0.18 0.14 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.04 -0.01 0.04 -0.06 -0.01 -0.01 -0.03 0.00 27 6 0.01 -0.03 -0.00 0.02 -0.07 0.00 -0.00 -0.05 -0.01 28 6 -0.00 0.02 0.00 0.02 0.07 -0.00 -0.02 0.04 0.01 29 6 -0.00 0.02 0.00 -0.01 0.06 0.01 -0.02 0.04 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.10 -0.02 0.01 -0.08 -0.01 31 6 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.05 -0.03 0.02 -0.03 0.11 33 1 0.06 -0.14 -0.08 0.04 0.11 0.32 0.02 -0.09 -0.02 34 1 0.05 -0.06 -0.01 -0.07 0.01 0.07 0.01 -0.11 -0.06 35 1 -0.00 0.00 -0.00 -0.10 -0.04 -0.12 0.02 0.15 0.13 36 1 -0.01 0.01 0.00 -0.10 0.17 0.17 0.03 0.03 -0.07 37 1 -0.01 -0.00 -0.01 -0.10 -0.11 -0.18 0.04 -0.02 -0.11 38 1 0.05 0.02 0.07 -0.00 0.03 0.01 -0.06 0.01 0.00 39 1 0.02 0.04 0.02 -0.11 0.06 0.02 0.08 -0.25 -0.06 40 1 0.05 -0.04 0.01 -0.14 -0.12 -0.10 -0.05 0.28 0.07 41 1 0.05 -0.01 0.01 -0.14 -0.02 -0.06 0.03 -0.03 0.00 42 1 0.11 0.21 0.15 0.00 0.01 -0.01 -0.02 0.04 -0.00 43 1 0.03 -0.14 -0.01 -0.11 0.51 0.04 -0.14 0.72 0.08 44 1 0.41 0.48 0.42 -0.05 -0.03 -0.04 -0.00 0.01 -0.01 45 1 -0.00 0.03 0.00 0.06 -0.06 -0.01 -0.01 -0.11 -0.01 46 1 -0.00 0.01 0.00 0.01 -0.04 0.01 -0.00 -0.06 -0.01 47 1 -0.02 0.11 0.02 0.00 0.20 0.00 -0.03 0.09 0.02 48 1 -0.02 0.11 0.01 -0.04 0.22 0.03 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 722.4906 752.6050 760.7551 Red. masses -- 2.2064 7.3343 3.2581 Frc consts -- 0.6786 2.4476 1.1110 IR Inten -- 45.3535 2.4948 23.0666 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.01 -0.01 0.18 0.04 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.01 -0.01 0.04 -0.00 -0.01 0.01 5 7 -0.00 0.03 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.00 6 7 0.00 0.07 -0.00 0.02 0.02 -0.02 -0.01 0.05 0.01 7 7 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 8 7 0.02 -0.03 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.04 0.03 0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.00 11 6 -0.05 0.06 -0.04 -0.08 0.04 -0.03 0.00 0.02 -0.01 12 6 -0.07 0.07 -0.02 0.01 -0.07 -0.05 0.03 -0.03 0.01 13 6 0.03 -0.12 -0.03 0.02 -0.02 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 -0.00 -0.02 0.02 0.01 0.00 0.01 0.00 15 6 0.01 -0.10 -0.06 -0.00 -0.02 -0.08 0.00 -0.03 0.00 16 6 -0.00 0.10 0.02 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.04 0.01 -0.32 -0.17 0.38 0.01 0.01 -0.01 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.18 -0.02 19 6 0.02 -0.02 -0.01 0.18 0.07 -0.14 -0.01 -0.00 0.00 20 6 0.03 -0.05 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.10 0.00 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.02 0.05 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.04 0.22 0.03 25 6 0.03 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.07 -0.01 27 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.02 -0.07 -0.01 28 6 -0.01 0.03 0.01 -0.01 0.01 -0.00 -0.02 0.12 0.01 29 6 -0.01 0.03 0.00 0.00 0.01 -0.00 -0.02 0.12 0.02 30 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 0.04 -0.21 -0.03 31 6 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.04 0.05 -0.04 -0.05 0.05 0.00 -0.00 0.01 -0.02 33 1 -0.05 0.05 -0.10 0.02 -0.11 -0.09 0.03 -0.03 0.01 34 1 -0.00 0.10 0.01 0.04 -0.09 -0.05 0.03 -0.03 0.01 35 1 0.05 -0.05 0.01 0.05 0.03 0.08 -0.00 -0.02 -0.02 36 1 0.05 -0.12 -0.07 0.06 -0.10 -0.10 -0.00 -0.00 0.02 37 1 0.04 0.08 0.16 0.06 0.08 0.12 -0.01 0.01 0.03 38 1 0.04 -0.02 -0.03 0.07 0.01 0.06 0.00 -0.01 0.01 39 1 -0.01 0.17 0.03 -0.32 -0.12 0.41 0.01 0.00 -0.02 40 1 0.08 -0.15 -0.01 0.24 0.06 -0.10 -0.01 -0.00 0.00 41 1 0.03 0.05 0.02 0.06 0.06 -0.06 -0.01 -0.00 0.00 42 1 0.03 -0.04 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.00 43 1 -0.16 0.81 0.10 -0.01 0.02 0.03 0.11 -0.57 -0.07 44 1 0.03 -0.01 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.01 -0.13 -0.02 -0.00 -0.03 -0.01 0.09 -0.45 -0.07 46 1 0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.09 -0.45 -0.06 47 1 -0.02 0.05 0.01 -0.01 0.00 0.00 -0.01 0.05 0.00 48 1 -0.02 0.09 0.01 0.01 0.01 -0.00 -0.01 0.05 0.01 55 56 57 A A A Frequencies -- 770.0343 772.4061 783.2597 Red. masses -- 4.5368 3.0363 6.6304 Frc consts -- 1.5850 1.0673 2.3966 IR Inten -- 0.8846 17.3861 7.4559 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.04 0.00 0.01 -0.04 -0.06 -0.01 -0.00 2 9 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.03 -0.04 -0.07 0.09 -0.00 -0.01 0.00 5 7 0.01 -0.13 -0.03 0.02 -0.04 0.01 0.00 -0.03 -0.01 6 7 0.04 0.01 -0.05 -0.07 0.01 0.07 0.01 -0.01 0.11 7 7 -0.03 0.09 0.01 -0.02 0.03 -0.00 -0.01 0.02 0.00 8 7 -0.07 0.08 -0.01 -0.03 0.03 -0.01 -0.01 0.02 -0.00 9 7 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.18 0.05 -0.08 10 6 0.05 -0.03 0.01 -0.02 -0.02 0.01 -0.00 0.00 0.00 11 6 -0.17 0.06 -0.05 0.14 0.17 -0.12 -0.07 0.02 -0.03 12 6 0.24 -0.21 0.18 0.04 -0.15 -0.03 0.05 -0.05 0.04 13 6 0.02 -0.08 -0.04 -0.01 0.05 0.01 0.00 -0.03 -0.01 14 6 -0.04 0.05 0.04 0.03 0.08 0.02 -0.02 0.01 -0.01 15 6 -0.03 0.02 -0.16 -0.00 -0.12 0.11 -0.03 -0.01 0.06 16 6 -0.03 0.04 0.01 0.02 -0.02 -0.01 -0.00 0.01 0.00 17 6 0.02 0.02 -0.06 0.01 0.01 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.06 -0.04 0.01 -0.03 0.16 0.04 -0.07 19 6 -0.03 -0.02 0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.03 -0.00 0.03 0.01 0.00 -0.02 -0.00 21 6 0.01 0.06 -0.06 0.00 0.03 -0.02 0.00 0.01 -0.01 22 6 -0.01 -0.03 0.06 0.01 -0.02 -0.04 0.06 0.03 -0.11 23 6 -0.01 0.04 0.01 0.00 -0.02 0.00 -0.00 0.01 0.00 24 6 -0.02 -0.03 0.01 -0.00 -0.02 0.00 0.18 0.05 -0.08 25 6 -0.09 0.06 -0.02 -0.03 0.03 -0.01 -0.02 0.01 -0.00 26 6 -0.01 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.04 0.31 27 6 0.02 0.01 0.01 0.01 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.03 0.23 29 6 0.03 -0.01 0.01 0.01 -0.01 0.01 -0.17 -0.01 -0.16 30 6 0.01 0.02 0.00 0.00 0.01 -0.00 -0.10 -0.03 0.05 31 6 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.14 0.03 -0.06 32 1 -0.14 0.17 0.04 0.05 0.02 -0.28 -0.12 0.04 -0.05 33 1 0.22 -0.18 0.24 0.07 -0.18 -0.17 0.05 -0.05 0.04 34 1 0.16 -0.25 0.13 0.14 -0.14 0.00 0.04 -0.05 0.04 35 1 0.10 0.13 0.21 -0.06 -0.36 -0.31 0.03 0.00 0.03 36 1 0.11 -0.16 -0.22 -0.11 0.05 0.36 0.03 -0.09 -0.08 37 1 0.12 0.16 0.19 -0.15 0.10 0.35 0.03 0.05 0.08 38 1 -0.02 -0.01 0.01 0.09 -0.04 0.08 0.01 -0.01 -0.01 39 1 -0.03 0.22 -0.03 0.04 -0.12 -0.04 -0.02 0.09 0.02 40 1 -0.04 -0.10 -0.02 0.04 0.06 0.04 0.01 -0.03 -0.01 41 1 -0.08 0.17 0.04 0.02 -0.12 -0.02 -0.02 0.09 0.02 42 1 -0.04 0.15 -0.03 -0.04 0.06 -0.02 -0.00 0.03 -0.01 43 1 -0.02 0.06 0.07 -0.04 0.20 -0.01 -0.02 -0.03 -0.04 44 1 -0.10 0.02 -0.07 -0.02 0.02 -0.02 -0.02 0.00 -0.01 45 1 0.01 0.06 -0.03 0.04 0.02 -0.00 -0.30 -0.09 0.28 46 1 0.04 0.07 -0.03 0.01 0.03 0.02 -0.43 -0.09 0.11 47 1 -0.02 -0.00 -0.00 0.02 -0.01 -0.02 0.11 0.01 0.10 48 1 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.15 58 59 60 A A A Frequencies -- 824.0224 834.5340 839.1863 Red. masses -- 1.4129 1.4288 1.4129 Frc consts -- 0.5653 0.5863 0.5862 IR Inten -- 0.8459 67.4972 13.8864 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.08 0.01 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.12 -0.02 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.02 0.00 -0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.02 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 39 1 -0.09 0.41 0.08 -0.03 0.15 0.03 -0.00 0.00 0.00 40 1 0.11 -0.53 -0.12 -0.16 0.78 0.18 -0.00 0.01 0.00 41 1 -0.12 0.65 0.15 -0.10 0.48 0.11 -0.00 0.01 0.00 42 1 -0.03 -0.03 -0.03 0.05 0.06 0.06 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.06 0.01 44 1 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.13 0.67 0.09 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.20 -0.03 47 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.12 0.62 0.09 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.19 -0.03 61 62 63 A A A Frequencies -- 843.7812 861.8049 877.5072 Red. masses -- 1.3469 1.5438 4.8988 Frc consts -- 0.5650 0.6755 2.2225 IR Inten -- 14.6292 26.2014 32.8118 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.08 7 7 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.01 -0.07 -0.01 0.14 0.04 -0.08 19 6 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.10 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.01 0.02 0.00 0.36 0.09 -0.10 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.11 0.02 0.03 0.01 -0.02 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.05 -0.01 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.02 -0.00 -0.02 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.02 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.03 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.10 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.51 0.61 0.56 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.62 0.14 -0.30 44 1 0.06 0.07 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 -0.00 0.00 0.00 -0.01 0.06 0.01 0.04 0.03 -0.09 46 1 0.00 -0.00 0.00 -0.11 0.59 0.08 0.06 0.00 0.11 47 1 -0.00 0.00 0.00 -0.01 0.07 0.01 -0.20 -0.02 0.01 48 1 -0.00 -0.00 0.00 -0.14 0.74 0.10 -0.15 -0.04 0.15 64 65 66 A A A Frequencies -- 885.9616 919.8621 923.5795 Red. masses -- 1.3780 2.6105 4.8837 Frc consts -- 0.6373 1.3014 2.4544 IR Inten -- 5.3425 12.6324 3.8517 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.08 0.05 -0.14 0.03 0.02 -0.04 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.02 0.00 0.04 -0.12 0.01 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.01 0.02 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.03 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.06 0.20 -0.04 -0.02 0.06 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.01 0.01 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 17 6 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.06 -0.01 -0.05 0.30 0.03 0.26 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.01 26 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.10 0.00 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.01 0.02 -0.13 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.02 -0.46 -0.03 0.02 -0.15 34 1 0.02 0.01 0.02 0.41 0.26 0.54 0.13 0.09 0.17 35 1 -0.00 0.00 0.00 -0.04 0.02 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.10 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.03 -0.03 -0.04 -0.10 -0.02 0.03 38 1 -0.00 0.00 -0.00 0.10 0.06 -0.12 0.02 0.02 -0.03 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.02 -0.03 0.01 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.02 0.00 0.01 41 1 0.00 -0.00 -0.00 0.07 0.05 0.02 0.01 0.05 0.01 42 1 -0.06 -0.08 -0.07 0.09 -0.03 -0.03 0.03 -0.01 -0.01 43 1 0.00 0.00 -0.00 -0.12 -0.01 -0.01 0.59 0.12 0.04 44 1 0.52 0.61 0.56 -0.09 -0.02 0.01 -0.03 -0.01 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.00 0.08 46 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.07 47 1 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.15 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.10 0.04 -0.12 67 68 69 A A A Frequencies -- 957.5861 961.7168 965.7209 Red. masses -- 1.3738 1.3078 5.5269 Frc consts -- 0.7422 0.7127 3.0369 IR Inten -- 2.0546 0.1602 20.3784 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.03 5 7 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.01 0.10 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.15 0.13 0.01 8 7 -0.03 0.02 0.01 -0.00 0.00 0.00 0.35 -0.19 -0.12 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 0.06 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.01 11 6 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.02 12 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.05 13 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 14 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.02 15 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.02 16 6 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.03 -0.12 -0.02 -0.00 0.00 0.00 0.01 -0.05 -0.01 18 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 19 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 -0.01 0.07 0.04 0.00 -0.00 -0.00 -0.01 0.02 0.02 21 6 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.12 0.17 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.05 0.21 -0.19 26 6 0.00 0.00 0.00 -0.02 0.11 0.01 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.02 -0.12 -0.02 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 30 6 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.01 0.03 0.00 0.00 0.00 -0.00 -0.08 -0.06 33 1 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.04 34 1 0.01 -0.05 -0.02 -0.00 -0.00 -0.00 0.10 -0.03 0.09 35 1 -0.02 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 36 1 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.01 0.01 0.06 37 1 -0.00 -0.06 -0.10 0.00 -0.00 -0.00 -0.02 0.04 0.10 38 1 0.02 -0.01 -0.11 0.00 0.00 0.00 -0.09 -0.01 0.05 39 1 -0.21 0.78 0.14 0.00 -0.01 -0.00 -0.10 0.32 0.04 40 1 -0.02 0.08 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.03 41 1 0.13 -0.47 -0.10 -0.00 0.00 0.00 0.04 -0.16 -0.03 42 1 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.41 0.18 0.18 43 1 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.00 -0.00 44 1 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.29 0.33 -0.03 45 1 0.00 -0.00 0.00 0.12 -0.63 -0.09 -0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 47 1 0.01 0.01 0.00 -0.14 0.73 0.10 -0.01 0.00 0.00 48 1 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.01 0.00 70 71 72 A A A Frequencies -- 981.8167 984.9371 987.8190 Red. masses -- 2.6087 1.3115 2.5260 Frc consts -- 1.4816 0.7496 1.4523 IR Inten -- 22.0256 0.3685 36.4263 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.03 -0.01 0.07 3 9 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 0.07 0.01 0.03 4 8 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.03 -0.02 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 6 7 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 -0.00 0.00 0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.11 0.17 -0.02 -0.00 0.00 0.00 0.01 0.07 -0.00 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.03 0.00 -0.00 0.00 -0.04 -0.05 0.02 13 6 -0.06 -0.07 0.01 -0.00 -0.00 0.00 0.06 0.01 -0.04 14 6 0.01 -0.13 -0.06 0.00 -0.00 -0.00 -0.02 -0.09 -0.06 15 6 0.04 -0.02 0.07 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.05 17 6 0.01 0.04 0.02 0.00 0.00 0.00 -0.02 0.03 -0.01 18 6 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.00 0.09 0.00 -0.00 0.01 -0.06 0.03 -0.16 20 6 0.02 0.01 -0.09 0.00 0.00 -0.01 -0.01 -0.06 0.17 21 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.03 -0.00 0.02 0.00 -0.00 0.00 -0.05 -0.00 -0.04 24 6 -0.02 -0.01 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 27 6 -0.00 0.01 -0.00 0.02 -0.12 -0.02 0.00 -0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 -0.01 -0.02 -0.02 0.10 0.01 0.00 0.01 -0.02 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.04 0.29 0.21 0.00 0.01 0.01 -0.02 0.33 0.16 33 1 0.07 -0.11 0.02 0.00 -0.00 0.00 -0.03 -0.02 -0.20 34 1 0.04 -0.16 -0.04 -0.00 -0.00 -0.00 0.16 -0.07 0.08 35 1 -0.04 0.15 0.05 -0.00 0.00 0.00 0.01 0.11 0.08 36 1 0.03 0.05 -0.17 0.00 -0.00 -0.01 0.05 -0.05 -0.23 37 1 0.07 -0.21 -0.43 0.00 -0.01 -0.01 0.09 -0.09 -0.24 38 1 0.17 0.00 -0.23 0.01 0.00 -0.01 0.11 -0.00 -0.06 39 1 0.27 -0.23 0.16 0.01 -0.00 0.01 -0.25 -0.21 -0.32 40 1 0.24 -0.03 0.25 0.01 -0.00 0.02 -0.29 0.02 -0.38 41 1 0.02 0.11 -0.08 0.00 0.00 -0.01 -0.03 0.04 0.21 42 1 -0.07 0.05 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 43 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 44 1 -0.04 0.05 -0.01 -0.00 0.00 -0.00 -0.06 0.02 0.01 45 1 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 46 1 0.01 -0.05 -0.02 -0.14 0.73 0.10 -0.00 0.02 -0.01 47 1 0.03 0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 48 1 0.00 0.05 -0.01 0.12 -0.62 -0.08 0.01 -0.01 -0.02 73 74 75 A A A Frequencies -- 1008.3565 1031.2593 1035.5949 Red. masses -- 2.6723 2.7156 3.1615 Frc consts -- 1.6009 1.7016 1.9977 IR Inten -- 44.5422 65.2908 4.2843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.00 0.04 0.03 -0.08 -0.01 0.00 0.01 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.03 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.05 0.02 -0.08 -0.08 -0.02 0.12 0.09 0.04 -0.14 8 7 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 0.17 -0.11 0.03 -0.03 0.03 0.13 0.00 0.07 0.03 11 6 0.02 0.10 -0.00 -0.04 -0.00 0.13 -0.02 -0.03 0.03 12 6 -0.11 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.04 -0.01 13 6 0.06 0.06 0.04 0.01 -0.01 0.01 0.02 -0.01 0.00 14 6 -0.08 -0.03 -0.06 -0.05 0.04 -0.13 0.02 0.01 -0.01 15 6 0.03 0.01 0.06 0.08 0.01 0.14 -0.01 0.01 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.03 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.11 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.07 -0.00 -0.06 -0.07 0.01 0.06 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.04 0.01 -0.02 25 6 0.02 -0.01 0.01 -0.03 0.03 -0.01 0.03 -0.03 0.01 26 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.01 0.16 27 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.09 0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.15 29 6 0.00 0.00 -0.02 0.00 -0.00 0.02 0.05 -0.02 0.18 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.01 -0.32 -0.04 -0.06 -0.14 -0.07 33 1 -0.14 0.11 -0.28 0.01 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.05 0.15 -0.02 0.03 -0.01 0.09 -0.20 -0.07 35 1 0.12 0.08 0.17 0.15 -0.35 -0.18 -0.01 -0.10 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.42 -0.18 -0.03 0.00 0.10 37 1 0.17 0.12 0.07 -0.01 0.20 0.43 -0.06 -0.01 0.05 38 1 -0.10 -0.02 0.16 -0.00 0.03 -0.05 0.05 0.01 -0.08 39 1 0.02 0.18 0.10 0.01 -0.03 -0.02 0.01 -0.05 -0.01 40 1 0.00 -0.01 0.17 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.15 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.01 -0.01 0.02 0.10 -0.02 -0.06 -0.15 0.06 0.07 43 1 0.02 0.00 -0.01 -0.16 -0.05 0.14 -0.13 -0.04 0.14 44 1 -0.09 0.01 0.06 0.14 -0.02 -0.10 -0.17 0.03 0.11 45 1 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.32 0.03 0.18 46 1 0.01 -0.00 -0.01 0.02 0.00 -0.04 0.07 0.07 -0.37 47 1 0.02 0.00 0.01 -0.00 0.00 -0.03 0.04 0.06 -0.37 48 1 0.00 0.01 -0.02 0.01 0.00 0.02 0.31 0.03 0.21 76 77 78 A A A Frequencies -- 1038.1867 1067.0409 1068.3301 Red. masses -- 2.9596 2.4112 2.8554 Frc consts -- 1.8794 1.6175 1.9201 IR Inten -- 28.0699 22.2360 59.6655 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 8 -0.00 -0.02 0.01 -0.04 -0.03 0.04 -0.00 0.01 -0.03 5 7 0.04 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.02 -0.01 0.02 -0.04 0.00 -0.07 0.03 -0.01 0.16 7 7 -0.13 -0.05 0.19 -0.04 -0.01 0.05 -0.03 -0.00 0.03 8 7 0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.10 -0.07 0.07 0.10 -0.01 0.02 0.15 0.14 11 6 0.04 0.07 -0.05 -0.05 -0.03 -0.01 0.03 -0.07 0.02 12 6 -0.03 0.05 0.03 -0.08 -0.04 0.01 -0.06 -0.06 -0.05 13 6 -0.02 0.03 0.00 0.11 0.01 -0.00 0.11 -0.01 0.01 14 6 -0.01 -0.04 0.03 0.08 -0.02 0.03 0.01 0.01 0.01 15 6 -0.01 -0.02 -0.02 -0.06 -0.00 -0.03 -0.05 0.02 -0.15 16 6 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.03 17 6 0.00 -0.01 0.00 -0.02 -0.01 0.03 -0.01 0.01 0.01 18 6 -0.02 -0.00 0.00 0.09 0.02 -0.01 -0.06 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.08 -0.03 0.07 -0.06 -0.02 0.04 20 6 0.01 0.00 0.01 -0.01 0.01 -0.07 -0.03 0.01 -0.06 21 6 0.10 -0.01 -0.09 0.07 -0.01 -0.06 0.04 -0.00 -0.04 22 6 0.01 0.00 0.01 0.03 0.00 0.04 -0.02 0.00 -0.06 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.08 0.02 -0.04 -0.07 -0.02 0.03 25 6 -0.04 0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 26 6 0.04 -0.01 0.11 -0.01 0.00 -0.04 0.01 -0.00 0.03 27 6 -0.06 0.00 -0.10 0.03 -0.00 0.04 -0.02 -0.00 -0.03 28 6 -0.05 0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.00 0.01 29 6 0.04 -0.01 0.10 -0.02 -0.01 0.03 0.02 0.01 -0.03 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.23 0.03 -0.13 0.23 -0.22 0.11 33 1 -0.04 0.07 -0.00 -0.09 0.08 -0.23 -0.05 -0.05 -0.23 34 1 -0.08 0.28 0.13 0.18 -0.08 0.07 0.14 -0.15 -0.03 35 1 -0.03 0.20 0.14 -0.12 0.01 -0.12 0.02 -0.02 0.00 36 1 0.02 0.10 -0.08 -0.08 0.24 0.28 -0.00 -0.01 0.04 37 1 0.07 -0.06 -0.20 -0.10 -0.15 -0.18 -0.01 0.02 0.06 38 1 -0.06 -0.02 0.12 0.07 -0.01 -0.09 0.11 0.02 -0.19 39 1 -0.01 0.07 0.02 -0.08 -0.05 -0.05 -0.06 -0.07 -0.08 40 1 0.01 0.01 -0.00 -0.06 -0.04 0.09 -0.06 -0.03 0.05 41 1 0.04 -0.01 0.00 0.13 0.06 -0.11 -0.00 0.03 -0.07 42 1 0.22 -0.09 -0.10 0.15 -0.06 -0.06 0.08 -0.02 -0.04 43 1 0.07 0.02 -0.04 -0.35 -0.11 0.36 0.47 0.14 -0.47 44 1 0.23 -0.04 -0.15 0.06 -0.00 -0.05 0.05 -0.01 -0.04 45 1 0.26 0.03 0.14 -0.19 -0.03 -0.06 0.19 0.03 0.05 46 1 0.05 0.05 -0.27 -0.03 -0.02 0.14 0.00 0.01 -0.08 47 1 0.06 0.05 -0.25 -0.07 -0.02 0.05 0.05 0.01 -0.02 48 1 0.24 0.03 0.12 -0.13 -0.03 0.02 0.13 0.03 -0.03 79 80 81 A A A Frequencies -- 1111.0025 1126.3619 1131.1208 Red. masses -- 1.9952 1.6945 2.7760 Frc consts -- 1.4510 1.2666 2.0926 IR Inten -- 23.7554 17.0854 65.1602 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.05 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.05 6 7 0.07 0.02 -0.02 -0.06 -0.01 0.01 -0.03 -0.01 0.03 7 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 -0.12 -0.07 0.01 0.05 -0.03 -0.12 0.13 11 6 -0.06 -0.02 0.02 0.11 -0.02 -0.06 -0.07 0.17 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.01 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.02 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.03 -0.05 -0.03 -0.10 16 6 -0.00 0.01 -0.08 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 -0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.05 22 6 -0.05 -0.01 -0.02 0.05 0.01 0.02 0.01 0.00 0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.04 -0.01 0.03 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 26 6 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.01 28 6 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 -0.00 -0.01 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 -0.00 0.00 30 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.13 0.34 -0.05 0.12 0.03 0.20 0.23 33 1 0.03 0.03 0.06 0.07 -0.15 0.01 0.12 -0.30 0.01 34 1 -0.04 0.03 0.02 -0.09 0.07 -0.02 -0.17 0.26 0.02 35 1 -0.01 -0.09 -0.10 0.09 0.13 0.24 -0.13 -0.14 -0.33 36 1 -0.02 -0.03 0.06 0.06 -0.10 -0.21 -0.06 0.16 0.20 37 1 -0.06 0.01 0.06 0.13 0.11 0.07 -0.14 -0.21 -0.22 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.12 0.01 0.16 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.14 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.15 -0.01 0.19 0.18 -0.00 0.19 41 1 0.67 0.19 -0.19 0.41 0.12 -0.12 0.15 0.05 -0.06 42 1 0.01 -0.00 0.01 -0.07 0.03 0.03 -0.18 0.10 0.05 43 1 0.20 0.07 -0.24 -0.22 -0.08 0.25 0.02 0.03 -0.00 44 1 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.05 -0.03 -0.02 45 1 0.13 0.02 0.01 -0.20 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.12 0.04 -0.11 -0.07 -0.03 0.10 47 1 -0.01 -0.01 0.04 0.12 0.04 -0.14 -0.06 -0.02 0.05 48 1 0.11 0.02 -0.02 -0.22 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1140.2527 1158.6226 1168.5747 Red. masses -- 1.3932 1.6857 2.0251 Frc consts -- 1.0672 1.3333 1.6293 IR Inten -- 8.6040 49.7824 14.9044 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.03 -0.01 0.07 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.03 0.09 6 7 -0.04 -0.01 -0.02 0.01 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.03 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.01 0.01 0.02 0.04 -0.01 -0.07 11 6 0.05 -0.02 -0.04 -0.00 -0.02 -0.04 0.04 0.01 0.12 12 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.10 -0.01 -0.02 14 6 -0.04 0.00 0.02 -0.01 0.00 0.03 0.00 0.02 -0.08 15 6 -0.02 0.00 0.01 0.01 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.01 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.00 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.08 -0.00 -0.07 22 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.00 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.01 0.02 26 6 0.04 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.11 -0.02 0.02 -0.08 0.02 -0.09 0.25 -0.01 0.29 33 1 0.02 -0.04 -0.01 -0.02 0.06 -0.01 -0.15 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.08 -0.03 0.16 -0.36 -0.11 35 1 0.04 0.07 0.13 -0.01 0.06 0.05 0.08 -0.20 -0.15 36 1 0.03 -0.04 -0.10 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.07 0.05 0.03 0.02 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.15 39 1 -0.04 -0.01 -0.03 0.34 0.03 0.30 -0.02 0.01 -0.01 40 1 0.03 -0.00 0.03 0.57 0.01 0.47 0.20 0.01 0.14 41 1 0.07 0.02 -0.02 -0.35 -0.10 0.08 0.19 0.04 -0.01 42 1 -0.02 0.01 0.01 0.09 -0.07 0.00 0.18 -0.07 -0.08 43 1 -0.07 -0.03 0.08 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.03 0.00 -0.03 -0.20 0.08 0.11 45 1 0.35 0.07 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.13 0.43 0.01 0.01 -0.02 -0.05 -0.02 0.09 47 1 -0.30 -0.10 0.30 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.47 0.09 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1175.9910 1198.7856 1202.7254 Red. masses -- 1.7090 1.2180 2.3071 Frc consts -- 1.3925 1.0313 1.9663 IR Inten -- 35.6746 12.1565 20.3725 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.03 3 9 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 0.05 -0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 6 7 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.03 7 7 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.07 -0.01 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.08 -0.00 0.19 11 6 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.02 -0.09 12 6 -0.02 0.04 -0.02 -0.00 -0.00 -0.01 -0.03 -0.03 -0.06 13 6 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.12 -0.04 0.03 14 6 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.04 0.05 15 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 16 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.03 0.08 17 6 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.07 18 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.01 19 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.07 0.02 -0.02 20 6 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 0.03 0.07 -0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.00 23 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.00 25 6 -0.07 -0.07 0.14 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 0.00 0.02 -0.01 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.07 0.02 -0.03 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.03 -0.01 -0.00 -0.02 -0.21 -0.02 -0.25 33 1 -0.01 -0.00 -0.02 -0.02 0.04 0.01 -0.12 0.21 0.04 34 1 -0.08 0.15 0.02 0.02 -0.03 -0.02 0.09 -0.17 -0.09 35 1 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.09 0.19 0.10 36 1 0.00 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.17 0.01 37 1 0.01 0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.09 -0.15 38 1 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.03 39 1 0.05 0.00 0.04 -0.05 -0.00 -0.05 -0.33 -0.01 -0.38 40 1 0.03 -0.00 0.03 0.04 0.00 0.02 0.27 0.02 0.16 41 1 -0.08 -0.02 0.01 0.05 0.01 -0.01 0.34 0.09 -0.05 42 1 -0.53 0.55 -0.10 0.01 -0.00 -0.01 0.03 0.00 -0.03 43 1 0.00 0.00 -0.00 -0.09 -0.03 0.07 0.09 0.03 -0.09 44 1 -0.43 0.05 0.35 -0.01 0.00 0.01 -0.05 0.01 0.04 45 1 0.00 0.00 0.00 0.44 0.07 0.06 -0.12 -0.02 -0.02 46 1 0.00 0.00 -0.01 0.18 0.08 -0.33 -0.02 -0.01 0.04 47 1 -0.00 -0.00 0.00 -0.32 -0.13 0.49 0.09 0.03 -0.13 48 1 -0.00 -0.00 -0.00 -0.48 -0.08 -0.08 0.11 0.02 0.02 88 89 90 A A A Frequencies -- 1228.9589 1232.1328 1241.8731 Red. masses -- 1.9393 1.8643 2.3048 Frc consts -- 1.7257 1.6676 2.0943 IR Inten -- 39.4373 4.0448 6.1581 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 2 9 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.02 -0.01 0.02 -0.01 -0.00 0.01 0.03 0.01 -0.03 5 7 0.04 -0.02 -0.02 0.04 -0.04 0.00 0.00 -0.10 0.10 6 7 -0.05 -0.01 -0.02 0.04 0.00 0.03 -0.01 0.00 -0.01 7 7 -0.03 0.04 -0.02 -0.03 0.06 -0.03 -0.02 0.08 -0.06 8 7 -0.02 -0.03 0.05 -0.03 -0.04 0.06 -0.04 -0.02 0.05 9 7 0.01 0.00 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 10 6 0.07 0.04 -0.05 0.05 0.02 -0.03 -0.09 -0.07 0.06 11 6 0.05 -0.05 0.03 -0.02 -0.03 0.02 -0.01 0.07 -0.04 12 6 -0.03 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.08 -0.02 13 6 -0.05 -0.01 0.00 -0.03 -0.01 0.00 0.05 0.02 -0.04 14 6 -0.01 0.03 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.03 15 6 -0.03 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.03 16 6 -0.03 -0.01 0.03 -0.02 -0.01 0.02 0.05 0.03 -0.07 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 18 6 0.01 -0.01 0.06 -0.01 0.00 -0.05 -0.00 0.00 0.01 19 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.01 0.02 20 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.02 -0.01 -0.01 0.08 -0.01 -0.06 22 6 -0.08 -0.02 0.06 0.08 0.02 -0.06 -0.02 -0.01 0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.03 24 6 0.13 0.03 -0.05 -0.12 -0.03 0.04 0.02 0.01 -0.00 25 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.02 26 6 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.03 27 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.03 0.01 0.00 28 6 -0.05 -0.01 -0.01 0.05 0.01 0.01 -0.02 -0.01 0.01 29 6 -0.03 -0.01 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.02 0.04 0.01 -0.02 -0.08 -0.02 0.04 31 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 32 1 -0.05 0.12 0.05 -0.06 0.06 0.04 0.14 -0.21 -0.08 33 1 -0.01 -0.03 -0.06 -0.05 0.07 -0.01 -0.08 0.26 0.13 34 1 0.02 0.18 0.12 0.04 0.08 0.06 0.02 -0.33 -0.21 35 1 0.07 -0.07 -0.01 0.00 -0.06 -0.06 -0.05 0.11 0.07 36 1 -0.00 -0.09 0.00 -0.01 -0.02 0.05 0.01 0.08 -0.06 37 1 0.01 0.07 0.10 -0.04 0.01 0.04 0.04 -0.06 -0.12 38 1 0.09 0.01 -0.11 0.04 0.00 -0.04 -0.12 -0.01 0.16 39 1 -0.05 0.00 -0.06 -0.04 0.00 -0.05 0.20 0.00 0.24 40 1 0.15 0.01 0.10 0.10 0.00 0.07 -0.25 -0.01 -0.19 41 1 0.03 0.00 0.01 0.01 0.00 0.01 0.05 0.02 -0.03 42 1 -0.33 0.26 0.02 -0.36 0.31 0.01 -0.16 0.19 -0.05 43 1 0.39 0.11 -0.32 -0.37 -0.11 0.30 0.06 0.02 -0.05 44 1 0.40 -0.15 -0.22 0.48 -0.17 -0.26 0.35 -0.11 -0.20 45 1 -0.08 -0.01 -0.04 0.06 0.00 0.04 0.13 0.03 -0.02 46 1 0.05 0.01 -0.02 -0.06 -0.02 0.03 0.11 0.03 -0.10 47 1 -0.11 -0.03 0.07 0.10 0.03 -0.06 -0.02 -0.00 -0.00 48 1 -0.22 -0.05 0.03 0.19 0.04 -0.03 0.01 -0.00 0.02 91 92 93 A A A Frequencies -- 1243.5983 1263.9747 1312.1475 Red. masses -- 2.6687 1.8377 4.6854 Frc consts -- 2.4317 1.7298 4.7529 IR Inten -- 14.9283 13.9084 75.5931 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.01 0.08 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.02 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.03 0.03 0.01 0.04 -0.04 -0.02 0.05 -0.02 6 7 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.02 -0.02 -0.00 -0.01 0.02 -0.04 0.04 -0.01 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.05 0.00 -0.05 9 7 -0.10 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 0.02 0.09 0.03 0.08 0.01 -0.02 0.06 11 6 0.00 0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.03 -0.01 -0.01 -0.05 -0.02 0.01 -0.01 0.02 13 6 0.02 0.01 -0.01 -0.12 -0.00 -0.12 -0.08 0.00 -0.08 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 16 6 0.02 0.01 -0.02 0.04 0.02 -0.07 -0.08 0.03 -0.22 17 6 -0.01 -0.00 0.01 -0.06 -0.01 -0.01 -0.12 -0.05 0.13 18 6 -0.01 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.01 20 6 -0.01 -0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.03 21 6 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.01 -0.00 22 6 -0.03 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.00 0.01 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.35 0.07 -0.01 24 6 0.05 0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.01 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.07 0.08 26 6 -0.05 -0.02 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.08 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.04 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.05 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.27 0.07 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.03 -0.07 -0.05 -0.12 0.15 -0.00 -0.05 0.16 0.05 33 1 -0.02 0.07 0.04 -0.02 0.00 -0.03 0.01 0.02 -0.06 34 1 0.00 -0.10 -0.07 0.04 0.07 0.06 0.04 -0.23 -0.08 35 1 -0.02 0.05 0.04 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 36 1 0.01 0.03 -0.03 -0.01 -0.00 0.04 -0.00 -0.01 0.03 37 1 0.02 -0.02 -0.04 -0.01 0.01 0.03 -0.03 -0.00 0.02 38 1 -0.04 -0.00 0.05 0.01 -0.00 -0.09 -0.00 0.00 0.02 39 1 0.07 0.00 0.08 0.51 0.01 0.55 -0.38 -0.08 -0.10 40 1 -0.09 -0.00 -0.06 -0.23 0.01 -0.25 0.13 0.01 0.09 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.50 -0.16 0.25 42 1 -0.03 0.04 -0.02 -0.01 0.00 0.02 0.06 -0.04 -0.00 43 1 0.20 0.06 -0.16 -0.02 -0.01 0.01 0.00 -0.00 0.01 44 1 0.08 -0.02 -0.05 -0.03 -0.00 0.03 0.19 -0.15 -0.01 45 1 -0.57 -0.11 0.05 0.00 0.00 0.00 0.04 0.01 0.00 46 1 -0.37 -0.12 0.38 0.00 0.00 -0.01 -0.02 -0.01 0.04 47 1 -0.03 -0.02 0.08 0.01 0.00 -0.01 0.01 0.00 -0.02 48 1 -0.25 -0.04 -0.03 0.02 0.00 -0.00 -0.03 -0.01 -0.00 94 95 96 A A A Frequencies -- 1313.1609 1316.5087 1327.8459 Red. masses -- 3.4290 1.5509 1.6929 Frc consts -- 3.4838 1.5837 1.7586 IR Inten -- 43.9127 6.2124 18.9233 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 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.06 0.16 -0.10 0.01 -0.01 0.00 -0.03 -0.04 0.06 6 7 0.01 0.00 0.01 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.10 0.10 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.03 8 7 0.13 -0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.04 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.05 0.02 -0.02 -0.01 -0.00 0.02 -0.12 -0.05 12 6 0.03 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.04 -0.02 13 6 0.03 0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.05 14 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.02 -0.01 0.06 0.00 -0.00 0.00 0.02 0.00 0.00 17 6 0.04 0.01 -0.03 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.08 -0.01 -0.07 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.04 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.00 -0.00 0.00 23 6 -0.09 -0.02 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.13 0.00 -0.00 -0.00 25 6 -0.01 -0.18 0.21 0.00 0.02 -0.02 0.01 -0.05 0.04 26 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.01 0.02 0.00 0.02 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.14 -0.27 -0.04 -0.03 0.01 -0.01 -0.28 0.78 0.26 33 1 -0.02 0.13 -0.02 -0.01 0.02 0.02 0.03 -0.07 0.06 34 1 0.18 -0.40 -0.05 -0.01 0.04 0.01 -0.06 -0.01 -0.06 35 1 -0.03 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.05 -0.05 36 1 0.02 0.02 -0.06 0.00 0.00 0.00 -0.05 -0.05 0.19 37 1 0.02 -0.02 -0.06 -0.01 -0.01 -0.00 -0.09 0.05 0.18 38 1 -0.05 -0.01 0.07 0.01 0.00 -0.01 0.09 0.02 -0.11 39 1 0.08 0.02 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.05 40 1 -0.03 -0.00 -0.02 -0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 0.10 0.03 -0.06 0.01 0.00 -0.00 0.04 0.02 -0.04 42 1 0.10 -0.10 0.01 -0.02 0.02 0.00 0.15 -0.12 -0.01 43 1 -0.00 0.00 0.01 -0.01 -0.01 0.06 0.01 -0.01 -0.00 44 1 0.51 -0.38 -0.05 -0.04 0.03 0.00 0.06 -0.06 0.02 45 1 0.07 0.01 0.01 0.52 0.09 0.06 0.01 0.00 0.00 46 1 -0.04 -0.02 0.07 -0.28 -0.11 0.45 -0.00 -0.00 0.01 47 1 0.02 0.01 -0.04 0.19 0.08 -0.29 0.01 0.00 -0.01 48 1 -0.07 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1343.7781 1349.2102 1357.3976 Red. masses -- 1.6880 3.1596 1.7826 Frc consts -- 1.7959 3.3888 1.9352 IR Inten -- 10.0896 2.9888 13.2712 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 5 7 0.01 0.08 -0.05 0.00 0.04 -0.02 0.01 -0.09 0.09 6 7 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.04 0.03 0.01 -0.02 0.01 -0.03 0.07 -0.05 8 7 -0.00 -0.04 0.04 -0.00 -0.02 0.02 0.00 0.08 -0.09 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 10 6 -0.08 -0.01 0.01 -0.06 -0.01 0.00 0.02 0.02 -0.01 11 6 -0.02 -0.02 -0.02 0.03 0.00 0.00 -0.00 0.04 0.02 12 6 0.03 -0.12 -0.04 0.02 -0.06 -0.02 0.01 -0.06 -0.09 13 6 0.03 -0.00 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.02 14 6 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 16 6 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.20 0.02 0.15 -0.00 0.00 -0.00 19 6 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.04 0.04 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 0.00 23 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.03 -0.04 -0.03 0.13 -0.00 0.00 -0.00 25 6 0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.04 0.05 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 -0.02 0.01 -0.07 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 -0.00 0.01 -0.08 0.00 0.00 0.00 30 6 -0.03 0.00 -0.05 0.10 -0.01 0.19 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 32 1 0.08 0.15 0.17 0.04 0.06 0.05 0.05 -0.24 -0.11 33 1 -0.26 0.73 0.35 -0.14 0.40 0.19 -0.09 0.15 0.32 34 1 0.08 0.10 0.09 0.03 0.05 0.04 -0.09 0.72 0.26 35 1 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.02 -0.01 0.00 36 1 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.00 -0.08 37 1 -0.06 -0.01 0.02 0.01 0.01 0.02 0.03 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.05 0.01 -0.08 0.11 0.02 -0.17 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.01 -0.01 0.02 40 1 -0.04 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.02 42 1 -0.13 0.11 -0.00 -0.06 0.05 -0.00 0.18 -0.19 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.10 -0.00 0.00 0.00 44 1 -0.02 0.03 -0.02 -0.00 0.01 -0.01 0.03 -0.05 0.03 45 1 -0.09 -0.02 0.00 0.21 0.04 -0.03 0.00 0.00 0.00 46 1 0.03 0.01 -0.02 -0.07 -0.01 -0.01 0.00 0.00 0.00 47 1 -0.10 -0.04 0.15 0.31 0.13 -0.49 -0.00 -0.00 0.01 48 1 0.11 0.02 0.04 -0.37 -0.05 -0.13 0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1385.6774 1390.8244 1394.8768 Red. masses -- 3.0013 1.4677 2.2533 Frc consts -- 3.3953 1.6727 2.5831 IR Inten -- 15.5901 8.2830 10.3688 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 5 7 0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 6 7 0.06 0.01 0.02 -0.02 -0.00 -0.02 -0.06 -0.01 -0.04 7 7 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.06 0.04 0.00 0.01 0.00 -0.00 0.03 0.03 0.02 11 6 -0.12 -0.02 -0.09 -0.03 0.01 -0.01 -0.09 -0.03 -0.10 12 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.01 -0.06 0.01 0.01 -0.04 0.01 0.01 -0.08 14 6 0.05 0.00 -0.01 0.02 -0.08 -0.11 0.03 0.07 0.07 15 6 0.03 -0.01 0.06 0.01 -0.01 0.03 0.04 -0.00 0.07 16 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 -0.03 -0.02 0.04 17 6 0.01 -0.00 0.03 0.01 -0.00 0.02 0.03 -0.00 0.04 18 6 -0.13 -0.02 -0.09 0.05 0.01 0.03 0.10 0.01 0.06 19 6 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.00 0.03 20 6 -0.02 -0.01 0.02 -0.02 -0.01 0.01 -0.04 -0.01 0.02 21 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 22 6 0.02 0.00 0.02 -0.02 -0.00 -0.00 -0.03 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.01 -0.03 0.01 0.02 -0.06 24 6 0.12 0.00 0.14 -0.04 -0.00 -0.05 -0.07 -0.00 -0.08 25 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 26 6 -0.05 -0.01 -0.03 0.02 0.00 0.01 0.03 0.00 0.01 27 6 0.03 0.02 -0.09 -0.01 -0.01 0.03 -0.02 -0.01 0.05 28 6 0.02 0.02 -0.11 -0.01 -0.01 0.04 -0.02 -0.01 0.07 29 6 -0.10 -0.02 -0.03 0.04 0.01 0.01 0.07 0.01 0.01 30 6 0.06 -0.01 0.16 -0.02 0.00 -0.05 -0.03 0.01 -0.09 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.58 -0.00 0.52 0.17 -0.05 0.12 0.48 0.09 0.47 33 1 0.03 -0.11 -0.05 -0.01 0.01 0.00 0.02 -0.07 -0.02 34 1 -0.00 0.06 0.02 0.00 0.01 0.01 -0.00 0.04 0.01 35 1 -0.09 0.13 -0.05 0.09 0.47 0.29 -0.16 -0.24 -0.28 36 1 -0.03 0.08 0.13 -0.25 0.29 0.39 0.17 -0.16 -0.17 37 1 -0.14 -0.02 0.15 0.00 0.11 0.53 -0.16 -0.11 -0.27 38 1 -0.07 -0.01 0.11 0.02 0.00 -0.02 -0.09 -0.02 0.13 39 1 0.03 -0.01 0.04 0.01 -0.00 0.02 0.02 -0.01 0.02 40 1 0.02 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 41 1 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 42 1 0.00 -0.01 0.02 -0.02 0.00 0.01 0.03 -0.01 -0.01 43 1 -0.05 -0.02 0.09 0.03 0.01 -0.04 0.06 0.02 -0.09 44 1 0.02 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.00 0.01 45 1 -0.20 -0.03 -0.05 0.07 0.01 0.02 0.11 0.02 0.02 46 1 0.02 0.02 -0.08 -0.01 -0.01 0.03 -0.01 -0.01 0.03 47 1 -0.09 -0.02 0.03 0.04 0.01 -0.02 0.07 0.02 -0.05 48 1 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.00 0.01 103 104 105 A A A Frequencies -- 1396.6977 1404.4907 1438.0692 Red. masses -- 5.0163 4.4026 1.4015 Frc consts -- 5.7655 5.1168 1.7077 IR Inten -- 17.4237 23.6461 139.3763 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 0.01 0.07 -0.01 -0.01 0.02 -0.03 0.01 0.01 6 7 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.14 0.11 0.02 -0.04 0.03 0.00 0.01 0.00 -0.01 8 7 0.04 -0.19 0.17 0.01 -0.03 0.03 0.00 -0.02 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.01 -0.02 -0.00 0.08 0.00 -0.07 -0.03 0.12 -0.01 11 6 0.01 0.02 0.03 -0.10 0.01 -0.05 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.02 0.02 -0.08 -0.08 -0.07 0.25 0.00 -0.01 0.01 14 6 -0.01 -0.02 -0.02 0.03 -0.00 -0.01 -0.01 -0.01 -0.01 15 6 -0.01 0.00 -0.02 0.03 -0.01 0.05 -0.01 -0.00 0.00 16 6 -0.03 -0.02 0.04 0.13 0.06 -0.12 0.03 0.01 0.00 17 6 0.03 -0.00 0.04 -0.11 0.01 -0.14 -0.03 -0.00 -0.01 18 6 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.14 -0.03 -0.00 -0.02 20 6 -0.04 -0.01 0.03 0.16 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.25 -0.20 -0.02 0.05 -0.04 0.01 0.01 -0.02 22 6 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.22 -0.01 -0.00 0.01 24 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.26 -0.13 -0.10 0.06 -0.03 -0.02 0.00 -0.00 0.01 26 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 30 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.06 -0.09 -0.11 0.56 -0.22 0.37 -0.07 0.09 -0.02 33 1 0.07 -0.21 0.19 0.05 -0.14 -0.12 0.01 -0.08 0.13 34 1 0.11 0.16 0.10 -0.07 0.11 0.04 0.08 0.23 0.13 35 1 0.03 0.07 0.07 -0.09 0.11 -0.04 0.10 -0.02 0.07 36 1 -0.04 0.05 0.03 -0.01 0.04 0.05 -0.06 0.05 0.09 37 1 0.04 0.03 0.07 -0.12 -0.03 0.10 0.09 0.04 -0.00 38 1 0.11 0.01 -0.18 0.13 0.02 -0.19 -0.51 -0.10 0.73 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.00 -0.01 0.02 0.05 0.01 -0.01 0.02 -0.00 0.03 41 1 0.00 -0.00 0.02 -0.05 -0.00 -0.02 -0.05 -0.02 0.02 42 1 0.41 -0.12 -0.24 0.11 -0.05 -0.04 0.01 0.02 -0.02 43 1 -0.01 -0.00 0.02 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.35 0.07 0.25 -0.09 0.02 0.06 0.04 -0.02 -0.01 45 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 47 1 -0.02 -0.00 0.01 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1456.7376 1460.0557 1470.2038 Red. masses -- 1.2870 3.6263 3.2792 Frc consts -- 1.6091 4.5546 4.1761 IR Inten -- 13.8819 13.9370 13.7817 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.05 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.01 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.03 0.01 0.00 0.01 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.03 -0.11 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.05 0.00 0.03 -0.01 -0.00 -0.01 0.20 0.00 0.17 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.15 -0.03 -0.02 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.00 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.17 -0.03 -0.00 20 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.18 0.03 0.05 21 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.00 -0.03 0.00 -0.00 0.01 -0.05 0.02 -0.15 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 26 6 0.02 0.00 -0.01 0.23 0.06 -0.08 0.00 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.20 -0.05 0.07 -0.00 -0.00 -0.00 29 6 0.02 0.00 -0.01 0.20 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.32 0.56 -0.00 0.06 -0.10 -0.01 0.23 -0.39 34 1 0.69 -0.13 0.13 -0.13 0.03 -0.02 -0.46 -0.03 -0.15 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 36 1 0.02 -0.03 -0.02 -0.00 0.01 -0.00 0.01 -0.03 -0.01 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 38 1 0.06 0.01 -0.11 -0.01 -0.00 0.02 0.07 0.01 -0.10 39 1 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.07 -0.03 0.22 40 1 0.03 -0.01 0.07 -0.01 0.00 -0.02 0.09 -0.04 0.28 41 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.35 -0.12 0.22 42 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.07 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.06 -0.33 0.00 0.00 -0.00 47 1 0.00 0.00 -0.02 0.04 0.05 -0.33 -0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.45 -0.06 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1476.5476 1485.5549 1490.7611 Red. masses -- 1.0397 1.2850 2.4641 Frc consts -- 1.3356 1.6708 3.2265 IR Inten -- 7.1754 0.6963 38.7302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.08 -0.04 -0.03 0.20 -0.10 -0.08 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.04 0.02 0.01 -0.09 0.06 0.03 8 7 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.03 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.01 -0.02 0.04 -0.02 0.01 12 6 -0.00 0.00 -0.00 -0.03 0.02 0.01 -0.06 0.03 0.04 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.03 -0.02 0.01 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.05 0.01 0.04 -0.11 0.02 0.08 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.04 -0.02 -0.01 0.10 -0.05 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.09 -0.02 0.07 -0.10 0.06 -0.05 33 1 0.00 -0.00 0.01 -0.05 0.12 -0.03 -0.13 0.31 -0.08 34 1 0.01 -0.01 -0.00 0.04 -0.11 -0.03 0.05 -0.21 -0.05 35 1 -0.13 -0.30 -0.25 0.52 -0.35 0.24 -0.37 0.25 -0.18 36 1 -0.01 0.61 -0.23 -0.20 -0.03 0.41 0.14 0.04 -0.29 37 1 0.55 0.25 0.15 0.31 0.05 -0.39 -0.21 -0.02 0.31 38 1 0.03 0.01 -0.04 0.00 -0.00 -0.00 -0.18 -0.04 0.27 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 41 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.02 -0.06 0.04 0.06 -0.15 0.09 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.10 0.03 0.06 -0.24 0.06 0.15 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.9018 1538.9709 1554.1795 Red. masses -- 3.7577 3.6788 4.2516 Frc consts -- 5.0541 5.1335 6.0508 IR Inten -- 4.1442 139.5850 87.3209 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 0.03 6 7 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 -0.14 0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.08 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.13 -0.06 0.27 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.23 0.25 -0.05 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.23 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.12 0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.10 0.04 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.14 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 -0.04 0.14 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.07 -0.03 35 1 0.05 -0.04 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 0.00 0.00 -0.00 37 1 0.06 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 38 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.01 39 1 -0.00 -0.00 -0.00 0.43 0.02 0.36 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.26 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.10 -0.03 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.47 -0.34 -0.08 43 1 -0.30 -0.07 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.46 -0.13 -0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.28 -0.11 0.40 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.25 -0.09 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1566.0033 1573.1205 1614.7699 Red. masses -- 4.7192 6.6233 7.3141 Frc consts -- 6.8187 9.6572 11.2365 IR Inten -- 2.5369 45.6392 0.0494 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.15 0.04 -0.07 -0.29 -0.07 0.13 -0.08 -0.02 0.06 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 10 6 0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 11 6 0.04 0.01 0.00 -0.09 -0.02 -0.02 -0.02 -0.01 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.19 -0.04 0.06 0.47 0.11 -0.13 0.12 0.03 -0.04 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.18 -0.06 0.22 -0.12 -0.03 0.08 -0.01 0.01 -0.13 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 0.07 0.03 -0.16 0.02 0.01 -0.04 -0.00 -0.01 0.06 23 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 24 6 0.21 0.05 -0.07 0.13 0.04 -0.12 0.16 -0.02 0.37 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.14 -0.02 -0.06 -0.03 -0.00 -0.01 -0.17 -0.01 -0.18 27 6 -0.01 -0.01 0.06 0.01 -0.01 0.11 0.00 0.03 -0.25 28 6 -0.04 -0.03 0.16 -0.06 -0.02 0.05 -0.02 -0.04 0.26 29 6 -0.10 -0.02 -0.00 -0.17 -0.02 -0.05 0.17 0.01 0.15 30 6 0.10 0.04 -0.12 0.15 0.03 0.02 -0.13 0.02 -0.31 31 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.02 32 1 0.13 -0.00 0.07 -0.26 0.01 -0.14 -0.08 -0.00 -0.05 33 1 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 -0.03 0.02 -0.01 0.07 -0.04 0.03 0.01 -0.00 0.01 36 1 0.03 -0.04 -0.04 -0.07 0.10 0.11 -0.01 0.02 0.02 37 1 -0.04 -0.01 0.01 0.09 0.02 -0.01 0.01 0.00 -0.00 38 1 0.01 0.00 -0.02 -0.02 -0.01 0.04 -0.00 -0.00 0.01 39 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.22 -0.05 0.03 -0.15 -0.04 0.08 0.02 -0.00 0.06 44 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.49 0.09 -0.01 0.21 0.04 -0.00 0.28 0.07 -0.15 46 1 0.19 0.06 -0.20 0.22 0.07 -0.19 -0.27 -0.07 0.11 47 1 0.27 0.09 -0.27 0.13 0.05 -0.21 0.31 0.08 -0.19 48 1 0.32 0.06 0.04 0.37 0.07 -0.01 -0.26 -0.07 0.12 118 119 120 A A A Frequencies -- 1653.3979 1672.1938 1682.6871 Red. masses -- 8.7628 6.0918 7.8059 Frc consts -- 14.1140 10.0361 13.0221 IR Inten -- 58.1803 122.2331 143.3690 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.10 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 16 6 -0.13 -0.08 0.22 -0.01 -0.00 0.00 0.38 0.08 -0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.16 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.30 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.08 -0.23 0.01 0.00 -0.00 -0.34 -0.08 0.03 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.12 0.46 -0.00 -0.00 0.00 0.23 0.04 0.02 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.07 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 38 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.01 -0.17 0.03 -0.30 40 1 0.31 0.06 0.01 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.24 -0.01 -0.16 -0.01 -0.00 0.00 0.30 0.10 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.05 -0.11 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.07 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.07 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.34 0.05 0.12 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2317.2155 3066.8891 3085.0037 Red. masses -- 12.6672 1.0367 1.0837 Frc consts -- 40.0741 5.7449 6.0765 IR Inten -- 158.3585 35.0818 8.5028 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.13 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.04 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.18 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.59 -0.43 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.33 0.04 0.03 -0.05 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.53 -0.16 -0.01 0.02 -0.01 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3088.2317 3160.8908 3172.4252 Red. masses -- 1.0626 1.1027 1.1037 Frc consts -- 5.9709 6.4911 6.5444 IR Inten -- 36.6656 33.1808 2.1397 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.03 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.25 0.07 -0.00 -0.00 -0.00 -0.47 -0.14 -0.05 34 1 -0.16 -0.22 0.43 0.00 -0.00 0.00 -0.25 -0.36 0.74 35 1 0.00 0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 -0.02 36 1 -0.00 -0.00 -0.00 -0.63 -0.11 -0.27 0.01 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.00 0.01 -0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3184.1349 3193.1724 3204.2122 Red. masses -- 1.1023 1.0875 1.0893 Frc consts -- 6.5849 6.5330 6.5894 IR Inten -- 11.0146 11.2406 6.5022 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.06 0.06 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.08 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.04 -0.03 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.52 -0.36 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.14 -0.30 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.05 -0.13 0.87 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.31 -0.03 -0.22 47 1 -0.00 -0.00 -0.00 -0.37 -0.03 -0.26 0.03 0.00 0.02 48 1 0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.07 -0.14 0.90 130 131 132 A A A Frequencies -- 3213.2371 3216.5164 3224.1283 Red. masses -- 1.0957 1.0874 1.0944 Frc consts -- 6.6653 6.6287 6.7025 IR Inten -- 15.2487 0.1569 2.8191 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.01 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.24 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.17 0.08 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.03 -0.07 0.44 0.00 0.00 -0.00 0.00 0.01 -0.04 46 1 0.06 0.01 0.04 -0.00 -0.00 -0.00 0.75 0.07 0.53 47 1 0.72 0.07 0.51 -0.00 -0.00 -0.00 -0.05 -0.00 -0.04 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.06 0.38 133 134 135 A A A Frequencies -- 3230.0301 3242.1987 3251.3600 Red. masses -- 1.0955 1.0937 1.0967 Frc consts -- 6.7339 6.7739 6.8308 IR Inten -- 9.1359 0.2496 3.0722 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.04 -0.07 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.37 -0.16 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.29 0.70 0.00 0.00 -0.00 41 1 0.26 -0.12 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.34 -0.43 0.78 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.20 0.19 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3258.3909 3270.6540 3658.0014 Red. masses -- 1.0980 1.0944 1.0668 Frc consts -- 6.8684 6.8979 8.4105 IR Inten -- 7.4767 2.1969 287.0533 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.23 0.97 -0.10 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.10 -0.12 0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.04 0.78 -0.00 -0.00 -0.00 44 1 -0.11 0.69 -0.65 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6152.06579******************** X 0.99917 0.04025 0.00634 Y -0.03923 0.90824 0.41660 Z 0.01101 -0.41650 0.90907 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01408 0.00292 0.00286 Rotational constants (GHZ): 0.29336 0.06081 0.05953 Zero-point vibrational energy 939469.8 (Joules/Mol) 224.53867 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.44 27.05 31.91 44.15 54.82 (Kelvin) 75.26 79.98 101.53 111.28 129.83 171.06 197.45 206.25 226.20 268.60 289.86 304.64 323.70 344.55 346.72 400.87 409.96 415.96 434.95 456.03 487.71 526.50 564.09 580.62 584.19 610.24 643.13 666.74 688.25 744.35 760.24 777.66 807.74 816.61 824.02 831.40 877.47 879.35 901.01 918.28 952.34 962.13 988.86 996.80 1022.01 1030.85 1039.50 1082.83 1094.56 1107.91 1111.32 1126.94 1185.58 1200.71 1207.40 1214.01 1239.94 1262.54 1274.70 1323.48 1328.82 1377.75 1383.70 1389.46 1412.62 1417.10 1421.25 1450.80 1483.75 1489.99 1493.72 1535.23 1537.09 1598.48 1620.58 1627.43 1640.57 1667.00 1681.32 1691.99 1724.79 1730.45 1768.20 1772.76 1786.78 1789.26 1818.58 1887.89 1889.35 1894.16 1910.47 1933.40 1941.21 1952.99 1993.68 2001.09 2006.92 2009.54 2020.75 2069.06 2095.92 2100.69 2115.30 2124.42 2137.38 2144.87 2173.85 2214.24 2236.12 2253.13 2263.37 2323.29 2378.87 2405.91 2421.01 3333.96 4412.57 4438.63 4443.28 4547.82 4564.41 4581.26 4594.26 4610.15 4623.13 4627.85 4638.80 4647.29 4664.80 4677.98 4688.10 4705.74 5263.05 Zero-point correction= 0.357825 (Hartree/Particle) Thermal correction to Energy= 0.384351 Thermal correction to Enthalpy= 0.385295 Thermal correction to Gibbs Free Energy= 0.297167 Sum of electronic and zero-point Energies= -1794.923586 Sum of electronic and thermal Energies= -1794.897061 Sum of electronic and thermal Enthalpies= -1794.896116 Sum of electronic and thermal Free Energies= -1794.984244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.184 101.892 185.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.957 Vibrational 239.406 95.930 104.409 Vibration 1 0.593 1.987 7.746 Vibration 2 0.593 1.986 6.757 Vibration 3 0.593 1.985 6.429 Vibration 4 0.594 1.984 5.785 Vibration 5 0.594 1.982 5.355 Vibration 6 0.596 1.977 4.728 Vibration 7 0.596 1.975 4.608 Vibration 8 0.598 1.968 4.138 Vibration 9 0.599 1.964 3.957 Vibration 10 0.602 1.956 3.655 Vibration 11 0.609 1.934 3.118 Vibration 12 0.614 1.916 2.842 Vibration 13 0.616 1.910 2.759 Vibration 14 0.621 1.895 2.583 Vibration 15 0.632 1.858 2.260 Vibration 16 0.638 1.838 2.120 Vibration 17 0.643 1.823 2.029 Vibration 18 0.650 1.803 1.919 Vibration 19 0.657 1.780 1.807 Vibration 20 0.658 1.778 1.796 Vibration 21 0.679 1.713 1.542 Vibration 22 0.683 1.702 1.504 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.404 Vibration 25 0.704 1.641 1.326 Vibration 26 0.719 1.598 1.217 Vibration 27 0.739 1.542 1.097 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.462 0.950 Vibration 30 0.771 1.457 0.941 Vibration 31 0.786 1.418 0.878 Vibration 32 0.806 1.368 0.805 Vibration 33 0.821 1.331 0.756 Vibration 34 0.835 1.298 0.715 Vibration 35 0.872 1.212 0.616 Vibration 36 0.883 1.187 0.591 Vibration 37 0.896 1.161 0.564 Vibration 38 0.917 1.115 0.521 Vibration 39 0.924 1.101 0.509 Vibration 40 0.929 1.090 0.499 Vibration 41 0.934 1.079 0.489 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.205517-136 -136.687152 -314.733800 Total V=0 0.795875D+28 27.900845 64.244069 Vib (Bot) 0.214827-152 -152.667911 -351.530857 Vib (Bot) 1 0.181317D+02 1.258439 2.897663 Vib (Bot) 2 0.110169D+02 1.042061 2.399434 Vib (Bot) 3 0.933773D+01 0.970241 2.234063 Vib (Bot) 4 0.674680D+01 0.829098 1.909069 Vib (Bot) 5 0.543075D+01 0.734860 1.692077 Vib (Bot) 6 0.395109D+01 0.596717 1.373992 Vib (Bot) 7 0.371683D+01 0.570172 1.312871 Vib (Bot) 8 0.292255D+01 0.465762 1.072456 Vib (Bot) 9 0.266387D+01 0.425513 0.979779 Vib (Bot) 10 0.227837D+01 0.357624 0.823459 Vib (Bot) 11 0.171929D+01 0.235349 0.541910 Vib (Bot) 12 0.148276D+01 0.171070 0.393904 Vib (Bot) 13 0.141713D+01 0.151409 0.348632 Vib (Bot) 14 0.128701D+01 0.109583 0.252324 Vib (Bot) 15 0.107334D+01 0.030738 0.070778 Vib (Bot) 16 0.989191D+00 -0.004720 -0.010868 Vib (Bot) 17 0.937372D+00 -0.028088 -0.064675 Vib (Bot) 18 0.877339D+00 -0.056832 -0.130861 Vib (Bot) 19 0.818998D+00 -0.086717 -0.199673 Vib (Bot) 20 0.813295D+00 -0.089752 -0.206662 Vib (Bot) 21 0.690545D+00 -0.160808 -0.370274 Vib (Bot) 22 0.672977D+00 -0.172000 -0.396044 Vib (Bot) 23 0.661783D+00 -0.179284 -0.412817 Vib (Bot) 24 0.628271D+00 -0.201853 -0.464784 Vib (Bot) 25 0.594161D+00 -0.226096 -0.520604 Vib (Bot) 26 0.548137D+00 -0.261111 -0.601230 Vib (Bot) 27 0.498896D+00 -0.301990 -0.695357 Vib (Bot) 28 0.457233D+00 -0.339862 -0.782562 Vib (Bot) 29 0.440515D+00 -0.356040 -0.819812 Vib (Bot) 30 0.437023D+00 -0.359496 -0.827771 Vib (Bot) 31 0.412680D+00 -0.384387 -0.885084 Vib (Bot) 32 0.384575D+00 -0.415019 -0.955616 Vib (Bot) 33 0.366004D+00 -0.436514 -1.005111 Vib (Bot) 34 0.350121D+00 -0.455782 -1.049477 Vib (Bot) 35 0.312757D+00 -0.504793 -1.162328 Vib (Bot) 36 0.303125D+00 -0.518378 -1.193609 Vib (Bot) 37 0.292988D+00 -0.533150 -1.227624 Vib (Bot) 38 0.276464D+00 -0.558361 -1.285675 Vib (Bot) 39 0.271816D+00 -0.565726 -1.302632 Vib (Bot) 40 0.268003D+00 -0.571860 -1.316757 Vib (Bot) 41 0.264269D+00 -0.577954 -1.330788 Vib (Bot) 42 0.242349D+00 -0.615558 -1.417375 Vib (Bot) 43 0.241503D+00 -0.617078 -1.420874 Vib (V=0) 0.831928D+12 11.920086 27.447011 Vib (V=0) 1 0.186386D+02 1.270413 2.925235 Vib (V=0) 2 0.115283D+02 1.061765 2.444803 Vib (V=0) 3 0.985111D+01 0.993485 2.287584 Vib (V=0) 4 0.726531D+01 0.861254 1.983111 Vib (V=0) 5 0.595372D+01 0.774788 1.784016 Vib (V=0) 6 0.448260D+01 0.651530 1.500204 Vib (V=0) 7 0.425031D+01 0.628420 1.446991 Vib (V=0) 8 0.346501D+01 0.539704 1.242715 Vib (V=0) 9 0.321038D+01 0.506557 1.166391 Vib (V=0) 10 0.283259D+01 0.452183 1.041190 Vib (V=0) 11 0.229052D+01 0.359933 0.828777 Vib (V=0) 12 0.206479D+01 0.314876 0.725029 Vib (V=0) 13 0.200275D+01 0.301626 0.694520 Vib (V=0) 14 0.188073D+01 0.274325 0.631657 Vib (V=0) 15 0.168409D+01 0.226365 0.521224 Vib (V=0) 16 0.160838D+01 0.206388 0.475226 Vib (V=0) 17 0.156239D+01 0.193789 0.446215 Vib (V=0) 18 0.150981D+01 0.178923 0.411986 Vib (V=0) 19 0.145956D+01 0.164222 0.378136 Vib (V=0) 20 0.145470D+01 0.162773 0.374798 Vib (V=0) 21 0.135256D+01 0.131155 0.301996 Vib (V=0) 22 0.133839D+01 0.126583 0.291467 Vib (V=0) 23 0.132943D+01 0.123666 0.284752 Vib (V=0) 24 0.130295D+01 0.114927 0.264629 Vib (V=0) 25 0.127655D+01 0.106037 0.244160 Vib (V=0) 26 0.124193D+01 0.094096 0.216663 Vib (V=0) 27 0.120633D+01 0.081465 0.187580 Vib (V=0) 28 0.117754D+01 0.070976 0.163429 Vib (V=0) 29 0.116637D+01 0.066837 0.153899 Vib (V=0) 30 0.116407D+01 0.065979 0.151922 Vib (V=0) 31 0.114831D+01 0.060059 0.138290 Vib (V=0) 32 0.113079D+01 0.053383 0.122918 Vib (V=0) 33 0.111964D+01 0.049080 0.113011 Vib (V=0) 34 0.111040D+01 0.045478 0.104718 Vib (V=0) 35 0.108976D+01 0.037331 0.085958 Vib (V=0) 36 0.108471D+01 0.035313 0.081312 Vib (V=0) 37 0.107952D+01 0.033230 0.076515 Vib (V=0) 38 0.107134D+01 0.029928 0.068913 Vib (V=0) 39 0.106911D+01 0.029021 0.066824 Vib (V=0) 40 0.106730D+01 0.028285 0.065129 Vib (V=0) 41 0.106554D+01 0.027571 0.063484 Vib (V=0) 42 0.105564D+01 0.023515 0.054145 Vib (V=0) 43 0.105527D+01 0.023363 0.053796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266327D+08 7.425416 17.097652 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001211 -0.000004781 -0.000002140 2 9 -0.000000625 -0.000003277 -0.000002931 3 9 0.000000782 0.000002550 -0.000004177 4 8 0.000000453 0.000002080 0.000000585 5 7 -0.000000278 -0.000001733 0.000003066 6 7 -0.000000310 -0.000000487 -0.000000670 7 7 0.000000001 0.000000455 0.000004423 8 7 -0.000000319 -0.000001635 0.000004844 9 7 0.000000768 0.000003305 0.000004661 10 6 0.000000230 0.000000144 -0.000000630 11 6 0.000000104 -0.000000530 -0.000002675 12 6 -0.000000393 -0.000002065 0.000001176 13 6 0.000000328 0.000000790 -0.000001482 14 6 0.000000465 0.000001739 -0.000004418 15 6 -0.000000148 -0.000001486 -0.000002311 16 6 -0.000000423 -0.000001009 -0.000002633 17 6 0.000000540 0.000003155 -0.000001677 18 6 -0.000000278 -0.000001772 -0.000000873 19 6 -0.000000063 -0.000000379 -0.000003789 20 6 0.000000674 0.000003703 -0.000002232 21 6 -0.000000751 -0.000002653 0.000003261 22 6 -0.000000750 -0.000004257 -0.000000897 23 6 0.000000379 0.000001922 -0.000003315 24 6 0.000000096 -0.000000812 0.000001154 25 6 -0.000000106 0.000000270 0.000005674 26 6 -0.000000514 -0.000002188 0.000001002 27 6 -0.000000034 0.000001604 0.000001386 28 6 -0.000000651 -0.000001314 0.000002710 29 6 0.000000478 0.000002792 0.000001843 30 6 0.000000477 0.000001310 0.000003176 31 6 0.000000553 0.000002432 0.000003721 32 1 -0.000000371 -0.000001878 -0.000003953 33 1 -0.000000510 -0.000002156 0.000002155 34 1 -0.000000801 -0.000003721 0.000000263 35 1 0.000000670 0.000003085 -0.000003381 36 1 0.000000545 0.000002486 -0.000005131 37 1 0.000000310 0.000001256 -0.000006079 38 1 0.000000427 0.000002299 0.000002209 39 1 0.000001014 0.000004513 -0.000000606 40 1 -0.000000276 -0.000001790 -0.000004497 41 1 0.000001221 0.000005583 -0.000002123 42 1 -0.000000942 -0.000004395 0.000002256 43 1 -0.000001126 -0.000005808 -0.000000417 44 1 0.000000260 0.000001548 0.000007006 45 1 -0.000000889 -0.000004152 0.000000879 46 1 0.000000560 0.000002821 0.000000564 47 1 -0.000000550 -0.000002304 0.000002757 48 1 0.000000987 0.000004741 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000453 RMS 0.000000080 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 --- 0.00113 0.00195 0.00267 0.00294 0.00546 Eigenvalues --- 0.00576 0.00854 0.01026 0.01347 0.01374 Eigenvalues --- 0.01477 0.01557 0.01618 0.01708 0.01720 Eigenvalues --- 0.01821 0.01837 0.02179 0.02210 0.02270 Eigenvalues --- 0.02300 0.02331 0.02350 0.02443 0.02471 Eigenvalues --- 0.02607 0.02638 0.02743 0.02824 0.03402 Eigenvalues --- 0.03655 0.03756 0.03799 0.04139 0.04231 Eigenvalues --- 0.04398 0.04460 0.04657 0.04783 0.05175 Eigenvalues --- 0.05390 0.05644 0.06213 0.06565 0.07094 Eigenvalues --- 0.07721 0.07786 0.07861 0.08219 0.09171 Eigenvalues --- 0.09770 0.10472 0.10841 0.11144 0.11421 Eigenvalues --- 0.11564 0.11697 0.11728 0.11961 0.12175 Eigenvalues --- 0.12576 0.13219 0.13795 0.14599 0.15322 Eigenvalues --- 0.16091 0.17295 0.17430 0.17662 0.17822 Eigenvalues --- 0.18352 0.18650 0.18972 0.19193 0.19385 Eigenvalues --- 0.19629 0.20052 0.20855 0.21450 0.21627 Eigenvalues --- 0.22543 0.23176 0.23271 0.23488 0.24499 Eigenvalues --- 0.26618 0.26799 0.27583 0.28670 0.29596 Eigenvalues --- 0.30028 0.30320 0.30477 0.32406 0.33020 Eigenvalues --- 0.33883 0.34448 0.34742 0.34788 0.34894 Eigenvalues --- 0.34924 0.35438 0.35638 0.36192 0.36217 Eigenvalues --- 0.36429 0.36451 0.36830 0.36996 0.37044 Eigenvalues --- 0.37068 0.37314 0.37509 0.37544 0.38497 Eigenvalues --- 0.39425 0.39811 0.41120 0.41509 0.42722 Eigenvalues --- 0.42926 0.43997 0.44681 0.45508 0.46920 Eigenvalues --- 0.47326 0.47391 0.47825 0.48647 0.49310 Eigenvalues --- 0.49588 0.50902 0.52503 0.52645 0.53528 Eigenvalues --- 0.57580 0.60789 1.20413 Angle between quadratic step and forces= 72.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32167 -0.00000 0.00000 0.00000 0.00000 3.32167 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23486 R3 2.56737 0.00000 0.00000 0.00000 0.00000 2.56737 R4 2.53678 -0.00000 0.00000 -0.00000 -0.00000 2.53678 R5 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57131 0.00000 0.00000 0.00000 0.00000 2.57131 R8 2.73631 0.00000 0.00000 0.00000 0.00000 2.73631 R9 2.54514 0.00000 0.00000 0.00000 0.00000 2.54514 R10 2.45627 -0.00000 0.00000 -0.00000 -0.00000 2.45627 R11 2.60262 -0.00000 0.00000 -0.00000 -0.00000 2.60261 R12 2.51000 0.00000 0.00000 -0.00000 -0.00000 2.51000 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56060 -0.00000 0.00000 -0.00000 -0.00000 2.56059 R15 2.20913 0.00000 0.00000 0.00000 0.00000 2.20913 R16 2.94549 -0.00000 0.00000 -0.00000 -0.00000 2.94549 R17 2.92141 0.00000 0.00000 0.00000 0.00000 2.92141 R18 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R19 2.88144 -0.00000 0.00000 -0.00000 -0.00000 2.88144 R20 2.83630 -0.00000 0.00000 -0.00000 -0.00000 2.83630 R21 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R22 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 R23 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R24 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R27 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61703 -0.00000 0.00000 -0.00000 -0.00000 2.61703 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62220 -0.00000 0.00000 -0.00000 -0.00000 2.62220 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R39 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R40 2.65301 -0.00000 0.00000 -0.00000 -0.00000 2.65301 R41 2.65230 0.00000 0.00000 0.00000 0.00000 2.65230 R42 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R43 2.61453 -0.00000 0.00000 -0.00000 -0.00000 2.61453 R44 2.05206 -0.00000 0.00000 -0.00000 -0.00000 2.05206 R45 2.61679 0.00000 0.00000 0.00000 0.00000 2.61680 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R47 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R48 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R49 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R50 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R51 2.69152 0.00000 0.00000 0.00000 0.00000 2.69152 A1 1.55628 -0.00000 0.00000 -0.00000 -0.00000 1.55628 A2 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A5 2.26897 0.00000 0.00000 0.00000 0.00000 2.26897 A6 1.95277 0.00000 0.00000 0.00000 0.00000 1.95277 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.78437 0.00000 0.00000 0.00000 0.00000 1.78437 A9 1.86422 -0.00000 0.00000 0.00000 0.00000 1.86423 A10 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A11 1.93398 0.00000 0.00000 -0.00000 -0.00000 1.93398 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91321 0.00000 0.00000 0.00000 0.00000 1.91321 A14 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A15 1.93634 -0.00000 0.00000 -0.00000 -0.00000 1.93634 A16 1.95668 -0.00000 0.00000 -0.00000 -0.00000 1.95668 A17 1.84975 0.00000 0.00000 -0.00000 -0.00000 1.84975 A18 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A19 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 A20 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A21 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A22 1.90112 -0.00000 0.00000 -0.00000 -0.00000 1.90112 A23 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A24 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A25 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A26 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A27 2.14236 0.00000 0.00000 0.00000 0.00000 2.14236 A28 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A29 2.02933 -0.00000 0.00000 -0.00000 -0.00000 2.02933 A30 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A31 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A33 1.89584 -0.00000 0.00000 -0.00000 -0.00000 1.89584 A34 1.89245 -0.00000 0.00000 0.00000 0.00000 1.89245 A35 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A38 2.18474 0.00000 0.00000 0.00000 0.00000 2.18474 A39 2.07754 -0.00000 0.00000 -0.00000 -0.00000 2.07754 A40 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A41 2.16079 -0.00000 0.00000 -0.00000 -0.00000 2.16079 A42 2.13341 -0.00000 0.00000 -0.00000 -0.00000 2.13341 A43 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A44 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A45 2.00053 -0.00000 0.00000 -0.00000 -0.00000 2.00053 A46 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A47 2.20277 -0.00000 0.00000 -0.00000 -0.00000 2.20277 A48 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12360 -0.00000 0.00000 0.00000 0.00000 2.12360 A51 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A52 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A53 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A54 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A55 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A56 2.21476 0.00000 0.00000 0.00000 0.00000 2.21476 A57 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A58 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A59 2.24940 0.00000 0.00000 0.00000 0.00000 2.24940 A60 2.06880 -0.00000 0.00000 0.00000 0.00000 2.06880 A61 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12303 -0.00000 0.00000 -0.00000 -0.00000 2.12303 A64 2.09009 -0.00000 0.00000 -0.00000 -0.00000 2.09009 A65 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A66 2.01723 0.00000 0.00000 0.00000 0.00000 2.01723 A67 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A68 2.15093 -0.00000 0.00000 0.00000 0.00000 2.15093 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A71 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07506 A72 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A73 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A74 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A75 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A76 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A77 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A78 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A79 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A80 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A81 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A82 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A83 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A84 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 A85 3.14196 0.00000 0.00000 -0.00000 -0.00000 3.14196 D1 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D2 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D3 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D4 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D5 -2.86516 -0.00000 0.00000 0.00000 0.00000 -2.86516 D6 -0.79004 0.00000 0.00000 0.00000 0.00000 -0.79004 D7 1.33508 -0.00000 0.00000 0.00000 0.00000 1.33508 D8 3.00412 0.00000 0.00000 -0.00000 -0.00000 3.00412 D9 0.01704 -0.00000 0.00000 0.00000 0.00000 0.01704 D10 -1.03544 -0.00000 0.00000 -0.00000 -0.00000 -1.03545 D11 1.04760 0.00000 0.00000 -0.00000 -0.00000 1.04760 D12 3.10389 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D13 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 D14 -2.28453 0.00000 0.00000 -0.00000 -0.00000 -2.28453 D15 -0.22823 -0.00000 0.00000 -0.00000 -0.00000 -0.22823 D16 -0.02399 0.00000 0.00000 -0.00000 -0.00000 -0.02399 D17 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D18 -2.99028 0.00000 0.00000 0.00000 0.00000 -2.99028 D19 0.15980 0.00000 0.00000 0.00000 0.00000 0.15980 D20 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D21 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D22 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D23 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D24 -0.00533 0.00000 0.00000 -0.00000 -0.00000 -0.00533 D25 3.12731 0.00000 0.00000 -0.00000 -0.00000 3.12731 D26 0.01906 -0.00000 0.00000 0.00000 0.00000 0.01906 D27 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D30 -0.93188 -0.00000 0.00000 -0.00000 -0.00000 -0.93188 D31 1.23365 0.00000 0.00000 -0.00000 -0.00000 1.23365 D32 -3.00379 0.00000 0.00000 0.00000 0.00000 -3.00379 D33 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D34 -0.82572 -0.00000 0.00000 -0.00000 -0.00000 -0.82572 D35 1.22002 -0.00000 0.00000 -0.00000 -0.00000 1.22002 D36 1.16447 -0.00000 0.00000 -0.00000 -0.00000 1.16447 D37 -2.95318 0.00000 0.00000 -0.00000 -0.00000 -2.95318 D38 -0.90744 0.00000 0.00000 0.00000 0.00000 -0.90744 D39 1.28531 -0.00000 0.00000 -0.00000 -0.00000 1.28531 D40 -0.80154 -0.00000 0.00000 -0.00000 -0.00000 -0.80154 D41 -2.90157 -0.00000 0.00000 -0.00000 -0.00000 -2.90157 D42 -2.95986 -0.00000 0.00000 -0.00000 -0.00000 -2.95986 D43 1.23648 0.00000 0.00000 -0.00000 -0.00000 1.23648 D44 -0.86355 -0.00000 0.00000 -0.00000 -0.00000 -0.86355 D45 -0.84230 0.00000 0.00000 -0.00000 -0.00000 -0.84230 D46 -2.92915 0.00000 0.00000 -0.00000 -0.00000 -2.92915 D47 1.25401 -0.00000 0.00000 -0.00000 -0.00000 1.25400 D48 -3.04785 -0.00000 0.00000 -0.00000 -0.00000 -3.04785 D49 0.08601 -0.00000 0.00000 -0.00000 -0.00000 0.08600 D50 1.18208 0.00000 0.00000 -0.00000 -0.00000 1.18208 D51 -1.96725 0.00000 0.00000 -0.00000 -0.00000 -1.96725 D52 -0.94114 -0.00000 0.00000 -0.00000 -0.00000 -0.94114 D53 2.19272 -0.00000 0.00000 -0.00000 -0.00000 2.19272 D54 1.11915 -0.00000 0.00000 0.00000 0.00000 1.11915 D55 -0.97842 0.00000 0.00000 0.00000 0.00000 -0.97842 D56 -3.07367 0.00000 0.00000 0.00000 0.00000 -3.07367 D57 -1.06228 0.00000 0.00000 0.00000 0.00000 -1.06228 D58 3.12334 0.00000 0.00000 0.00000 0.00000 3.12334 D59 1.02809 0.00000 0.00000 0.00000 0.00000 1.02809 D60 -3.12895 -0.00000 0.00000 -0.00000 -0.00000 -3.12895 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03859 -0.00000 0.00000 -0.00000 -0.00000 -1.03859 D63 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 D64 -1.34792 0.00000 0.00000 0.00000 0.00000 -1.34792 D65 -2.32838 -0.00000 0.00000 0.00000 0.00000 -2.32838 D66 0.82190 -0.00000 0.00000 0.00000 0.00000 0.82191 D67 -0.24298 0.00000 0.00000 0.00000 0.00000 -0.24297 D68 2.90731 0.00000 0.00000 0.00000 0.00000 2.90731 D69 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D70 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D71 -3.13255 -0.00000 0.00000 0.00000 0.00000 -3.13255 D72 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D73 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D74 0.01505 -0.00000 0.00000 0.00000 0.00000 0.01505 D75 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D76 -3.13380 -0.00000 0.00000 -0.00000 -0.00000 -3.13380 D77 3.13296 0.00000 0.00000 -0.00000 -0.00000 3.13296 D78 -0.00615 0.00000 0.00000 -0.00000 -0.00000 -0.00615 D79 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D80 -3.13508 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D81 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D82 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D84 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D85 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00503 D86 3.13622 -0.00000 0.00000 0.00000 0.00000 3.13622 D87 -3.13473 -0.00000 0.00000 -0.00000 -0.00000 -3.13473 D88 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D89 -3.11299 0.00000 0.00000 0.00000 0.00000 -3.11298 D90 0.02848 0.00000 0.00000 0.00001 0.00001 0.02849 D91 0.02669 0.00000 0.00000 0.00001 0.00001 0.02670 D92 -3.11502 0.00000 0.00000 0.00001 0.00001 -3.11502 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 -0.00134 0.00000 0.00000 0.00000 0.00000 -0.00134 D95 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D96 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D99 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D100 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D101 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D104 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D105 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D106 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D107 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D108 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D109 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D110 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D111 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D112 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D113 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D114 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D115 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D116 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D117 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 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=-2.436455D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7578 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7118 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3586 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3424 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4102 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3607 -DE/DX = 0.0 ! ! R8 R(5,12) 1.448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3468 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2998 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3772 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3282 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3237 -DE/DX = 0.0 ! ! R14 R(8,25) 1.355 -DE/DX = 0.0 ! ! R15 R(9,31) 1.169 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5587 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5009 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0964 -DE/DX = 0.0 ! ! R22 R(12,33) 1.094 -DE/DX = 0.0 ! ! R23 R(12,34) 1.091 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3947 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3965 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4641 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3876 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3868 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0816 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4039 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0809 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3836 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0859 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0846 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0849 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4032 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4243 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1685 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.9018 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7616 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.503 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0023 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8854 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9336 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2368 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8122 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7861 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.809 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.168 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6186 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5738 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9444 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1096 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9826 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5026 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4446 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.677 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7872 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9259 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5037 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5631 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1288 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8706 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7481 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9783 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2722 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1584 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7379 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4706 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.6235 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4294 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3541 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8262 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9957 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1764 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0342 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1577 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8042 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2355 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6877 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0757 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6217 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1687 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2095 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2337 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0929 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6733 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4579 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6392 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9029 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.7319 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3695 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8966 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4961 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6204 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8809 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5334 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4705 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9961 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6409 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.7531 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6061 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5785 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.18 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2394 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9887 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.119 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8922 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8943 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.666 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4397 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9436 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4152 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6412 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0176 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3849 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.5974 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5498 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1583 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2919 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.977 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0211 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4345 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1205 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3873 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8483 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.1613 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.2658 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.4944 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1235 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9764 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.3266 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0229 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.8401 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7568 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8937 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0765 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3745 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1118 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3303 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.156 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3486 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1846 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.04 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.9428 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3053 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1815 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0922 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4214 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4782 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9533 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.3927 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.6831 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1046 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.386 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3101 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.9021 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7192 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.205 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9927 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6428 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9247 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2475 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.5875 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.845 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.4779 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2605 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.828 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8492 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.6289 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.9277 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7284 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.715 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.9232 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.6334 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.1228 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0592 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1082 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8639 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.9541 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9051 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2758 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5422 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5068 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.2719 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.23 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4064 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 47.0917 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -13.9214 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.5767 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0944 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3561 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4817 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2199 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5269 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8624 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0572 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5535 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.5053 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3525 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2307 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6271 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0812 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9486 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6828 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3469 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2881 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.6922 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6067 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2026 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.3607 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.6322 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.5298 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.4773 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.956 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0771 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1871 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7799 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8952 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0714 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0756 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9578 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9884 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1334 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0046 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8596 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.965 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1118 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0281 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.895 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0262 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9505 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8306 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0937 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0206 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.996 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9012 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0822 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0337 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9406 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9586 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0157 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0105 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9638 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.973 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0527 -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 0.274607D+01 0.697982D+01 0.232822D+02 x -0.193791D+01 -0.492567D+01 -0.164303D+02 y -0.100133D+01 -0.254512D+01 -0.848962D+01 z 0.166816D+01 0.424004D+01 0.141432D+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 0.335653D+03 0.497386D+02 0.553417D+02 aniso 0.270380D+03 0.400662D+02 0.445797D+02 xx 0.483580D+03 0.716592D+02 0.797316D+02 yx 0.335168D+02 0.496667D+01 0.552617D+01 yy 0.198483D+03 0.294122D+02 0.327255D+02 zx -0.361769D+02 -0.536086D+01 -0.596476D+01 zy -0.391096D+02 -0.579544D+01 -0.644830D+01 zz 0.324895D+03 0.481444D+02 0.535679D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.87895959 -0.99575979 2.99251388 9 -2.01916693 0.52051762 7.43086974 9 -10.76224827 -0.64461611 8.24729800 8 -2.79112613 0.05934913 -0.57327624 7 -2.38765609 4.72451914 2.57586619 7 2.66176570 -2.13032686 -1.18544945 7 -3.79615879 5.26542617 0.49375908 7 -5.01937103 7.68666141 3.81759575 7 8.95840272 -2.75818326 -14.11586063 6 -2.09434456 0.11186635 1.99841195 6 -0.32127347 -2.19681940 2.44798773 6 -0.66228013 2.60113002 2.53447667 6 -4.42228892 -0.10690336 3.69769696 6 -1.56138711 -4.63807058 1.55069842 6 2.20922369 -1.85584934 1.21311837 6 -4.29651776 0.10183291 6.32193174 6 -6.81921623 -0.51563653 2.67192318 6 5.15573978 -1.66013079 -1.76217664 6 -6.37957246 -0.06518468 7.89731711 6 -8.97125267 -0.70417922 4.16893954 6 -3.17014359 6.15898299 4.52721424 6 6.63547023 -1.00949275 0.27611851 6 -8.70988760 -0.47289827 6.76622929 6 5.99812983 -1.88509130 -4.38785462 6 -5.33025915 7.05536609 1.35559198 6 8.52988553 -1.49095852 -5.07584455 6 4.24988156 -2.50957478 -6.28215097 6 9.29821467 -1.71066009 -7.56526024 6 4.99810351 -2.73535141 -8.77951021 6 7.53367657 -2.33756130 -9.44577891 6 8.31563482 -2.56833370 -12.01084736 1 -0.01486912 -2.29074067 4.49496856 1 0.72864557 2.89649934 1.03380058 1 0.31399138 2.55996015 4.34983772 1 -1.85449937 -4.57800687 -0.48877659 1 -3.38979796 -4.91125737 2.47214222 1 -0.36325143 -6.26025434 1.99022592 1 -3.48126547 1.71770672 -0.97465420 1 -6.96519532 -0.69869797 0.63524870 1 -6.18778048 0.12052065 9.92594863 1 -10.82251106 -1.02315549 3.35352945 1 -2.33309423 6.02696129 6.38713200 1 8.62792596 -0.56337879 0.32344325 1 -6.71264720 7.93929087 0.13901483 1 9.92226043 -1.00998274 -3.64723812 1 2.29283939 -2.81126496 -5.75316310 1 11.25964180 -1.40373601 -8.07708573 1 3.63338024 -3.21896344 -10.23139513 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.274607D+01 0.697982D+01 0.232822D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.274607D+01 0.697982D+01 0.232822D+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 0.335653D+03 0.497386D+02 0.553417D+02 aniso 0.270380D+03 0.400662D+02 0.445797D+02 xx 0.363435D+03 0.538556D+02 0.599224D+02 yx -0.494351D+01 -0.732553D+00 -0.815075D+00 yy 0.190815D+03 0.282759D+02 0.314611D+02 zx -0.726019D+02 -0.107585D+02 -0.119704D+02 zy 0.367034D+02 0.543889D+01 0.605158D+01 zz 0.452708D+03 0.670844D+02 0.746415D+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,0.7487704444,-1.47408757 38,2.5918390884\F,-3.5565532755,-1.0101462925,1.7351241331\F,-6.955985 3087,-0.9926036889,-1.4922818905\O,-0.8103480988,0.3758691026,-1.21515 63217\N,-2.2342050093,1.9985357008,0.8480276384\N,1.5953197116,-1.0308 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